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DOE OSTI2020

Materials Data on Sr6Sb6S17 by Materials Project

Sr6Sb6S14(S3) crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.27 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.05–3.60 Å. In the third Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one SbS5 square pyramid and edges with two equivalent SrS7 pentagonal bipyramids. There are a spread of Sr–S bond distances ranging from 3.02–3.32 Å. In the fourth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one SbS5 square pyramid and edges with two equivalent SrS7 pentagonal bipyramids. There are a spread of Sr–S bond distances ranging from 3.03–3.19 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.04–3.31 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.03–3.32 Å. There are six inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.53 Å) Sb–S bond lengths. In the second Sb+3.67+ site, Sb+3.67+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two SrS7 pentagonal bipyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.08 Å. In the third Sb+3.67+ site, Sb+3.67+ 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 2.47–3.17 Å. In the fourth Sb+3.67+ site, Sb+3.67+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.57 Å. In the fifth Sb+3.67+ site, Sb+3.67+ 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 2.47–2.87 Å. In the sixth Sb+3.67+ site, Sb+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.53 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two S2- atoms. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one S2- atom. In the fourth S2- site, S2- is bonded to two Sr2+ and two Sb+3.67+ atoms to form distorted SSr2Sb2 trigonal pyramids that share a cornercorner with one SSr4Sb square pyramid, a cornercorner with one SSr4Sb trigonal bipyramid, corners with two equivalent SSr2Sb2 trigonal pyramids, and edges with three SSr4Sb trigonal bipyramids. In the fifth S2- site, S2- is bonded to four Sr2+ and one Sb+3.67+ atom to form distorted SSr4Sb trigonal bipyramids that share corners with four SSr4Sb trigonal bipyramids, an edgeedge with one SSr4Sb square pyramid, an edgeedge with one SSr4Sb trigonal bipyramid, and edges with two SSr2Sb2 trigonal pyramids. In the sixth S2- site, S2- is bonded to two Sr2+ and two Sb+3.67+ atoms to form SSr2Sb2 trigonal pyramids that share a cornercorner with one SSr4Sb square pyramid, a cornercorner with one SSr4Sb trigonal bipyramid, corners with two equivalent SSr2Sb2 trigonal pyramids, and edges with three SSr4Sb trigonal bipyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one Sb+3.67+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb+3.67+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb+3.67+ atoms. In the tenth S2- site, S2- is bonded to four Sr2+ and one Sb+3.67+ atom to form distorted SSr4Sb trigonal bipyramids that share corners with four SSr4Sb trigonal bipyramids, corners with two SSr2Sb2 trigonal pyramids, edges with two equivalent SSr4Sb square pyramids, and an edgeedge with one SSr4Sb trigonal bipyramid. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and two Sb+3.67+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Sb+3.67+ atoms. In the thirteenth S2- site, S2- is bonded to four Sr2+ and one Sb+3.67+ atom to form SSr4Sb square pyramids that share corners with two equivalent SSr4Sb trigonal bipyramids, corners with two SSr2Sb2 trigonal pyramids, and edges with four SSr4Sb trigonal bipyramids. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sr2+ and one Sb+3.67+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Sb+3.67+ atoms. In the sixteenth S2- site, S2- is bonded to four Sr2+ and one Sb+3.67+ atom to form distorted SSr4Sb trigonal bipyramids that share corners with two equivalent SSr4Sb square pyramids, edges with four SSr4Sb trigonal bipyramids, and edges with two SSr2Sb2 trigonal pyramids. In the seventeenth S2- site, S2- is bonded to four Sr2+ and one Sb+3.67+ atom to form distorted SSr4Sb trigonal bipyramids that share corners with four SSr4Sb trigonal bipyramids, an edgeedge with one SSr4Sb square pyramid, edges with two equivalent SSr4Sb trigonal bipyramids, and edges with two SSr2Sb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Al2Sb3 by Materials Project

