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DOE OSTI2020

Materials Data on Mn7Sb4 by Materials Project

Mn7Sb4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to five Mn and six Sb atoms. There are a spread of Mn–Mn bond distances ranging from 2.71–2.93 Å. There are three shorter (2.86 Å) and three longer (2.91 Å) Mn–Sb bond lengths. In the second Mn site, Mn is bonded in a 6-coordinate geometry to eight Mn and six Sb atoms. There are a spread of Mn–Mn bond distances ranging from 2.74–2.91 Å. There are three shorter (2.91 Å) and three longer (2.95 Å) Mn–Sb bond lengths. In the third Mn site, Mn is bonded to six equivalent Mn and five Sb atoms to form a mixture of distorted face and corner-sharing MnMn6Sb5 trigonal bipyramids. There are three shorter (2.56 Å) and two longer (2.82 Å) Mn–Sb bond lengths. In the fourth Mn site, Mn is bonded to six Mn and five Sb atoms to form a mixture of distorted face and corner-sharing MnMn6Sb5 trigonal bipyramids. There are a spread of Mn–Sb bond distances ranging from 2.57–2.80 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Mn atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Mn atoms. In the third Sb site, Sb is bonded in a 5-coordinate geometry to eleven Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSb3Pd by Materials Project

CePdSb3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.44–3.62 Å. Pd2+ is bonded in a 5-coordinate geometry to five Sb+1.67- atoms. There are one shorter (2.63 Å) and four longer (2.86 Å) Pd–Sb bond lengths. There are three inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Pd2+ atoms. In the second Sb+1.67- site, Sb+1.67- is bonded in a distorted body-centered cubic geometry to four equivalent Ce3+ and four equivalent Sb+1.67- atoms. All Sb–Sb bond lengths are 2.94 Å. In the third Sb+1.67- site, Sb+1.67- is bonded in a 1-coordinate geometry to one Ce3+, one Pd2+, and four equivalent Sb+1.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8Pd3Au by Materials Project

Pd3AuSb8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pd2+ is bonded to six Sb+0.62- atoms to form PdSb6 octahedra that share corners with four equivalent AuSb6 octahedra, corners with eight equivalent PdSb6 octahedra, and corners with two equivalent SbSbPd3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Pd–Sb bond distances ranging from 2.71–2.74 Å. Au1- is bonded to six equivalent Sb+0.62- atoms to form AuSb6 octahedra that share corners with twelve equivalent PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Au–Sb bond lengths are 2.81 Å. There are two inequivalent Sb+0.62- sites. In the first Sb+0.62- site, Sb+0.62- is bonded to three equivalent Pd2+ and one Sb+0.62- atom to form distorted SbSbPd3 trigonal pyramids that share corners with three equivalent PdSb6 octahedra and corners with three equivalent SbSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–Sb bond length is 2.89 Å. In the second Sb+0.62- site, Sb+0.62- is bonded in a 4-coordinate geometry to two equivalent Pd2+, one Au1-, and one Sb+0.62- atom. The Sb–Sb bond length is 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn7CoSb4 by Materials Project

