Poole Ch.P., Jr. Handbook of Superconductivity

186 Chapter 6: Crystal Structures of Classical Superconductors

p-FeS 2 type, pyrite, C2, cP12, (205)

Pa3-ca

Rho.98Se2, T c -- 6.0 K, a, PN, T = 295 K, R = 0.02

a = 6.0153 A, Z = 4 (Kjekshus

et aL,

1979; Matthias, 1955)

Atom WP x y z Occ.

Rh 4(a) 0 0 0

Se 8(c) 0.3800 0.3800 0.3800

0.98

aFor composition RhSel.75.

Compound a(A)

Tc(K) Ref.

PdSb 2 6.459 1.25 1

Rho.98Se 2 6.0153 6.0 a 2*, 3, 4*

RhTe 2 6.4481 1.51 5*, 3

aFor composition RhSel.75.

References: 1, Matthias

et al.

(1963); 2, Kjekshus

et al.

(1979); 3, Matthias (1955); 4, Geller and

Cetlin (1955); 5, Kjekshus

et al.

(1978)

MgCu 2 type, cubic Laves phase, C15, cF24, (227)

Fd3m-cb

HfV2, Tc -- 9.27 K, PX

a = 7.396 A, Z --- 8, Fig. 6.8b (Takei

et al.,

1985)

Atom WP x z a

Hf 8(b) 3 3

3-

8 8 8

V 16(c) 0 0 0

aOrigin at center (3m).

Compound a(/~)

To(K)

Ref.

ZrV 2 7.450" 8.8

HfV 2 7.396 b 9.27

Hfo. 84

Nb0.16

V2

7.390 10.67

LaRu 2 7.704 c 4.416 a

CeRu 2 7.536 a 6.221

Ceo.90Lao. 10Ru2 7.554 d 7.194

ThRu 2 7.653 a 4.1 a

LaOs 2 7.743 8.9

CaRh 2 7.525 6.4

SrRh 2 7.706 6.2

BaRh 2 7.852 6.0

CaIr 2 7.545 6.15

SrIr 2 7.700 5.7

ScIrz5 7.343 2.46

YIr 2 7.500 2.18

LuIr 3 7.434 2.89

ThIr 2 7.664 a 5.75 a

ZrIr2 7.359 4.10

1,2

3

4

5

6,7

8,2

9

10

9

5

11

(continued)

J. Tabulated Data 187

LaA12 8.13 3.23 12

KBi 2 9.501 3.58 13, 14

RbBi 2 9.609 4.25 14

CsBi 2 9.726 4.75 15

aValue taken from figure; transforms to a rhombohedral structure at 121 K, a = 5.341, c = 12.453 A

(values taken from figure) at 4 K (Lawson, 1978).

bTransforms to an orthorhombic structure at 118 K, a = 5.240, b = 5.147, c = 7.467 A (values taken

from figure) at 4 K (Lawson, 1978).

%ralue taken from figure; transforms to a tetragonal structure at 30 K, a = 5.419, c = 7.773 A at 6 K

(Lawson

et al.,

1974).

aValue taken from figure.

References: 1, Finkel' and Pushkarev (1980); 2, Matthias

et al.

(1963); 3, Takei

et al.

(1985); 4,

Shelton

et al.

(1977); 5, Houghton

et al.

(1982); 6, Cannon

et al.

(1973); 7, Lawson

et al.;

8, Wood

and Compton (1958); 9, Geballe

et al.

(1965); 10, Compton and Matthias (1959); 11, Matthias

et al.

(1961); 12, Smith and Luo (1967); 13, Zintl and Harder (1932); 14, Zhuravlev

et al.

(1958); 15,

Zhuravlev (1958).

MgZn 2 type, hexagonal Laves phase, C14, hP12, (194)

P63/mmc-hfa

ScRe2, T c = 4.2 K, PX

a = 5.271, c = 8.592 A, Z = 4, Figs. 6.8a, 6.1 lb (Kripyakevich

et al.,

1963; Phillips, 1989)

Atom WP x y

1 2 0.5625

Sc 4(f) ~

1

Re(1 ) 6(h) 0.1667 0.3334

Re(Z) 2(a) 0 0 0

Compound a(A) c(A) T c(K)

Ref.