K2Al2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight AlSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four AlSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.51–3.81 Å. In the second K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight AlSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four AlSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.49–3.93 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.59–3.82 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to seven Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.40–4.19 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.70–2.81 Å. In the second Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.73–2.75 Å. In the third Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.70–2.76 Å. In the fourth Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.75–2.79 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to three K1+ and three Al3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three Al3+ atoms to form distorted edge-sharing SbK4Al3 pentagonal bipyramids. In the third Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four K1+ and three Al3+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two Al3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.92 Å. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five K1+ and three Al3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two Al3+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2In2Sb3 by Materials Project

Rb2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Sb+2.67- atoms to form distorted RbSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three RbSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of Rb–Sb bond distances ranging from 3.68–3.95 Å. In the second Rb1+ site, Rb1+ is bonded to six Sb+2.67- atoms to form distorted RbSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three RbSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of Rb–Sb bond distances ranging from 3.65–4.14 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Rb–Sb bond distances ranging from 3.81–3.95 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four Sb+2.67- atoms. There are a spread of Rb–Sb bond distances ranging from 3.58–4.11 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–3.02 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are three shorter (2.91 Å) and one longer (2.92 Å) In–Sb bond lengths. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–2.95 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.93–2.98 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to three Rb1+ and three In3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded to four Rb1+ and three In3+ atoms to form edge-sharing SbRb4In3 pentagonal bipyramids. In the third Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three Rb1+ and three In3+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Rb1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three Rb1+ and three In3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Rb1+, two In3+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2In2Sb3 by Materials Project

Cs2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.71–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.91–4.45 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.77–4.30 Å. In the fourth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.79–4.18 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.93–2.99 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.89–2.94 Å. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.91–2.93 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.88–3.03 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to three Cs1+ and three In3+ atoms to form distorted edge-sharing SbCs3In3 pentagonal pyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Cs1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å. In the third Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five Cs1+ and three In3+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Cs1+, two In3+, and one Sb+2.67- atom. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five Cs1+ and three In3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded to four Cs1+ and three In3+ atoms to form distorted SbCs4In3 pentagonal bipyramids that share an edgeedge with one SbCs4In3 pentagonal bipyramid and edges with two equivalent SbCs3In3 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al2Sb3 by Materials Project

Na2Al2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Na–Sb bond distances ranging from 3.12–3.66 Å. In the second Na1+ site, Na1+ is bonded to five Sb+2.67- atoms to form distorted NaSb5 trigonal bipyramids that share corners with four equivalent NaSb6 pentagonal pyramids, corners with seven AlSb4 tetrahedra, an edgeedge with one NaSb6 pentagonal pyramid, edges with three AlSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Na–Sb bond distances ranging from 3.28–3.51 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of Na–Sb bond distances ranging from 3.22–3.69 Å. In the fourth Na1+ site, Na1+ is bonded to six Sb+2.67- atoms to form distorted NaSb6 pentagonal pyramids that share corners with eight AlSb4 tetrahedra, corners with four equivalent NaSb5 trigonal bipyramids, an edgeedge with one NaSb6 pentagonal pyramid, edges with four AlSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Na–Sb bond distances ranging from 3.24–3.40 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share a cornercorner with one NaSb6 pentagonal pyramid, corners with five AlSb4 tetrahedra, corners with three equivalent NaSb5 trigonal bipyramids, an edgeedge with one NaSb6 pentagonal pyramid, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.69–2.80 Å. In the second Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with two equivalent NaSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, a cornercorner with one NaSb5 trigonal bipyramid, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.71–2.76 Å. In the third Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with three equivalent NaSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, corners with two equivalent NaSb5 trigonal bipyramids, an edgeedge with one NaSb6 pentagonal pyramid, an edgeedge with one AlSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Al–Sb bond distances ranging from 2.69–2.77 Å. In the fourth Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with two equivalent NaSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, a cornercorner with one NaSb5 trigonal bipyramid, edges with two equivalent NaSb6 pentagonal pyramids, an edgeedge with one AlSb4 tetrahedra, and edges with two equivalent NaSb5 trigonal bipyramids. There are a spread of Al–Sb bond distances ranging from 2.71–2.73 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to four Na1+ and three Al3+ atoms to form edge-sharing SbNa4Al3 pentagonal bipyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three Na1+ and three Al3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded to four Na1+ and three Al3+ atoms to form edge-sharing SbNa4Al3 pentagonal bipyramids. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Na1+, two Al3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.93 Å. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three Na1+ and three Al3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Na1+, two Al3+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2In2Sb3 by Materials Project

