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DOE OSTI2020

Materials Data on Ce2Cu3Sb4 by Materials Project

Ce2Cu3Sb4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.30 Å) and four longer (3.35 Å) Ce–Sb bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.40 Å) and four longer (3.47 Å) Ce–Sb bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing CuSb4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.71 Å) Cu–Sb bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.48 Å) and four longer (2.63 Å) Cu–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to four Ce3+, two equivalent Cu2+, and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.18 Å. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Cu2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu6Sb6S17 by Materials Project

Eu6Sb6S14(S3) crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share a cornercorner with one SbS5 square pyramid and edges with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 3.00–3.12 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share a cornercorner with one SbS5 square pyramid and edges with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.96–3.25 Å. In the third Eu+2.67+ site, Eu+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.98–3.26 Å. In the fourth Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 3.03–3.41 Å. In the fifth Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 3.00–3.23 Å. In the sixth Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 3.01–3.22 Å. There are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.98 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.13 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.13 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two EuS7 pentagonal bipyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.12 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.28 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.55 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Eu+2.67+ and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Eu+2.67+ and two S2- atoms. The S–S bond length is 2.12 Å. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Eu+2.67+ and one S2- atom. In the fourth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with four SEu4Sb trigonal bipyramids, edges with three SEu4Sb trigonal bipyramids, and edges with two SEu2Sb2 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Eu+2.67+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Eu+2.67+ and three Sb3+ atoms. In the seventh S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with two equivalent SEu4Sb trigonal bipyramids, corners with two SEu2Sb2 trigonal pyramids, and edges with four SEu4Sb trigonal bipyramids. In the eighth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with four SEu4Sb trigonal bipyramids, corners with two SEu2Sb2 trigonal pyramids, and edges with three SEu4Sb trigonal bipyramids. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Eu+2.67+ and four Sb3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to one Eu+2.67+ and two Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Eu+2.67+ and one Sb3+ atom. In the twelfth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with four SEu4Sb trigonal bipyramids, edges with two SEu4Sb trigonal bipyramids, and edges with two SEu2Sb2 trigonal pyramids. In the thirteenth S2- site, S2- is bonded to two Eu+2.67+ and two Sb3+ atoms to form SEu2Sb2 trigonal pyramids that share corners with two SEu4Sb trigonal bipyramids, corners with two equivalent SEu2Sb2 trigonal pyramids, and edges with three SEu4Sb trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to two Eu+2.67+ and two Sb3+ atoms to form distorted SEu2Sb2 trigonal pyramids that share corners with two SEu4Sb trigonal bipyramids, corners with two equivalent SEu2Sb2 trigonal pyramids, and edges with three SEu4Sb trigonal bipyramids. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Eu+2.67+ and two Sb3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Eu+2.67+ and one Sb3+ atom. In the seventeenth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with two equivalent SEu4Sb trigonal bipyramids, edges with four SEu4Sb trigonal bipyramids, and edges with two SEu2Sb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSb3 by Materials Project

NiSb3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent Sb+0.67- atoms to form corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ni–Sb bond lengths are 2.59 Å. Sb+0.67- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and two equivalent Sb+0.67- atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si6Sb2H36(C4O)3 by Materials Project

Si6Sb2H36(C4O)3 is Magnesium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Si6Sb2H36(C4O)3 clusters. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two C4-, one Sb3-, and one O2- atom. There is one shorter (1.88 Å) and one longer (1.89 Å) Si–C bond length. The Si–Sb bond length is 2.63 Å. The Si–O bond length is 1.65 Å. In the second Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two C4-, one Sb3-, and one O2- atom. Both Si–C bond lengths are 1.88 Å. The Si–Sb bond length is 2.62 Å. The Si–O bond length is 1.65 Å. In the third Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two C4-, one Sb3-, and one O2- atom. There is one shorter (1.88 Å) and one longer (1.89 Å) Si–C bond length. The Si–Sb bond length is 2.62 Å. The Si–O bond length is 1.65 Å. In the fourth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two C4-, one Sb3-, and one O2- atom. Both Si–C bond lengths are 1.88 Å. The Si–Sb bond length is 2.61 Å. The Si–O bond length is 1.66 Å. In the fifth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two C4-, one Sb3-, and one O2- atom. Both Si–C bond lengths are 1.88 Å. The Si–Sb bond length is 2.61 Å. The Si–O bond length is 1.65 Å. In the sixth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two C4-, one Sb3-, and one O2- atom. Both Si–C bond lengths are 1.88 Å. The Si–Sb bond length is 2.61 Å. The Si–O bond length is 1.65 Å. There are twelve inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a distorted trigonal non-coplanar geometry to three Si4+ atoms. In the second Sb3- site, Sb3- is bonded in a distorted trigonal non-coplanar geometry to three Si4+ atoms. There are thirty-six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH5(O2F3)2 by Materials Project