Mn7CoSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and five Sb atoms to form distorted MnMn4Sb5 square pyramids that share corners with two equivalent MnMn4Co4Sb4 cuboctahedra, corners with two equivalent CoMn8Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, edges with eight equivalent MnMn8Sb4 cuboctahedra, edges with four equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn8Sb4 cuboctahedra, and faces with four equivalent MnMn4Sb5 square pyramids. All Mn–Mn bond lengths are 2.70 Å. There are one shorter (2.73 Å) and four longer (2.79 Å) Mn–Sb bond lengths. In the second Mn site, Mn is bonded in a 9-coordinate geometry to two equivalent Mn, two equivalent Co, and five Sb atoms. Both Mn–Mn bond lengths are 2.64 Å. Both Mn–Co bond lengths are 2.64 Å. There are four shorter (2.80 Å) and one longer (2.82 Å) Mn–Sb bond lengths. In the third Mn site, Mn is bonded to eight Mn and four equivalent Sb atoms to form distorted MnMn8Sb4 cuboctahedra that share corners with four equivalent MnMn8Sb4 cuboctahedra, edges with eight equivalent MnMn4Sb5 square pyramids, faces with eight equivalent MnMn8Sb4 cuboctahedra, and faces with four equivalent MnMn4Sb5 square pyramids. All Mn–Mn bond lengths are 2.79 Å. All Mn–Sb bond lengths are 2.71 Å. In the fourth Mn site, Mn is bonded to four equivalent Mn, four equivalent Co, and four equivalent Sb atoms to form MnMn4Co4Sb4 cuboctahedra that share corners with four equivalent MnMn4Co4Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn4Co4Sb4 cuboctahedra, and faces with four equivalent CoMn8Sb4 cuboctahedra. All Mn–Co bond lengths are 2.79 Å. All Mn–Sb bond lengths are 2.71 Å. Co is bonded to eight Mn and four equivalent Sb atoms to form CoMn8Sb4 cuboctahedra that share corners with four equivalent CoMn8Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn4Co4Sb4 cuboctahedra, and faces with four equivalent CoMn8Sb4 cuboctahedra. All Co–Sb bond lengths are 2.71 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to seven Mn and two equivalent Co atoms. In the second Sb site, Sb is bonded in a distorted q6 geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Sb3 by Materials Project

Eu2Sb3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.30–3.66 Å. In the second Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to nine Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.28–3.97 Å. In the third Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to ten Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.29–3.97 Å. In the fourth Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.29–3.45 Å. In the fifth Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.27–3.51 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to five Eu3+ and three Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.98–3.31 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to five Eu3+ and three Sb2- atoms. There are one shorter (2.95 Å) and one longer (3.32 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 7-coordinate geometry to six Eu3+ and three Sb2- atoms. There are one shorter (3.08 Å) and one longer (3.48 Å) Sb–Sb bond lengths. In the fourth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Eu3+ and two Sb2- atoms. The Sb–Sb bond length is 3.10 Å. In the fifth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Eu3+ and two Sb2- atoms. In the sixth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to six Eu3+ and three Sb2- atoms. The Sb–Sb bond length is 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3NiSb8 by Materials Project

Fe3NiSb8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb+1.38- atoms to form FeSb6 octahedra that share corners with four equivalent FeSb6 octahedra, corners with four equivalent NiSb6 octahedra, and edges with two equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–Sb bond distances ranging from 2.53–2.59 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb+1.38- atoms to form a mixture of corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.56 Å) and four longer (2.58 Å) Fe–Sb bond lengths. Ni2+ is bonded to six Sb+1.38- atoms to form NiSb6 octahedra that share corners with eight equivalent FeSb6 octahedra and edges with two equivalent NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are four shorter (2.60 Å) and two longer (2.62 Å) Ni–Sb bond lengths. There are four inequivalent Sb+1.38- sites. In the first Sb+1.38- site, Sb+1.38- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the second Sb+1.38- site, Sb+1.38- is bonded in a 4-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the third Sb+1.38- site, Sb+1.38- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the fourth Sb+1.38- site, Sb+1.38- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSb2Pd by Materials Project

CePdSb2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one CePdSb2 ribbon oriented in the (0, 0, 1) direction. Ce3+ is bonded in a linear geometry to one Pd2+ and one Sb+2.50- atom. The Ce–Pd bond length is 2.29 Å. The Ce–Sb bond length is 2.80 Å. Pd2+ is bonded in a linear geometry to one Ce3+ and one Sb+2.50- atom. The Pd–Sb bond length is 2.52 Å. There are three inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a distorted single-bond geometry to one Ce3+ and one Sb+2.50- atom. The Sb–Sb bond length is 2.71 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a linear geometry to two equivalent Sb+2.50- atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a linear geometry to two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGaSb2 by Materials Project

KGaSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one K1+ and six Sb2- atoms. The K–K bond length is 3.43 Å. There are a spread of K–Sb bond distances ranging from 3.48–3.89 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.64–3.86 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.61–4.00 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.61–4.14 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.73–2.76 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb2- atoms to form GaSb4 tetrahedra that share a cornercorner with one SbK3Ga2Sb octahedra, corners with two GaSb4 tetrahedra, and an edgeedge with one GaSb4 tetrahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of Ga–Sb bond distances ranging from 2.72–2.75 Å. There are seven inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. The Sb–Sb bond length is 2.83 Å. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. The Sb–Sb bond length is 2.86 Å. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. In the fourth Sb2- site, Sb2- is bonded to three K1+, two equivalent Ga3+, and one Sb2- atom to form distorted SbK3Ga2Sb octahedra that share corners with two equivalent GaSb4 tetrahedra and an edgeedge with one SbK3Ga2Sb octahedra. The Sb–Sb bond length is 2.86 Å. In the fifth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. In the sixth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. In the seventh Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four K1+, two Ga3+, and one Sb2- atom. The Sb–Sb bond length is 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(LiSb)4 by Materials Project

Sr3(LiSb)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four Sb+2.50- atoms to form LiSb4 tetrahedra that share a cornercorner with one SrSb6 octahedra, corners with ten equivalent LiSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, and edges with three equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.89 Å) and one longer (2.95 Å) Li–Sb bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are two shorter (3.48 Å) and four longer (3.50 Å) Sr–Sb bond lengths. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.50- atoms to form SrSb6 octahedra that share corners with four equivalent LiSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, and edges with eight equivalent LiSb4 tetrahedra. There are four shorter (3.36 Å) and two longer (3.40 Å) Sr–Sb bond lengths. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to six equivalent Li1+ and three Sr2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to two equivalent Li1+, six Sr2+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(CdSb2)2 by Materials Project

Ba3Cd2Sb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb+2.50- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with six equivalent BaSb6 octahedra, corners with seven equivalent CdSb4 tetrahedra, an edgeedge with one BaSb6 octahedra, edges with four equivalent BaSb7 pentagonal bipyramids, edges with three equivalent CdSb4 tetrahedra, a faceface with one BaSb6 octahedra, and faces with three equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Ba–Sb bond distances ranging from 3.59–3.81 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form BaSb6 octahedra that share corners with twelve equivalent BaSb7 pentagonal bipyramids, corners with two equivalent CdSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, edges with four equivalent CdSb4 tetrahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. There are two shorter (3.49 Å) and four longer (3.50 Å) Ba–Sb bond lengths. Cd2+ is bonded to four Sb+2.50- atoms to form CdSb4 tetrahedra that share a cornercorner with one BaSb6 octahedra, corners with seven equivalent BaSb7 pentagonal bipyramids, corners with two equivalent CdSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with three equivalent BaSb7 pentagonal bipyramids, and edges with two equivalent CdSb4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cd–Sb bond distances ranging from 2.96–3.02 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.88 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 7-coordinate geometry to four Ba2+ and three equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Sb14S23 by Materials Project

Cs4Sb14S23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.10 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.09 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.06 Å. There are fourteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.19 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.97 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.24 Å. In the fourth 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 2.47–3.09 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.51 Å) Sb–S bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.03 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.22 Å. In the eighth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.43–3.20 Å. In the ninth Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.05 Å. In the tenth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.51 Å) Sb–S bond lengths. In the eleventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–3.29 Å. In the twelfth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.15 Å. In the thirteenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.15 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.03 Å. There are twenty-three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb3+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two Sb3+ atoms. In the ninth S2- site, S2- is bonded to two Cs1+ and two Sb3+ atoms to form distorted corner-sharing SCs2Sb2 trigonal pyramids. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Sb3+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two Sb3+ atoms. In the sixteenth S2- site, S2- is bonded to two Cs1+ and two Sb3+ atoms to form distorted corner-sharing SCs2Sb2 tetrahedra. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Sb3+ atoms. In the nineteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twenty-first S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to five Sb3+ atoms. In the twenty-third S2- site, S2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb5IO7 by Materials Project