Zr0.95V1.37Nb0.68

5.316 8.562 4.30 1, 2

ScTc 2 5.224 8.570

YTc 2 5.371 8.862

LuTc 2 5.310 8.736

ThTc 2 5.393 9.223

ZrTc 2 5.2185 8.6527

HfTc 2 5.2001 8.6175

ScRe 2 5.271 8.592

YRe 2 5.396 8.819

ThRe 2 5.4927 9.1010

ZrRe 2 5.267 8.632

HfRe 2 5.254 8.600

10.9

8.8

9.9

5.3

7.6

5.6

4.2

1.83

5.0

6.4

5.2

ScRu2 5.119 8.542 1.67

YRu 2 5.256 8.792 1.52

ZrRu 2 5.144 8.504 1.84

5,6

7

4

(continued)

188 Chapter 6: Crystal Structures of Classical Superconductors

ScOs2 5.179 8.484 4.6 7

YOs 2 5.307 8.786 4.7 7

LaOs2 a 5.419 9.083 5.9 9, 10

LuOs 2 5.254 8.661 3.49 7

ZrOs 2

5.219 8.538 3.00 8

HfOs 2 5.184 8.468 2.69 7

aprepared at 7.0 GPa.

References: 1, Raevskaya

et al.

(1968); 2, Roberts (1976); 3, Szklarz and Giorgi (1981); 4, Giorgi and

Szklarz (1970b); 5, Kripyakevich

et al.

(1963); 6, Phillips (1989); 7, Compton and Matthias (1959); 8,

Matthias

et al.

(1961); 9, Cannon

et al.

(1973); 10, Lawson

et al.

(1973).

I~-Mo2N type,

tI12,

(141)

I41/amd-eb

Mo2No.75 , T c = 5.0 K, a PX

a = 4.200 c = 8.010 A, Z = 4 (Evans and Jack, 1957; Roberts, 1976)

Atom

WP x y z b

Occ.

1

Mo 8(e) 0

1

N 4(b) 0

0.117

3

_

8

0.75

aFor nominal composition Mo2N.

6Origin at center (2/m).

2I-I-MoS 2 type, 2H-molybdenite, C7,

hP6,

(194)

P63/mmc-fc

MoS2, SX

a -- 3.15, c = 12.30 A, Z -- 2, Fig. 6.24 (Dickinson and Pauling, 1923)

Atom WP x

1 2 1

Mo 2(c) ~ ~

1 2

0.621

S 4(f) ~

[---]oct.

2(a) 0 0 0

Compound a(A) c(A) T c (K) Ref.

MoS2 3.1603 12.2943 < 1.2

Sr0.z(NH3)yTaS2

Lix(NH3)yMOS2 a ...

NaxMoS2 r ...

Ko.4MoS 2 3.2036

Rb0.3MoS 2 3.2039

CSo.3MoS 2 ...

CaxMoS2 e ...

Sro.2 (NH3)yMOS 2 ...

Sr0.2 (NH3)yWS2

18.30

19.039 b

14.998 a

16.5804

17.1937

19.606

f

,..

18.70 g

18.70

2.8

3.7

4.15

6.1

6.25

6.30

5.25

5.0

3.5

1,2

(continued)

J. Tabulated Data 189

Yb0.4 (NH3)yWS 2 ... 18.60 2.2 3

Sr0. 2(NH 3)yMoSe 2 ... 19.30 5.0 3

a0.4 < x < 1.0; chemical analysis detected no intercalated NH3, however, NH 3 molecules are

presumed to be present.

bProbably not hexagonal.

c0.3 < x < 0.6.

m _

dTetragonal cell, a = 14.081, c = 14.967 A, reported in Somoano

et al.

(1975).

e0.05 < X < 0.07.

/Orthorhombic, a = 8.894, b - 9.869, c = 18.640 A.

gTetragonal cell reported for SrxMoS 2 (0.06 < x < 0.10), a = 10.396, c = 18.620 A, T c = 5.6 K,

(Somoano

et al.,

1975).

References: 1, Somoano

et al.

(1973); 2, Dickinson and Pauling (1923); 3, Subba Rao

et al.

(1974); 4,

Somoano

et al.

(1975).