Na2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Sb+2.67- atoms to form distorted NaSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, an edgeedge with one NaSb6 pentagonal pyramid, and edges with four InSb4 tetrahedra. There are a spread of Na–Sb bond distances ranging from 3.28–3.49 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Na–Sb bond distances ranging from 3.22–3.50 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Na–Sb bond distances ranging from 3.25–3.78 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Na–Sb bond distances ranging from 3.16–3.66 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share a cornercorner with one NaSb6 pentagonal pyramid, corners with five InSb4 tetrahedra, an edgeedge with one NaSb6 pentagonal pyramid, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.86–3.01 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form distorted InSb4 tetrahedra that share corners with two equivalent NaSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent NaSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.86–2.92 Å. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with three equivalent NaSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, an edgeedge with one NaSb6 pentagonal pyramid, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.86–2.98 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with two equivalent NaSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–2.96 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to three Na1+ and three In3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded to four Na1+ and three In3+ atoms to form SbNa4In3 pentagonal bipyramids that share a cornercorner with one SbNa3In3 pentagonal pyramid, edges with three SbNa4In3 pentagonal bipyramids, and an edgeedge with one SbNa3In3 pentagonal pyramid. In the third Sb+2.67- site, Sb+2.67- is bonded to four Na1+ and three In3+ atoms to form SbNa4In3 pentagonal bipyramids that share corners with four equivalent SbNa3In3 pentagonal pyramids, edges with three SbNa4In3 pentagonal bipyramids, and a faceface with one SbNa3In3 pentagonal pyramid. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Na1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.91 Å. In the fifth Sb+2.67- site, Sb+2.67- is bonded to three Na1+ and three In3+ atoms to form distorted SbNa3In3 pentagonal pyramids that share corners with five SbNa4In3 pentagonal bipyramids, corners with two equivalent SbNa3In3 pentagonal pyramids, an edgeedge with one SbNa4In3 pentagonal bipyramid, an edgeedge with one SbNa3In3 pentagonal pyramid, and a faceface with one SbNa4In3 pentagonal bipyramid. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to three Na1+, two In3+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2In2Sb3 by Materials Project

K2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.71–3.83 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.46–4.02 Å. In the third K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.58–3.76 Å. In the fourth K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.54–4.01 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.91–2.97 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–3.02 Å. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.89–2.92 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–2.96 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.90 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three K1+ and three In3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two In3+, and one Sb+2.67- atom. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three K1+ and three In3+ atoms. In the fifth Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three In3+ atoms to form edge-sharing SbK4In3 pentagonal bipyramids. In the sixth Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three In3+ atoms to form distorted edge-sharing SbK4In3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti20(Ge3Sb)3 by Materials Project

