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DOE OSTI2020

Materials Data on Lu(Al5Re)2 by Materials Project

LuRe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.39 Å) and two longer (3.51 Å) Lu–Re bond lengths. There are a spread of Lu–Al bond distances ranging from 3.04–3.50 Å. In the second Lu site, Lu is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Lu–Al bond distances ranging from 3.04–3.28 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to one Lu and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.74 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Re, and four Al atoms. There are two shorter (2.72 Å) and two longer (3.08 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Lu, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.14 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.04 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.11 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Lu, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.03 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Lu, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.97 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Re, and eight Al atoms. There are two shorter (2.75 Å) and two longer (3.06 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Re, and nine Al atoms. There are two shorter (2.68 Å) and two longer (2.89 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two Lu, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.71 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to one Lu, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.97 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Lu, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Lu, two Re, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(Al5Re)2 by Materials Project

DyRe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Dy–Al bond distances ranging from 3.11–3.31 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Re and sixteen Al atoms. All Dy–Re bond lengths are 3.44 Å. There are a spread of Dy–Al bond distances ranging from 3.07–3.49 Å. Re is bonded in a 10-coordinate geometry to one Dy and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Dy, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.87 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to one Dy, two equivalent Re, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.98 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Dy, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.99 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and nine Al atoms. The Al–Dy bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Dy, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.91 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Dy, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.63 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and nine Al atoms. The Al–Dy bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and nine Al atoms. The Al–Dy bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and nine Al atoms. The Al–Dy bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and seven Al atoms. There are one shorter (2.77 Å) and two longer (2.88 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Dy, two equivalent Re, and eight Al atoms. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Dy, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(Al5Re)2 by Materials Project

Y(ReAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.40 Å) and two longer (3.52 Å) Y–Re bond lengths. There are a spread of Y–Al bond distances ranging from 3.06–3.50 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Y–Al bond distances ranging from 3.07–3.28 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to one Y and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Y and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.74 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Re, and four Al atoms. There are two shorter (2.74 Å) and two longer (3.07 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Y, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.14 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.05 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Y, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Y, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–3.00 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Y, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.96 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Y, two equivalent Re, and eight Al atoms. There are two shorter (2.77 Å) and two longer (3.04 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Y, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.89 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Y, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.70 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to one Y, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.97 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Y, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Y, two Re, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaReSi by Materials Project

TaReSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to six Re and five Si atoms. There are a spread of Ta–Re bond distances ranging from 2.79–2.88 Å. There are a spread of Ta–Si bond distances ranging from 2.66–2.97 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to six Re and five Si atoms. There are a spread of Ta–Re bond distances ranging from 2.91–3.20 Å. There are three shorter (2.65 Å) and two longer (2.70 Å) Ta–Si bond lengths. In the third Ta site, Ta is bonded in a 9-coordinate geometry to six Re and five Si atoms. There are four shorter (2.87 Å) and two longer (3.12 Å) Ta–Re bond lengths. There are two shorter (2.67 Å) and three longer (2.69 Å) Ta–Si bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to six Ta, two equivalent Re, and four Si atoms. Both Re–Re bond lengths are 2.94 Å. There are two shorter (2.52 Å) and two longer (2.57 Å) Re–Si bond lengths. In the second Re site, Re is bonded in a 8-coordinate geometry to six Ta, three Re, and four Si atoms. There are one shorter (2.98 Å) and one longer (3.03 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.43–2.55 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Ta and six Re atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ta and three Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(Al5Re)2 by Materials Project

Ho(ReAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.40 Å) and two longer (3.52 Å) Ho–Re bond lengths. There are a spread of Ho–Al bond distances ranging from 3.06–3.51 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Ho–Al bond distances ranging from 3.05–3.29 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to one Ho and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.56–2.80 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.74 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Re, and four Al atoms. There are two shorter (2.73 Å) and two longer (3.08 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Ho, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.14 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.05 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Ho, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–3.11 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Ho, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.04 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Ho, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.97 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Ho, two equivalent Re, and eight Al atoms. There are two shorter (2.76 Å) and two longer (3.05 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Ho, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.90 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Ho, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.72 Å. In the tenth Al site, Al is bonded in a 2-coordinate geometry to one Ho, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.97 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Ho, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Ho, two Re, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbReSi by Materials Project

NbReSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to six Re and five Si atoms. There are a spread of Nb–Re bond distances ranging from 2.80–2.89 Å. There are a spread of Nb–Si bond distances ranging from 2.67–2.99 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to six Re and five Si atoms. There are a spread of Nb–Re bond distances ranging from 2.93–3.21 Å. There are a spread of Nb–Si bond distances ranging from 2.65–2.70 Å. In the third Nb site, Nb is bonded in a 9-coordinate geometry to six Re and five Si atoms. There are four shorter (2.88 Å) and two longer (3.13 Å) Nb–Re bond lengths. There are a spread of Nb–Si bond distances ranging from 2.68–2.71 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to six Nb, two equivalent Re, and four Si atoms. Both Re–Re bond lengths are 2.93 Å. There are two shorter (2.51 Å) and two longer (2.58 Å) Re–Si bond lengths. In the second Re site, Re is bonded in a 8-coordinate geometry to six Nb, three Re, and four Si atoms. There are one shorter (2.98 Å) and one longer (3.02 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.43–2.56 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Nb and six Re atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Nb and three Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Re3Se4O7 by Materials Project

K2Re3Se4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one Se2- and four O2- atoms. The K–Se bond length is 3.51 Å. There are a spread of K–O bond distances ranging from 2.64–3.12 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.39 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a water-like geometry to four Se2- and two O2- atoms. There are a spread of Re–Se bond distances ranging from 2.70–2.76 Å. There is one shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are one shorter (2.48 Å) and three longer (2.49 Å) Re–Se bond lengths. The Re–O bond length is 1.70 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.48–2.52 Å. The Re–O bond length is 1.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, three Re+6.67+, and two O2- atoms. There are one shorter (3.00 Å) and one longer (3.36 Å) Se–O bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+6.67+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 3.05–3.62 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 3.01 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 3.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Re+6.67+, and two Se2- atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Re+6.67+, and one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Re+6.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Re+6.67+, and two Se2- atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Se2- and two O2- atoms. There is one shorter (1.35 Å) and one longer (1.40 Å) O–O bond length. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Se2-, and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Sn by Materials Project

Re3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Re sites. In the first Re site, Re is bonded to eight Re and four equivalent Sn atoms to form ReRe8Sn4 cuboctahedra that share corners with four equivalent SnRe12 cuboctahedra, corners with fourteen ReRe8Sn4 cuboctahedra, edges with six equivalent SnRe12 cuboctahedra, edges with twelve ReRe8Sn4 cuboctahedra, faces with four equivalent SnRe12 cuboctahedra, and faces with sixteen ReRe8Sn4 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.81–2.90 Å. There are two shorter (2.84 Å) and two longer (2.86 Å) Re–Sn bond lengths. In the second Re site, Re is bonded to eight Re and four equivalent Sn atoms to form ReRe8Sn4 cuboctahedra that share corners with four equivalent SnRe12 cuboctahedra, corners with fourteen ReRe8Sn4 cuboctahedra, edges with six equivalent SnRe12 cuboctahedra, edges with twelve ReRe8Sn4 cuboctahedra, faces with four equivalent SnRe12 cuboctahedra, and faces with sixteen ReRe8Sn4 cuboctahedra. Both Re–Re bond lengths are 2.81 Å. There are two shorter (2.84 Å) and two longer (2.86 Å) Re–Sn bond lengths. In the third Re site, Re is bonded to eight Re and four equivalent Sn atoms to form ReRe8Sn4 cuboctahedra that share corners with four equivalent SnRe12 cuboctahedra, corners with fourteen ReRe8Sn4 cuboctahedra, edges with six equivalent SnRe12 cuboctahedra, edges with twelve ReRe8Sn4 cuboctahedra, faces with four equivalent SnRe12 cuboctahedra, and faces with sixteen ReRe8Sn4 cuboctahedra. There are one shorter (2.82 Å) and one longer (2.90 Å) Re–Re bond lengths. There are two shorter (2.84 Å) and two longer (2.86 Å) Re–Sn bond lengths. Sn is bonded to twelve Re atoms to form SnRe12 cuboctahedra that share corners with six equivalent SnRe12 cuboctahedra, corners with twelve ReRe8Sn4 cuboctahedra, edges with eighteen ReRe8Sn4 cuboctahedra, faces with eight equivalent SnRe12 cuboctahedra, and faces with twelve ReRe8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbThRe4 by Materials Project

ThTbRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Tb, and twelve Re atoms. All Th–Th bond lengths are 3.33 Å. The Th–Tb bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.18–3.30 Å. Tb is bonded in a 12-coordinate geometry to one Th, three equivalent Tb, and twelve Re atoms. All Tb–Tb bond lengths are 3.33 Å. All Tb–Re bond lengths are 3.18 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Tb and six equivalent Re atoms to form ReTb6Re6 cuboctahedra that share corners with twelve equivalent ReTb3Th3Re6 cuboctahedra, edges with six equivalent ReTb6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReTb3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReTb6Re6 cuboctahedra. All Re–Re bond lengths are 2.85 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Tb, and six Re atoms to form ReTb3Th3Re6 cuboctahedra that share corners with eighteen ReTb6Re6 cuboctahedra, edges with six equivalent ReTb3Th3Re6 cuboctahedra, and faces with eighteen ReTb6Re6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErThRe4 by Materials Project

ThErRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Er, and twelve Re atoms. All Th–Th bond lengths are 3.31 Å. The Th–Er bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.16–3.30 Å. Er is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are nine shorter (3.16 Å) and three longer (3.17 Å) Er–Re bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Er and six equivalent Re atoms to form ReEr6Re6 cuboctahedra that share corners with twelve equivalent ReEr3Th3Re6 cuboctahedra, edges with six equivalent ReEr6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.72 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReEr3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReEr6Re6 cuboctahedra. All Re–Re bond lengths are 2.86 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Er, and six Re atoms to form ReEr3Th3Re6 cuboctahedra that share corners with eighteen ReEr6Re6 cuboctahedra, edges with six equivalent ReEr3Th3Re6 cuboctahedra, and faces with eighteen ReEr6Re6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.75 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YThRe4 by Materials Project

ThYRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Y, and twelve Re atoms. All Th–Th bond lengths are 3.31 Å. The Th–Y bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.17–3.30 Å. Y is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are a spread of Y–Re bond distances ranging from 3.17–3.19 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReY3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReY6Re6 cuboctahedra. All Re–Re bond lengths are 2.85 Å. In the second Re site, Re is bonded to six equivalent Y and six equivalent Re atoms to form ReY6Re6 cuboctahedra that share corners with twelve equivalent ReY3Th3Re6 cuboctahedra, edges with six equivalent ReY6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Y, and six Re atoms to form ReY3Th3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReY3Th3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.76 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyThRe4 by Materials Project

ThDyRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Dy, and twelve Re atoms. All Th–Th bond lengths are 3.32 Å. The Th–Dy bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.18–3.30 Å. Dy is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are six shorter (3.17 Å) and six longer (3.18 Å) Dy–Re bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Dy and six equivalent Re atoms to form ReDy6Re6 cuboctahedra that share corners with twelve equivalent ReDy3Th3Re6 cuboctahedra, edges with six equivalent ReDy6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.73 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReDy3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReDy6Re6 cuboctahedra. All Re–Re bond lengths are 2.86 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Dy, and six Re atoms to form ReDy3Th3Re6 cuboctahedra that share corners with eighteen ReDy6Re6 cuboctahedra, edges with six equivalent ReDy3Th3Re6 cuboctahedra, and faces with eighteen ReDy6Re6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Re6Se8(Cl3O)2 by Materials Project

Cs3Re6Se8(OCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to five Se2-, one O2-, and five Cl1- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.03 Å. The Cs–O bond length is 3.18 Å. There are a spread of Cs–Cl bond distances ranging from 3.55–4.04 Å. In the second Cs1+ site, Cs1+ is bonded to six Se2-, two equivalent O2-, and four Cl1- atoms to form distorted CsSe6Cl4O2 cuboctahedra that share corners with eight ReSe4Cl square pyramids, edges with four ReSe4Cl square pyramids, and faces with two equivalent ReSe4Cl square pyramids. There are a spread of Cs–Se bond distances ranging from 3.98–4.10 Å. Both Cs–O bond lengths are 3.59 Å. There are two shorter (3.46 Å) and two longer (3.62 Å) Cs–Cl bond lengths. There are three inequivalent Re+3.83+ sites. In the first Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share corners with two equivalent CsSe6Cl4O2 cuboctahedra, an edgeedge with one CsSe6Cl4O2 cuboctahedra, and edges with four ReSe4Cl square pyramids. There are two shorter (2.51 Å) and two longer (2.54 Å) Re–Se bond lengths. The Re–Cl bond length is 2.45 Å. In the second Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share a cornercorner with one CsSe6Cl4O2 cuboctahedra, an edgeedge with one CsSe6Cl4O2 cuboctahedra, and edges with four ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.58 Å. The Re–Cl bond length is 2.42 Å. In the third Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share a cornercorner with one CsSe6Cl4O2 cuboctahedra, edges with four ReSe4Cl square pyramids, and a faceface with one CsSe6Cl4O2 cuboctahedra. There are a spread of Re–Se bond distances ranging from 2.55–2.57 Å. The Re–Cl bond length is 2.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, three Re+3.83+, and one O2- atom. The Se–O bond length is 3.72 Å. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and three Re+3.83+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. O2- is bonded in a 1-coordinate geometry to two Cs1+, one Se2-, and three Cl1- atoms. There are a spread of O–Cl bond distances ranging from 3.12–3.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.83+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Re+3.83+, and two equivalent O2- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+, one Re+3.83+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Re3S4O7 by Materials Project