H2(H3O2)2(H2O2)6(SbF4)4(F2)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules, one hydrogen molecule, two hydrogen peroxide molecules, two water molecules, one H3O2 cluster, and two SbF4 clusters. In the H3O2 cluster, there are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.61 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.63 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.30 Å) H–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two H atoms. In the second O site, O is bonded in a 1-coordinate geometry to two H atoms. In each SbF4 cluster, Sb is bonded in a 2-coordinate geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.77–2.30 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Br9 by Materials Project

Sb2Br9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sb2Br9 sheet oriented in the (0, 0, 1) direction. Sb+1.50+ is bonded to six Br+0.33- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–Br bond distances ranging from 2.52–2.86 Å. There are four inequivalent Br+0.33- sites. In the first Br+0.33- site, Br+0.33- is bonded in a linear geometry to two equivalent Sb+1.50+ atoms. In the second Br+0.33- site, Br+0.33- is bonded in a linear geometry to two equivalent Sb+1.50+ atoms. In the third Br+0.33- site, Br+0.33- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the fourth Br+0.33- site, Br+0.33- is bonded in a single-bond geometry to one Sb+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCrSb3 by Materials Project

DyCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Dy–Sb bond distances ranging from 3.19–3.33 Å. Cr6+ is bonded to six Sb3- atoms to form a mixture of edge, face, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cr–Sb bond distances ranging from 2.68–2.73 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Sb3- atoms. There are two shorter (3.02 Å) and two longer (3.10 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to one Dy3+, four equivalent Cr6+, and one Sb3- atom. The Sb–Sb bond length is 3.21 Å. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent Dy3+, two equivalent Cr6+, and one Sb3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSbPt5 by Materials Project