Sb5O7I crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted L-shaped geometry to two O2- and one I1- atom. There is one shorter (1.96 Å) and one longer (1.98 Å) Sb–O bond length. The Sb–I bond length is 2.94 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- and two I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.20 Å. There are one shorter (3.12 Å) and one longer (3.54 Å) Sb–I bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.89–2.19 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.90–2.09 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the eighth Sb3+ site, Sb3+ is bonded in a distorted water-like geometry to one O2- and one I1- atom. The Sb–O bond length is 2.01 Å. The Sb–I bond length is 2.75 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.11–2.41 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.02–2.73 Å. The Sb–I bond length is 3.53 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.63 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.75 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.59 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.43 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.67 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.23 Å. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and four O2- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two Sb3+ and two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ba6Sb5HO by Materials Project

Rb2Ba6Sb5HO crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six equivalent Sb+2.60- and two equivalent H1+ atoms. There are four shorter (3.91 Å) and two longer (4.00 Å) Rb–Sb bond lengths. Both Rb–H bond lengths are 3.32 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a single-bond geometry to five Sb+2.60- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.59–3.86 Å. The Ba–O bond length is 2.56 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent Sb+2.60- and one H1+ atom to form distorted corner-sharing BaSb4H square pyramids. All Ba–Sb bond lengths are 3.58 Å. The Ba–H bond length is 2.66 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 9-coordinate geometry to three equivalent Rb1+, five Ba2+, and one Sb+2.60- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to eight equivalent Ba2+ atoms. H1+ is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Ba2+ atoms. O2- is bonded in a tetrahedral geometry to four equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThUSb4 by Materials Project

UThSb4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. U6+ is bonded in a 9-coordinate geometry to nine Sb+2.50- atoms. There are a spread of U–Sb bond distances ranging from 3.11–3.26 Å. Th4+ is bonded in a 9-coordinate geometry to nine Sb+2.50- atoms. There are a spread of Th–Sb bond distances ranging from 3.20–3.36 Å. There are three inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to two equivalent U6+, two equivalent Th4+, and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.09 Å. In the second Sb+2.50- site, Sb+2.50- is bonded to four equivalent U6+ and one Th4+ atom to form distorted SbThU4 square pyramids that share corners with four equivalent SbThU4 square pyramids, edges with four equivalent SbThU4 square pyramids, and edges with four equivalent SbTh4U trigonal bipyramids. In the third Sb+2.50- site, Sb+2.50- is bonded to one U6+ and four equivalent Th4+ atoms to form distorted SbTh4U trigonal bipyramids that share corners with four equivalent SbTh4U trigonal bipyramids, edges with four equivalent SbThU4 square pyramids, and edges with four equivalent SbTh4U trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(LiSb)4 by Materials Project

Ba3(LiSb)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four Sb+2.50- atoms to form LiSb4 tetrahedra that share a cornercorner with one BaSb6 octahedra, corners with ten equivalent LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with three equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–Sb bond distances ranging from 2.99–3.06 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are two shorter (3.60 Å) and four longer (3.64 Å) Ba–Sb bond lengths. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form BaSb6 octahedra that share corners with four equivalent LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with eight equivalent LiSb4 tetrahedra. There are four shorter (3.49 Å) and two longer (3.54 Å) Ba–Sb bond lengths. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 6-coordinate geometry to six equivalent Li1+ and three Ba2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to two equivalent Li1+, six Ba2+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCrSb3 by Materials Project

ThCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine Sb+2.33- atoms. There are a spread of Th–Sb bond distances ranging from 3.24–3.34 Å. Cr3+ is bonded to six Sb+2.33- atoms to form a mixture of corner, edge, and face-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are four shorter (2.71 Å) and two longer (2.82 Å) Cr–Sb bond lengths. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Sb+2.33- atoms. There are two shorter (3.10 Å) and two longer (3.16 Å) Sb–Sb bond lengths. In the second Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to one Th4+ and four equivalent Cr3+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 6-coordinate geometry to four equivalent Th4+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3O7 by Materials Project

Sb3O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.68 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There is two shorter (1.95 Å) and four longer (2.01 Å) Sb–O bond length. In the third Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are two shorter (1.96 Å) and four longer (2.06 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Sb atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to four Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ga4Sb5 by Materials Project

Ba3Ga4Sb5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb3- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with two equivalent BaSb6 pentagonal pyramids, a cornercorner with one GaSb4 tetrahedra, an edgeedge with one BaSb6 pentagonal pyramid, edges with two equivalent GaSb4 tetrahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.58–3.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.48–3.79 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.50–3.98 Å. In the fifth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 pentagonal pyramids that share corners with two equivalent BaSb7 pentagonal bipyramids, corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, an edgeedge with one BaSb7 pentagonal bipyramid, edges with two equivalent BaSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.51–3.71 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 pentagonal pyramids that share corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, edges with two equivalent BaSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.52–3.69 Å. There are eight inequivalent Ga+2.25+ sites. In the first Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. All Ga–Sb bond lengths are 2.72 Å. In the second Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.72 Å) and two longer (2.76 Å) Ga–Sb bond lengths. In the third Ga+2.25+ site, Ga+2.25+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, edges with two equivalent BaSb7 pentagonal bipyramids, and an edgeedge with one BaSb6 pentagonal pyramid. There are a spread of Ga–Sb bond distances ranging from 2.74–2.80 Å. In the fourth Ga+2.25+ site, Ga+2.25+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share a cornercorner with one BaSb7 pentagonal bipyramid, corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, and an edgeedge with one BaSb6 pentagonal pyramid. There are one shorter (2.74 Å) and three longer (2.76 Å) Ga–Sb bond lengths. In the fifth Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.74 Å) and one longer (2.77 Å) Ga–Sb bond lengths. In the sixth Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.72 Å) and two longer (2.75 Å) Ga–Sb bond lengths. In the seventh Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.76 Å) and one longer (2.89 Å) Ga–Sb bond lengths. In the eighth Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.82 Å) and one longer (2.83 Å) Ga–Sb bond lengths. There are ten inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four Ba2+ and three Ga+2.25+ atoms. In the second Sb3- site, Sb3- is bonded to four Ba2+ and two equivalent Ga+2.25+ atoms to form distorted edge-sharing SbBa4Ga2 octahedra. In the third Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form SbBa3Ga3 octahedra that share corners with four SbBa5Ga octahedra and edges with five SbBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 19–72°. In the fourth Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form a mixture of edge and corner-sharing SbBa3Ga3 octahedra. The corner-sharing octahedral tilt angles are 75°. In the fifth Sb3- site, Sb3- is bonded in a 3-coordinate geometry to four Ba2+ and three Ga+2.25+ atoms. In the sixth Sb3- site, Sb3- is bonded to five Ba2+ and one Ga+2.25+ atom to form a mixture of distorted edge and corner-sharing SbBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 19–29°. In the seventh Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ba2+ and two Ga+2.25+ atoms. In the eighth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four Ba2+ and three Ga+2.25+ atoms. In the ninth Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form a mixture of edge and corner-sharing SbBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 22–75°. In the tenth Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form SbBa3Ga3 octahedra that share corners with four SbBa3Ga3 octahedra and edges with five SbBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 29–72°.

36 MATERIALS SCIENCE↗