Ti20(Ge3Sb)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to four Ge and two Sb atoms. There are a spread of Ti–Ge bond distances ranging from 2.67–2.74 Å. Both Ti–Sb bond lengths are 2.77 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to five Ge and one Sb atom. There are a spread of Ti–Ge bond distances ranging from 2.68–2.76 Å. The Ti–Sb bond length is 2.76 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti, four Ge, and two Sb atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Ti–Ti bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.66–2.77 Å. There are one shorter (2.74 Å) and one longer (2.78 Å) Ti–Sb bond lengths. In the fourth Ti site, Ti is bonded in a 6-coordinate geometry to five Ge and one Sb atom. There are a spread of Ti–Ge bond distances ranging from 2.68–2.75 Å. The Ti–Sb bond length is 2.77 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to four Ge and one Sb atom. There are two shorter (2.63 Å) and two longer (2.86 Å) Ti–Ge bond lengths. The Ti–Sb bond length is 2.86 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two Sb atoms. There are one shorter (2.58 Å) and two longer (2.86 Å) Ti–Ge bond lengths. There are one shorter (2.72 Å) and one longer (2.83 Å) Ti–Sb bond lengths. In the seventh Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two Sb atoms. There are one shorter (2.55 Å) and two longer (2.85 Å) Ti–Ge bond lengths. There are one shorter (2.71 Å) and one longer (2.82 Å) Ti–Sb bond lengths. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to four Ge and one Sb atom. There are a spread of Ti–Ge bond distances ranging from 2.57–2.81 Å. The Ti–Sb bond length is 2.72 Å. In the ninth Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two Sb atoms. There are one shorter (2.71 Å) and two longer (2.80 Å) Ti–Ge bond lengths. There are one shorter (2.66 Å) and one longer (2.68 Å) Ti–Sb bond lengths. In the tenth Ti site, Ti is bonded in a 5-coordinate geometry to four Ge and one Sb atom. There are a spread of Ti–Ge bond distances ranging from 2.56–2.82 Å. The Ti–Sb bond length is 2.71 Å. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two equivalent Sb atoms. There are two shorter (2.62 Å) and one longer (2.84 Å) Ti–Ge bond lengths. Both Ti–Sb bond lengths are 2.85 Å. In the twelfth Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two equivalent Sb atoms. There are two shorter (2.62 Å) and one longer (2.83 Å) Ti–Ge bond lengths. Both Ti–Sb bond lengths are 2.86 Å. In the thirteenth Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two equivalent Sb atoms. There are a spread of Ti–Ge bond distances ranging from 2.61–2.81 Å. Both Ti–Sb bond lengths are 2.84 Å. In the fourteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.61–2.82 Å. In the fifteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.62–2.82 Å. In the sixteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.62–2.83 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the ninth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(Fe2Sb5)2 by Materials Project

Cr(Fe2Sb5)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Cr6+ is bonded to six Sb+1.80- atoms to form CrSb6 octahedra that share corners with eight FeSb6 octahedra and edges with two equivalent CrSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are one shorter (2.67 Å) and five longer (2.68 Å) Cr–Sb bond lengths. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb+1.80- atoms to form a mixture of corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–Sb bond distances ranging from 2.58–2.61 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb+1.80- atoms to form a mixture of corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.59 Å) and four longer (2.61 Å) Fe–Sb bond lengths. In the third Fe3+ site, Fe3+ is bonded to six Sb+1.80- atoms to form FeSb6 octahedra that share corners with four equivalent CrSb6 octahedra, corners with four equivalent FeSb6 octahedra, and edges with two equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–Sb bond distances ranging from 2.55–2.60 Å. In the fourth Fe3+ site, Fe3+ is bonded to six Sb+1.80- atoms to form FeSb6 octahedra that share corners with eight equivalent CrSb6 octahedra and edges with two equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.52 Å) and four longer (2.57 Å) Fe–Sb bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six Sb+1.80- atoms to form a mixture of corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.61 Å. There are ten inequivalent Sb+1.80- sites. In the first Sb+1.80- site, Sb+1.80- is bonded in a 3-coordinate geometry to one Cr6+ and two equivalent Fe3+ atoms. In the second Sb+1.80- site, Sb+1.80- is bonded in a 3-coordinate geometry to one Cr6+ and two equivalent Fe3+ atoms. In the third Sb+1.80- site, Sb+1.80- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the fourth Sb+1.80- site, Sb+1.80- is bonded in a 6-coordinate geometry to three Fe3+ atoms. In the fifth Sb+1.80- site, Sb+1.80- is bonded in a 6-coordinate geometry to three Fe3+ atoms. In the sixth Sb+1.80- site, Sb+1.80- is bonded in a 3-coordinate geometry to two equivalent Cr6+ and one Fe3+ atom. In the seventh Sb+1.80- site, Sb+1.80- is bonded in a 3-coordinate geometry to two equivalent Cr6+ and one Fe3+ atom. In the eighth Sb+1.80- site, Sb+1.80- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the ninth Sb+1.80- site, Sb+1.80- is bonded in a 6-coordinate geometry to three Fe3+ atoms. In the tenth Sb+1.80- site, Sb+1.80- is bonded in a 6-coordinate geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Cu5Sb8 by Materials Project