3R-MoS2 type, 3R-molybdenite,

hR9,

(160)

R3m-a 3

NbS2,

T c = 5.0 K, SX, R = 0.055

a = 3.3303, c -- 17.918 A, Z -- 3, Fig. 6.24 (Morosin, 1974; Hulliger, 1968)

Atom WP x y z

Nb 3(a) 0 0 0.4201

S(1) 3(a) 0 0 0.0000

S(2) 3(a) 0 0 0.1737

[]oct. 3(a) 0 0 0.59

Compound a(A) c(A) T c (K) Ref.

NbS 2

3.3303 17.918 5.0 a 1", 2

MoS 2 3.1620 18.3670 < 1.2 3, 4*

K0.4Mo S 2 3.2072 24.7915 5.5 3

Ca0. 2

(NH 3)yMoS 2 ... 27.69 3.6 5

Sr0. 5(NH 3)yMoS2 b ... 27.90 5.2 5

Bao. 2(NH 3)yMoS 2 ... 28.08 5.7 5

Yb0. 2

(NH 3 )yMO $2 c ... 27.63 2.4 5

aAccording to Meerschaut

et al.

(1990), 3R-NbS 2 is not superconducting.

bComposition Sr0.19(NH3)0.54MoS 2 from chemical analysis.

CComposition Yb0.10(NH3)0.15MoS 2 from chemical analysis.

References: 1, Morosin (1974); 2, HuUiger (1968); 3, Somoano

et al.

(1973); 4, Tak6uchi and

Nowacki (1964); 5, Subba Rao

et al.

(1974).

190 Chapter 6: Crystal Structures of Classical Superconductors

MoSi 2 type, C1 lb,

ti6,

(1939)

I4/mmm-ea

branch Zr2Cu

PdBi 2, T c = 4.25 K, PX

a = 3.362, c = 12.983 A, Z = 2 (Zhuravlev, 1957)

Atom WP x y

Pd 2(a) 0 0 0

Bi 4(e) 0 0 0.363

Compound a(A) c(A) T c(K) Ref.

MgHg 2 3.838 8.799 4.0

PdBi 2 3.362 12.983 4.25

1

2*

References: 1, Claeson and Luo (1966); 2, Zhuravlev (1957).

2H-NbS 2 type,

hP6,

(194)

P63/mmc-fb

NbSe2, T c = 7.13 K, SX, T = 298 K, R -- 0.030

a --- 3.4446, c = 12.5444 A, Z = 2, Fig. 6.24 (Marezio

et al.,

1972; Roeske

et al.,

1977)

Atom WP x y z

1

Nb 2(b) 0 0

1 2

0.1172

Se 4(f) g

Vqoct. 2(a) 0 0 0

Compound a a(A) c(A) T c (K) Ref.

NbS 2 3.31 11.89 6.2 1", 2

Rb0.33NbS2 3.3425 18.075 2.0 3

Cs0.34NbS2

3.3452 18.424 3.0 3"

(pyr)0.s NbS2 b 3.34 23.68 4.0 4

NbSe2 c 3.4446 12.5444 7.13 5*, 6

(NH3)TaS 2 3.324 18.14 4.2 4

LiOHaq + TaS2 3.330 17.84 4.5 4

NaOHaq + TaS 2 3.326 23.72 4.8 4

KOHaq + TaS2 3.328 18.04 5.3 4

RbOHaq + TaS 2 3.325 18.20 4.3 4

CsOHaq + TaS 2 3.330 18.56 3.8 4

aData for intercalates of TaS 2 with amides, alkylamines, substituted pyridines, etc. (T c < 5 K), most

with unknown polytype, reported in Gamble

et al.

(1971a, b); T c = 5.3 K, reported for misfit layer

compound (LaSe)l.14(NbSe2) 2, LaSe substructure refined in space group C1, a = 6.019, b = 5.998,

c = 36.540 A, ~ = fl = 7 = 90~ NbSe2 substructure in

Cmc21,

a = 3.4372, b = 6.004, c = 36.531 A

(Roesky

et aL,

1993).

bpyr = pyridine.

CTransform to a hexagonal superstructure at ,~40 K, a = 6.880, c = 12.482 A at 15 K (Marezio

et aL,

1972)*.

References: 1, Jellinek

et al.

(1960); 2, van Maaren and Schaeffer (1966); 3, Chen

et al.

(1993); 4,

Gamble

et al.