K2Re3S4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.33 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (3.61 Å) and one longer (3.63 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.72–3.19 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.37–2.51 Å. The Re–O bond length is 1.76 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.36–2.47 Å. The Re–O bond length is 1.78 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.38–2.50 Å. The Re–O bond length is 1.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The S–O bond length is 2.73 Å. In the second S2- site, S2- is bonded in a 9-coordinate geometry to one K1+, three Re+6.67+, and five O2- atoms. There are a spread of S–O bond distances ranging from 2.98–3.41 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and three Re+6.67+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Re+6.67+, and two equivalent S2- atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom. The O–O bond length is 1.26 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one S2-, and one O2- atom. The O–O bond length is 1.28 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and one O2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ and two equivalent S2- atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Re+6.67+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaRe3S4O7 by Materials Project

BaRe3S4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.12 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are one shorter (2.38 Å) and three longer (2.39 Å) Re–S bond lengths. The Re–O bond length is 1.75 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are two shorter (2.38 Å) and two longer (2.39 Å) Re–S bond lengths. The Re–O bond length is 1.74 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.38–2.40 Å. The Re–O bond length is 1.70 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Re+6.67+ and one O2- atom. The S–O bond length is 3.07 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The S–O bond length is 3.21 Å. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+6.67+ and two O2- atoms. There are one shorter (3.11 Å) and one longer (3.48 Å) S–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re+6.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Re+6.67+, and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.37 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one S2-, and one O2- atom. The O–O bond length is 1.34 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. The O–O bond length is 1.37 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one S2-, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Re6(S4Cl3)2 by Materials Project

Cs3Re6(S4Cl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two S2- and five Cl1- atoms. There are one shorter (3.54 Å) and one longer (3.70 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.51–3.83 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six S2- and four Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.66–4.04 Å. There are two shorter (3.54 Å) and two longer (3.55 Å) Cs–Cl bond lengths. There are three inequivalent Re+3.17+ sites. In the first Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.42 Å) and two longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.44 Å. In the second Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.44–2.46 Å. The Re–Cl bond length is 2.45 Å. In the third Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. All Re–S bond lengths are 2.41 Å. The Re–Cl bond length is 2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.17+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.17+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.17+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re+3.17+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re+3.17+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.17+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrRe3Se4O11 by Materials Project

(SrRe3(Se2O5)2)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule and one SrRe3(Se2O5)2 sheet oriented in the (0, 1, 0) direction. In the SrRe3(Se2O5)2 sheet, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.78 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.73 Å) and one longer (1.78 Å) Re–O bond length. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.47–2.50 Å. The Re–O bond length is 1.71 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.54 Å. The Re–O bond length is 1.70 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 2-coordinate geometry to two Re+6.67+ atoms. In the second Se site, Se is bonded in a 3-coordinate geometry to two Re+6.67+ and one O2- atom. The Se–O bond length is 2.93 Å. In the third Se site, Se is bonded in a 2-coordinate geometry to two Re+6.67+ atoms. In the fourth Se site, Se is bonded in a 2-coordinate geometry to two Re+6.67+ and one O2- atom. The Se–O bond length is 3.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.31 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ and one Se atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Re+6.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.37 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two O2- atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Re+6.67+, and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrRe3S4O11 by Materials Project

SrRe3S4O9O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one SrRe3S4O9 framework. In the SrRe3S4O9 framework, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.95 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.37–2.40 Å. The Re–O bond length is 1.72 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.37–2.40 Å. The Re–O bond length is 1.70 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.38–2.40 Å. The Re–O bond length is 1.70 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the second S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the third S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the fourth S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.26 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Re+6.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.32 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.39 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.29 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one O2- atom.

36 MATERIALS SCIENCE↗