CePt5Sb crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to twelve Pt+1.20- atoms to form CePt12 cuboctahedra that share edges with six equivalent CePt12 cuboctahedra, edges with ten PtCe3Sb2Pt7 cuboctahedra, and faces with five PtCe3Sb2Pt7 cuboctahedra. There are a spread of Ce–Pt bond distances ranging from 3.13–3.30 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+1.20- atoms. There are a spread of Ce–Pt bond distances ranging from 3.08–3.63 Å. There are eight inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded to three Ce3+, seven Pt+1.20-, and two equivalent Sb3+ atoms to form distorted PtCe3Sb2Pt7 cuboctahedra that share corners with thirteen PtCe3Sb2Pt7 cuboctahedra, edges with two equivalent CePt12 cuboctahedra, edges with six PtCe3Sb2Pt7 cuboctahedra, a faceface with one CePt12 cuboctahedra, and faces with five PtCe3Sb2Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.69–2.83 Å. Both Pt–Sb bond lengths are 2.85 Å. In the second Pt+1.20- site, Pt+1.20- is bonded to three Ce3+, seven Pt+1.20-, and two equivalent Sb3+ atoms to form distorted PtCe3Sb2Pt7 cuboctahedra that share corners with ten PtCe3Sb2Pt7 cuboctahedra, edges with two equivalent CePt12 cuboctahedra, edges with four PtCe3Sb2Pt7 cuboctahedra, a faceface with one CePt12 cuboctahedra, and faces with nine PtCe3Sb2Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.68–2.86 Å. Both Pt–Sb bond lengths are 2.84 Å. In the third Pt+1.20- site, Pt+1.20- is bonded in a 12-coordinate geometry to three Ce3+, seven Pt+1.20-, and two equivalent Sb3+ atoms. There are two shorter (2.80 Å) and one longer (2.89 Å) Pt–Pt bond lengths. Both Pt–Sb bond lengths are 2.83 Å. In the fourth Pt+1.20- site, Pt+1.20- is bonded to three Ce3+, seven Pt+1.20-, and two equivalent Sb3+ atoms to form distorted PtCe3Sb2Pt7 cuboctahedra that share corners with ten PtCe3Sb2Pt7 cuboctahedra, edges with two equivalent CePt12 cuboctahedra, edges with six PtCe3Sb2Pt7 cuboctahedra, a faceface with one CePt12 cuboctahedra, and faces with eight equivalent PtCe3Sb2Pt7 cuboctahedra. There are two shorter (2.80 Å) and one longer (2.84 Å) Pt–Pt bond lengths. Both Pt–Sb bond lengths are 2.84 Å. In the fifth Pt+1.20- site, Pt+1.20- is bonded in a 4-coordinate geometry to three equivalent Ce3+, three Pt+1.20-, and one Sb3+ atom. The Pt–Sb bond length is 2.54 Å. In the sixth Pt+1.20- site, Pt+1.20- is bonded in a 4-coordinate geometry to three equivalent Ce3+, three Pt+1.20-, and one Sb3+ atom. The Pt–Sb bond length is 2.54 Å. In the seventh Pt+1.20- site, Pt+1.20- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and six Pt+1.20- atoms. In the eighth Pt+1.20- site, Pt+1.20- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and six Pt+1.20- atoms. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 1-coordinate geometry to seven Pt+1.20- atoms. In the second Sb3+ site, Sb3+ is bonded in a 1-coordinate geometry to seven Pt+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2HoSbO7 by Materials Project

K2HoSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–O bond distances ranging from 2.63–3.07 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent HoO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. Ho is bonded to six O atoms to form HoO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Ho–O bond distances ranging from 2.23–2.26 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent HoO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.96 Å) and four longer (2.00 Å) Sb–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Ho, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Ho, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Ho atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ErSbO7 by Materials Project

K2ErSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–O bond distances ranging from 2.65–3.10 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent ErO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.77 Å) and four longer (3.16 Å) K–O bond lengths. Er is bonded to six O atoms to form ErO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–50°. There are two shorter (2.21 Å) and four longer (2.25 Å) Er–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent ErO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Sb–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Er, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Er, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Er atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Sb3Os)4 by Materials Project

CeOs4Sb12 is Skutterudite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two cerium molecules and one OsSb3 framework. In the OsSb3 framework, Os+0.75- is bonded to six equivalent Sb atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Os–Sb bond lengths are 2.64 Å. Sb is bonded in a 2-coordinate geometry to two equivalent Os+0.75- and two equivalent Sb atoms. There are one shorter (2.95 Å) and one longer (3.05 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCrSb3 by Materials Project

SmCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Sm–Sb bond distances ranging from 3.25–3.36 Å. Cr6+ is bonded to six Sb3- atoms to form a mixture of face, edge, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cr–Sb bond distances ranging from 2.70–2.74 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb3- atoms. There are two shorter (3.04 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to one Sm3+, four equivalent Cr6+, and one Sb3- atom. The Sb–Sb bond length is 3.22 Å. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent Sm3+, two equivalent Cr6+, and one Sb3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSb3 by Materials Project

CdSb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cd2+ is bonded to twelve equivalent Sb+0.67- atoms to form a mixture of face and corner-sharing CdSb12 cuboctahedra. There are six shorter (3.30 Å) and six longer (3.41 Å) Cd–Sb bond lengths. Sb+0.67- is bonded in a 12-coordinate geometry to four equivalent Cd2+ and eight equivalent Sb+0.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.20–3.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni10SbP3 by Materials Project