(1971a); 5, Marezio

et al.

(1972); 6, Roeske

et al.

(1977).

J. Tabulated Data 191

4H-NbSe 2 type, hP12, (187)

P6m2-ih2g2fa

NbSe2, T c = 6.3 K, SX, R = 0.144

a -- 3.44, c -- 25.24 A, Z -- 4, Fig. 6.24 (Brown and Beerntsen, 1965" Revolinsky

et al.,

1965)

Atom WP x y z

Nb(1) 2(g) 0 0 0.250

Nb(2) l(f) 2 ! !

3 3 2

Nb(3) l(a) 0 0 0

Se(1) 2(i) 2 ! 0.066

3 3

1 2 0.185

Se(2) 2(h) ~

1 2

0.318

Se(3) 2(h) ~

Se(4) 2(g) 0 0 0.432

[---]oct.

2(g) 0 0 0.125

[---]oct.

2(i) a ! 0.375

3 3

Compound a(A) c(A) T c (K) Ref.

NbSe 2 3.451 25.24 6.3 1, 2", 3*

Nbl.o5Se 2 3.446 25.16 5.9 1

References: 1, Revolinsky

et al.

(1965); 2, Kadijk

et al.

(1964); 3, Brown and Beemtsen (1965).

Ni2In type, B82,

hP6,

(194)

P63/mmc-dca

In2Bi, T c = 5.8 K, SX, T = 293 K, R = 0.097

a = 5.495, c = 6.579 A, Z = 2 (Kubiak, 1977; Degtyareva

et al.,

1981)

Atom WP x

1 2 3

In(l) 2(d) ~ ~

In(2) 2(a) 0 0 0

1 2 1

Bi 2(c) ~ ~

Compound a(A) c(A) T c (K) Ref.

Ino. 8o Sbo.2o a 5.364 6.408

In2Bi 5.496 6.579

5.8

5.8 b

1

1, 2*

aprepared at 5.5 GPa.

bT c

= 6.0 K for sample prepared at 7.5 GPa.

References: 1, Degtyareva

et al.

(1981); Kubiak (1977).

ot-ThSi 2 type, Co, tI12,

(141)

I41/amd-ea

ThSi2, T c = 3.2 K, SX

a = 4.134, c - 14.375 A, Z - 4, Fig. 6.14c (Brauer and Mitius, 1942; Cooper

et al.,

1970)

Atom WP x y

Z a

3 1

Th 4(a) 0 ~

1 0.2915

Si 8(e) 0

aOrigin at center (2/m).

(continued)

192

Chapter 6: Crystal Structures of Classical Superconductors

Compound a(A) c(A) T c (K) Ref.

CaSi2 a 4.283 13.53 1.58 1", 2

SrSi2 a 4.438 13.83 3.1 3*, 4

LaSi 2 4.326 13.84 2.5 2*

ThSi 2 4.134 14.375 3.2 5", 6

Tho.6Yo.4Si 2 ...... 4.6 6

BaGe2 a 4.769 14.737 4.93 7*, 4

YGe2 4.060 13.683 3.80 8, 6

aprepared at 4 GPa.

References: 1, Evers

et aL

(1982); 2, Nakano and Yamanaka (1994); 3, Evers

et al.

(1983); 4, Evers

et

al.

(1980a); 5, Brauer and Mitius (1942); 6, Cooper

et al.

(1970); 7, Evers

et al.

(1980b); 8, Schob and

Parth6 (1964).

3. AB 3

Types

Cr3Si type, A15,

cP8,

(223)

Pm3n-ca

Mo3Os, T c = 11.68 K, PX, R e = 0.0066

a = 4.9689/~, Z = 2, Figs 6.9a, b, 6.10b (van Reuth and Waterstrat, 1968; Blaugher

et al.,

1969)

Atom WP x y

1 0 1

Mo a 6(c) ~

Os b 2(a) 0 0 0

aMo -- Moo.953Oso.o47.

bOs -- OSo.858Noo.142 .

Compound a(A) Tc(K ) Ref.