Ce4Cu5Sb8 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.33 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 Sb+2.25- atoms. There are four shorter (3.30 Å) and four longer (3.37 Å) Ce–Sb bond lengths. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.42 Å) and four longer (3.49 Å) Ce–Sb bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.33 Å) and four longer (3.37 Å) Ce–Sb bond lengths. There are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Sb+2.25- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.74 Å) Cu–Sb bond lengths. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four Sb+2.25- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.73 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded in a 5-coordinate geometry to five Sb+2.25- atoms. There are one shorter (2.48 Å) and four longer (2.65 Å) Cu–Sb bond lengths. There are six inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 10-coordinate geometry to four Ce3+, two equivalent Cu+1.20+, and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.20 Å. In the second Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.20 Å. In the third Sb+2.25- site, Sb+2.25- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Cu+1.20+ atoms. In the fourth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu+1.20+ atoms. In the fifth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu+1.20+ atoms. In the sixth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu+1.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca16Sb11 by Materials Project

Ca16Sb11 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four Sb+2.91- atoms to form CaSb4 tetrahedra that share corners with eight CaSb6 octahedra, corners with four CaSb5 trigonal bipyramids, corners with two equivalent CaSb4 trigonal pyramids, and edges with four CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are two shorter (3.06 Å) and two longer (3.19 Å) Ca–Sb bond lengths. In the second Ca2+ site, Ca2+ is bonded to four Sb+2.91- atoms to form CaSb4 trigonal pyramids that share corners with six CaSb6 octahedra, a cornercorner with one CaSb4 tetrahedra, corners with four CaSb5 trigonal bipyramids, an edgeedge with one CaSb6 octahedra, edges with two CaSb5 trigonal bipyramids, and an edgeedge with one CaSb4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 33–91°. There are a spread of Ca–Sb bond distances ranging from 3.05–3.17 Å. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.91- atoms to form distorted CaSb6 octahedra that share corners with four CaSb6 octahedra, a cornercorner with one CaSb4 tetrahedra, corners with four CaSb5 trigonal bipyramids, corners with two equivalent CaSb4 trigonal pyramids, edges with two CaSb6 octahedra, an edgeedge with one CaSb4 tetrahedra, edges with two CaSb5 trigonal bipyramids, and faces with four CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. There are a spread of Ca–Sb bond distances ranging from 3.23–3.40 Å. In the fourth Ca2+ site, Ca2+ is bonded to six Sb+2.91- atoms to form distorted CaSb6 octahedra that share corners with six CaSb6 octahedra, a cornercorner with one CaSb4 tetrahedra, corners with four CaSb5 trigonal bipyramids, corners with two equivalent CaSb4 trigonal pyramids, an edgeedge with one CaSb6 octahedra, an edgeedge with one CaSb4 tetrahedra, edges with two CaSb5 trigonal bipyramids, and faces with four CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 28–50°. There are a spread of Ca–Sb bond distances ranging from 3.22–3.40 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four Sb+2.91- atoms. There are two shorter (3.14 Å) and two longer (3.25 Å) Ca–Sb bond lengths. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.91- atoms. There are a spread of Ca–Sb bond distances ranging from 3.07–3.73 Å. In the seventh Ca2+ site, Ca2+ is bonded to six Sb+2.91- atoms to form distorted CaSb6 octahedra that share corners with four CaSb6 octahedra, corners with two equivalent CaSb4 tetrahedra, corners with four CaSb5 trigonal bipyramids, corners with two equivalent CaSb4 trigonal pyramids, edges with two CaSb6 octahedra, an edgeedge with one CaSb5 trigonal bipyramid, an edgeedge with one CaSb4 trigonal pyramid, faces with two CaSb6 octahedra, and faces with two equivalent CaSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Ca–Sb bond distances ranging from 3.08–3.54 Å. In the eighth Ca2+ site, Ca2+ is bonded to five Sb+2.91- atoms to form CaSb5 trigonal bipyramids that share corners with five CaSb6 octahedra, a cornercorner with one CaSb4 tetrahedra, corners with three equivalent CaSb5 trigonal bipyramids, corners with two equivalent CaSb4 trigonal pyramids, edges with two CaSb6 octahedra, edges with two CaSb5 trigonal bipyramids, an edgeedge with one CaSb4 trigonal pyramid, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Ca–Sb bond distances ranging from 3.15–3.42 Å. In the ninth Ca2+ site, Ca2+ is bonded to five Sb+2.91- atoms to form CaSb5 trigonal bipyramids that share corners with seven CaSb6 octahedra, a cornercorner with one CaSb4 tetrahedra, corners with three equivalent CaSb5 trigonal bipyramids, corners with two equivalent CaSb4 trigonal pyramids, edges with three CaSb6 octahedra, edges with two CaSb5 trigonal bipyramids, and an edgeedge with one CaSb4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of Ca–Sb bond distances ranging from 3.14–3.43 Å. There are seven inequivalent Sb+2.91- sites. In the first Sb+2.91- site, Sb+2.91- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the second Sb+2.91- site, Sb+2.91- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the third Sb+2.91- site, Sb+2.91- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fourth Sb+2.91- site, Sb+2.91- is bonded in a 6-coordinate geometry to six Ca2+ atoms. In the fifth Sb+2.91- site, Sb+2.91- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the sixth Sb+2.91- site, Sb+2.91- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the seventh Sb+2.91- site, Sb+2.91- is bonded in a body-centered cubic geometry to eight Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Cu5Sb8 by Materials Project