Ni10SbP3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are seven inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3- and two equivalent P3- atoms. Both Ni–Sb bond lengths are 2.88 Å. Both Ni–P bond lengths are 2.25 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.29 Å. In the third Ni+1.20+ site, Ni+1.20+ is bonded to one Sb3- and three P3- atoms to form a mixture of distorted corner and edge-sharing NiSbP3 tetrahedra. The Ni–Sb bond length is 2.60 Å. There are two shorter (2.20 Å) and one longer (2.31 Å) Ni–P bond lengths. In the fourth Ni+1.20+ site, Ni+1.20+ is bonded to one Sb3- and three equivalent P3- atoms to form a mixture of corner and edge-sharing NiSbP3 tetrahedra. The Ni–Sb bond length is 2.53 Å. All Ni–P bond lengths are 2.40 Å. In the fifth Ni+1.20+ site, Ni+1.20+ is bonded to one Sb3- and three P3- atoms to form a mixture of corner and edge-sharing NiSbP3 tetrahedra. The Ni–Sb bond length is 2.59 Å. There are two shorter (2.27 Å) and one longer (2.32 Å) Ni–P bond lengths. In the sixth Ni+1.20+ site, Ni+1.20+ is bonded to one Sb3- and three equivalent P3- atoms to form a mixture of corner and edge-sharing NiSbP3 tetrahedra. The Ni–Sb bond length is 2.43 Å. All Ni–P bond lengths are 2.36 Å. In the seventh Ni+1.20+ site, Ni+1.20+ is bonded in a 2-coordinate geometry to two Sb3- and two equivalent P3- atoms. There are one shorter (2.63 Å) and one longer (3.04 Å) Ni–Sb bond lengths. Both Ni–P bond lengths are 2.29 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a cuboctahedral geometry to twelve Ni+1.20+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to fourteen Ni+1.20+ atoms. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to eight Ni+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to nine Ni+1.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Sb by Materials Project

Sn3Sb is beta Sn-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six Sn atoms to form distorted corner-sharing SnSn6 pentagonal pyramids. There are four shorter (3.10 Å) and two longer (3.19 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to four Sn and two equivalent Sb atoms. Both Sn–Sn bond lengths are 3.19 Å. Both Sn–Sb bond lengths are 3.12 Å. Sb is bonded in a 6-coordinate geometry to four equivalent Sn and two equivalent Sb atoms. Both Sb–Sb bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSb2(SeCl2)2 by Materials Project

AlSb2(SeCl2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AlSb2(SeCl2)2 ribbon oriented in the (0, -1, 1) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.17 Å. There are four inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in a T-shaped geometry to two equivalent Se+1.50- and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.71 Å) Sb–Se bond lengths. The Sb–Cl bond length is 3.13 Å. In the second Sb2+ site, Sb2+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.50- atoms. There are a spread of Sb–Se bond distances ranging from 2.65–3.12 Å. In the third Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to two Se+1.50- and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.69 Å) Sb–Se bond lengths. The Sb–Cl bond length is 3.18 Å. In the fourth Sb2+ site, Sb2+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.50- atoms. There are a spread of Sb–Se bond distances ranging from 2.64–3.08 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to three Sb2+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Sb2+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LuSbO7 by Materials Project

K2LuSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of K–O bond distances ranging from 2.62–3.08 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent LuO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.74 Å) and four longer (3.14 Å) K–O bond lengths. Lu is bonded to six O atoms to form LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–49°. There are two shorter (2.18 Å) and four longer (2.21 Å) Lu–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent LuO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–O bond distances ranging from 1.97–2.01 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Lu, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Lu, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Lu atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCrSb3 by Materials Project

NdCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Nd–Sb bond distances ranging from 3.27–3.37 Å. Cr6+ is bonded to six Sb3- atoms to form a mixture of edge, face, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Cr–Sb bond distances ranging from 2.70–2.74 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb3- atoms. There are two shorter (3.05 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to one Nd3+, four equivalent Cr6+, and one Sb3- atom. The Sb–Sb bond length is 3.24 Å. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent Nd3+, two equivalent Cr6+, and one Sb3- atom.

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