Tio.73Iro.27

5.000 a 5.0 a

Tio.75 Sbo.25 5.2228 6.54

Vo.soOso.5o 4.809 5.7

V3Pt 4.8166 2.86

Vo.76Auo.24 4.880 a 2.96

V3A16 4.829 9.6

V3Ga 4.817 14.9

Vo.75 Sio.25 4.7250 C 17.0 a

Vo.76Geo.24 4.7830 6.2 a

Vo.81 Sno.19 4.98 3.8

1, 2*

3

4

2*,5

6,2*

7

8*

9

10, 11

12, 11

Nb3Rh

5.1317 2.64 13

Nb3Pt 5.1547 10.9 13, 2*

Nb3Au 5.2027 11.5 13, 2*

Nb3A1 5.180 19.1 14, 15, 16"

Nb3Alo.75Geo.25 5.174 20.52 17, 18*

Nbo.76 Gao.24 5.168 20.7 19

Nb3In e 5.303 9.2 20

(continued)

J. Tabulated Data 193

Nb0.82 Si0.18 5.15 4.4 f 21

Nb0.77Ge0.23 5.156 17 g 22, 23*

Nbo.75 Sno.25 5.289 h 17.9 24

Nbo.83 Sbo.17 5.265 1.95 25

Nb3Bi i 5.320 3.05 26

Ta3Sn 5.2801 8.35 27

Cr0.72Ru0.28 4.679 3.42 28, 2*

Cr0.72Os0.28 4.682 4.68 29, 2*

MOo.4oTco.6o 4.9350 13.5 30

Moo.vReo.3 j 4.980 15 31

Mo0.75Os0.25 4.969 12.70 29, 2*

Mo0.vsIro.22 4.975 8.55 29, 2", 32*

Mo0.82Pt0.18 4.989 4.65 33, 2*

Mo0.77 Si0.23 4.900 1.70 29, 34*

MOo.77 Geo.23 4.937 1.80 29

aValue taken from figure.

bFilm prepared by cocondensation.

CTransforms to a tetragonal structure at 21 K, a = 4.7150, c = 4.7275 A at 10 K (values taken from

figure) (Chaddah and Simmons, 1983).

aT e

-- 11.2 K reported for sputtered film (Somekh and Evetts, 1977),

eprepared at 4-7 GPa.

iT e

-- 14.0 K reported for sputtered film (Somekh and Evetts, 1977).

gT c

up to 23.2 K reported for sputtered films (Gavaler, 1973; Testardi

et al.,

1974; Krevet

et al.,

1980).

hTransforms to a tetragonal structure at 43 K, a = 5.298, c = 5.252A at 10 K (values taken from

figure) (Mailfert

et al.,

1967).

/Prepared above 3.2 GPa.

JSputtered film.

References: 1, Junod

et al.

(1976); 2, van Reuth and Waterstrat (1968); 3, Ramakrishnan and Chandra

(1984); 4, Susz

et al.

(1979); 5, Blaugher

et al.

(1969); 6, Fltikiger

et al.

(1975); 7, Hartsough and

Hammond (1971); 8, Fltikiger

et al.

(1976); 9, Jorda and Muller (1982); 10, Luo

et al.

(1970); 11,

Flfikiger (1981); 12, Morton

et al.

(1979); 13, Zegler (1965); 14, Jorda

et al.

(1980); 15, Fliikiger

et al.

(1981); 16, Sweedler and Cox (1975); 17, Arrhenius

et al.

(1968); 18, Christensen

et al.

(1991); 19,

Jorda

et al.

(1977); 20, Banus

et al.

(1962); 21, Waterstrat

et al.

(1979); 22, Jorda

et al.

(1978); 23,

Rasmussen and Hazell (1979); 24, Junod

et al.

(1978); 25, Junod

et al.

(1970); 26, Killpatrick (1964);

27, Courtney

et al.

(1965); 28, Fliikiger

et al.

(1970); 29, Fliikiger

et al.

(1974); 30, Marples and Koch

(1972); 31, Gavaler

et al.

(1972); 32, Koksbang

et al.

(1989); 33, Flfikiger

et al.

(1973); 34,

Christensen (1983).

Cu3Au type, L 12,

cP4,

(221)

Pm3m-ca

La3In, T c = 9.7 K, PX

a = 5.070 A, Z -- 1 Figs. 6.5, 6.6 (Garde

et al.,

1993)

Atom WP x

1 1

La

In 1 (a) 0 0 0

(continued)

194

Chapter 6: Crystal Structures of Classical Superconductors

Compound a(A) Tr Ref.