La4Cu5Sb8 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.34 Å) and four longer (3.42 Å) La–Sb bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.32 Å) and four longer (3.42 Å) La–Sb bond lengths. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.39 Å) and four longer (3.49 Å) La–Sb bond lengths. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.34 Å) and four longer (3.43 Å) La–Sb bond lengths. There are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Sb+2.25- atoms to form a mixture of corner and edge-sharing CuSb4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.70 Å) Cu–Sb bond lengths. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four Sb+2.25- atoms to form a mixture of corner and edge-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.70 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded in a 5-coordinate geometry to five Sb+2.25- atoms. There are one shorter (2.49 Å) and four longer (2.66 Å) Cu–Sb bond lengths. There are six inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 10-coordinate geometry to four La3+, two equivalent Cu+1.20+, and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.16 Å. In the second Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.16 Å. In the third Sb+2.25- site, Sb+2.25- is bonded in a 9-coordinate geometry to four equivalent La3+ and five Cu+1.20+ atoms. In the fourth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Cu+1.20+ atoms. In the fifth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Cu+1.20+ atoms. In the sixth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Cu+1.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbIF5 by Materials Project

SbF6Sb3(IF7)2(I)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules, four Sb3(IF7)2 clusters, and four SbF6 clusters. In each Sb3(IF7)2 cluster, there are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four F atoms. There are two shorter (1.97 Å) and two longer (2.27 Å) Sb–F bond lengths. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.01 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.01 Å. There are two inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to one F atom. The I–F bond length is 2.66 Å. In the second I site, I is bonded in a 1-coordinate geometry to one F atom. The I–F bond length is 2.65 Å. There are fourteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb and one I 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. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb and one I atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. There are six inequivalent F sites. In the first F site, F is bonded in a distorted 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. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Sb16Br3 by Materials Project

La9Sb16Br3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of La–Sb bond distances ranging from 3.29–3.44 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to six Sb+1.50- and three equivalent Br1- atoms. There are a spread of La–Sb bond distances ranging from 3.40–3.54 Å. There are two shorter (3.03 Å) and one longer (3.14 Å) La–Br bond lengths. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.47 Å. There are six inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to six equivalent La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the second Sb+1.50- site, Sb+1.50- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.07 Å. In the third Sb+1.50- site, Sb+1.50- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the fourth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.12 Å. In the fifth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.16 Å. In the sixth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.50- atoms. Br1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3Sb5O16 by Materials Project