ZrHg 3 4.368 3.28 1

LuGa 3 4.191 2.30 1

CaT13 4.796 2.04 1

YT13 4.678 1.52 1

LaT13 4.799 1.63 1

LaSn 3 4.771 6.02 1

ThSn 3 4.714 3.33 1

NaPb 3 4.888 5.62 1

YPb 3 4.813 4.72 1

LaPb 3 4.905 4.10 1

ThPb 3 4.853 5.55 1

SrBi 3 5.035 5.70 1

La3Ga 5.610 5.8 2

La3In 5.070 9.7 2

La 3 T1 5.06 8.86 3

La 3 Sn 5.102 6.2 2

Tlo.74Bio.26 4.677 4.15 4

References: 1, Havinga

et al.

(1970); 2, Garde

et al.

(1993); 3, Heiniger

et al.

(1973); 4, Rong-Yao

(1986).

Fe3C type, cementite, D011, oP16, (62)Pnma-dc

2

Gd3Co, SX, R = 0.099

a = 7.05, b = 9.54, c = 6.32 A, Z = 4 (Strydom and Alberts, 1970)

Atom WP x

Gd(1) 8(d) 0.1758

Gd(2) 4(c) 0.0416

Co 4(c) 0.3880

0.0651

1

_

4

1

_

4

0.1738

0.6372

0.4512

Compound a(A) b(A) c(A) Tr (K)

Ref.

La 3 Ru 7.465 10.016 6.570

La 3 Co 7.282 10.020 6.594

La3Ir 7.458 10.096 6.662

La3Ni 7.189 10.160 6.650

La 3 Ge 7.416 9.954 6.497

Gd3Co 7.05 9.54 6.32

4.2

4.0

n.o.

6.2

3.7

2*

References: 1, Garde

et al.

(1993); 2, Strydom and Alberts (1970).

J. Tabulated Data 195

LT-Mg3Cd type, O019,

hP8,

(194)

P63/mmc-hd

La3A1 , T c = 5.8 K, PX

a -- 7.192, c = 5.528 A, Z -- 2, Fig. 6.5 (Garde

et al.,

1993)

Atom WP x y z

1

La 6(h) 0.1667 0.3333

1 2 3

A1

2(d) ~ ~ a

Compound a(A) c(A) T c (K) Ref.

La3A1 7.192 5.528 5.8 1

Moo.69Pto.31 5.612 4.502 7.8 2

UPt 3 5.7534 4.9011 0.5 3, 4

References: 1, Garde

et al.

(1993); 2, Fliikiger

et al.

(1973); 3, Trinkl

et al.

(1996); 4, Wiichner

et al.

(1993).

Ni3P type,

DO e, t132,

(82)

I54-g 4

Ni3P, SX, R -- 0.083

a -- 8.954, c = 4.386 A, Z = 8 (Rundqvist

et al.,

1962)

Atom WP x y

Ni(1) 8(g) 0.0775 0.1117

Ni(2) 8(g) 0.1351 0.4679

Ni(3) 8(g) 0.3311 0.2800

P 8(g) 0.2862 0.0487

0.2609

0.0235

0.2476

0.0193

Compound a(A) c(A) T c (K)

Ref.

Mo3P 9.729 4.923 5.31

W3P 9.890 4.808 2.26

Ni3P 8.954 4.386 ...

1,2

2

3*

References: 1, Sch6nberg (1954); 2, Blaugher

et al.

(1965); 3, Rundqvist

et al.

(1962).

SrPb 3 type, L6o,

tP4,

(123)

P4/mmm-eca

BaBi3, T c -- 5.69 K, PX, RT

a -- 5.188, c = 5.157 A, Z = 1 (Zhuravlev and Melik-Adamyan, 1961)

Atom WP x y

Ba l(a) 0 0 0

1 1

Bi(1) 2(e) 0 ~

1 1 0

Bi(2) l(c) ~

Compound a(A) c(A) T c(K)

Ref.

BaBi 3

5.19 5.16 5.80

SrPb 3 4.962 5.025 1.85

1,2

1

References: 1, Havinga

et al. (1970);

2, Zhuravlev and Melik-Adamyan (1961).

Poole Ch.P., Jr. Handbook of Superconductivity

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