Li4Fe3Sb5O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.04 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Fe–O bond distances ranging from 2.14–2.22 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.15–2.21 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.11 Å. There are five inequivalent Sb+3.80+ sites. In the first Sb+3.80+ site, Sb+3.80+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. In the second Sb+3.80+ site, Sb+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.75 Å. In the third Sb+3.80+ site, Sb+3.80+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–O bond distances ranging from 1.97–2.09 Å. In the fourth Sb+3.80+ site, Sb+3.80+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the fifth Sb+3.80+ site, Sb+3.80+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sb–O bond distances ranging from 2.08–2.60 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Sb+3.80+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sb+3.80+ atom to form distorted OLiFe2Sb tetrahedra that share corners with two equivalent OLiFe2Sb tetrahedra and a cornercorner with one OLiFeSb2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+3.80+ atoms to form distorted corner-sharing OLiFeSb2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Sb+3.80+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Sb+3.80+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Sb+3.80+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sb+3.80+ atom to form distorted OLiFe2Sb tetrahedra that share corners with two equivalent OLiFe2Sb tetrahedra and a cornercorner with one OLiFeSb2 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+3.80+ atoms to form distorted corner-sharing OLiFeSb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6TlSb4 by Materials Project

Na6TlSb4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Sb+1.75- atoms. There are a spread of Na–Sb bond distances ranging from 3.16–3.58 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Sb+1.75- atoms. There are a spread of Na–Sb bond distances ranging from 3.25–3.43 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Tl1+ and five Sb+1.75- atoms. The Na–Tl bond length is 3.30 Å. There are a spread of Na–Sb bond distances ranging from 3.21–3.57 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Tl1+ and five Sb+1.75- atoms. The Na–Tl bond length is 3.44 Å. There are a spread of Na–Sb bond distances ranging from 3.26–3.49 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Sb+1.75- atoms. There are a spread of Na–Sb bond distances ranging from 3.15–3.56 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Tl1+ and five Sb+1.75- atoms. The Na–Tl bond length is 3.23 Å. There are a spread of Na–Sb bond distances ranging from 3.23–3.79 Å. Tl1+ is bonded in a 7-coordinate geometry to three Na1+, one Tl1+, and four Sb+1.75- atoms. The Tl–Tl bond length is 3.07 Å. There are a spread of Tl–Sb bond distances ranging from 3.11–3.60 Å. There are four inequivalent Sb+1.75- sites. In the first Sb+1.75- site, Sb+1.75- is bonded in a 10-coordinate geometry to eight Na1+, one Tl1+, and one Sb+1.75- atom. The Sb–Sb bond length is 3.25 Å. In the second Sb+1.75- site, Sb+1.75- is bonded in a 6-coordinate geometry to seven Na1+, one Tl1+, and three Sb+1.75- atoms. There are one shorter (3.00 Å) and one longer (3.20 Å) Sb–Sb bond lengths. In the third Sb+1.75- site, Sb+1.75- is bonded in a 10-coordinate geometry to eight Na1+, one Tl1+, and one Sb+1.75- atom. In the fourth Sb+1.75- site, Sb+1.75- is bonded in a 10-coordinate geometry to eight Na1+, one Tl1+, and one Sb+1.75- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmNiSb3 by Materials Project

SmNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Sm–Sb bond distances ranging from 3.17–3.41 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Sm–Sb bond distances ranging from 3.16–3.32 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of distorted edge and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–Sb bond distances ranging from 2.59–2.62 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ni–Sb bond distances ranging from 2.57–2.68 Å. There are six inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Sm3+, four equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.11 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Sm3+ and four Ni2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Sm3+ and two Ni2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Sm3+, two equivalent Ni2+, and one Sb+1.67- atom. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.13 Å. In the sixth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four Sb+1.67- atoms. Both Sb–Sb bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNiSb3 by Materials Project

PrNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Pr–Sb bond distances ranging from 3.26–3.48 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Pr–Sb bond distances ranging from 3.25–3.35 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Ni–Sb bond distances ranging from 2.57–2.68 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of distorted edge and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–Sb bond distances ranging from 2.61–2.64 Å. There are six 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 Pr3+ and four Sb+1.67- atoms. There are two shorter (3.10 Å) and two longer (3.14 Å) Sb–Sb bond lengths. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Pr3+ and two Ni2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Pr3+, two equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb+1.67- atoms. There are one shorter (3.12 Å) and two longer (3.14 Å) Sb–Sb bond lengths. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 4-coordinate geometry to one Pr3+ and four Ni2+ atoms. In the sixth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Pr3+, four equivalent Ni2+, and one Sb+1.67- atom.

36 MATERIALS SCIENCE↗