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DOE OSTI2020

Materials Data on KSb5S8 by Materials Project

KSb5S8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.47 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.88 Å. There are ten 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 2.49–3.23 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.22 Å. In the third 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 2.47–3.14 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.13 Å. In the fifth 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 2.44–3.25 Å. In the sixth 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 2.44–3.24 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.54–3.09 Å. In the eighth 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 2.48–2.79 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.17 Å. In the tenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–2.83 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded to two equivalent K1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing SK2Sb2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two Sb3+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one K1+ and three Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sb3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and three Sb3+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Sb3+ atoms. In the fifteenth S2- site, S2- is bonded to one K1+ and three Sb3+ atoms to form a mixture of distorted edge and corner-sharing SKSb3 trigonal pyramids. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSb2 by Materials Project

NbSb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are a spread of Nb–Sb bond distances ranging from 2.86–3.01 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 5-coordinate geometry to five equivalent Nb5+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to three equivalent Nb5+ and three equivalent Sb+2.50- atoms. There are one shorter (2.83 Å) and two longer (3.06 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2MoSe by Materials Project

MoSb2Se crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to three Sb2- and three Se2- atoms. There are a spread of Mo–Sb bond distances ranging from 2.84–2.88 Å. There are two shorter (2.51 Å) and one longer (2.53 Å) Mo–Se bond lengths. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to three Sb2- and three Se2- atoms. There are two shorter (2.84 Å) and one longer (2.87 Å) Mo–Sb bond lengths. There are two shorter (2.51 Å) and one longer (2.53 Å) Mo–Se bond lengths. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.90–2.94 Å. In the second Sb2- site, Sb2- is bonded in a distorted T-shaped geometry to three Sb2- atoms. The Sb–Sb bond length is 2.92 Å. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 3.28–3.31 Å. In the fourth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. The Sb–Sb bond length is 3.32 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlSb5S8 by Materials Project

TlSb5S8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.87 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.17–3.49 Å. There are ten inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.53–3.06 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.81 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 2.45–3.19 Å. In the fourth 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 2.45–3.22 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.08 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.32 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.23 Å. In the eighth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–3.16 Å. In the ninth Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.80 Å. In the tenth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.11 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Sb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Tl1+ and four Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and three Sb3+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one Tl1+ and three Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Tl1+ and three Sb3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and three Sb3+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two Sb3+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+ and three Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sb3+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe7SXeCl(OF4)9 by Materials Project

XeTeSCl(OF2)3SbTe6(OF5)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two SbTe6(OF5)6 clusters and two XeTeSCl(OF2)3 clusters. In one of the SbTe6(OF5)6 clusters, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.90 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 36°. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Te–O bond length is 1.88 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. There are fifteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In one of the SbTe6(OF5)6 clusters, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. There are fifteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In each XeTeSCl(OF2)3 cluster, Xe is bonded in a linear geometry to two O atoms. There are one shorter (2.07 Å) and one longer (2.45 Å) Xe–O bond lengths. Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.98 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. S is bonded in a distorted tetrahedral geometry to two O, one Cl, and one F atom. There is one shorter (1.42 Å) and one longer (1.46 Å) S–O bond length. The S–Cl bond length is 1.96 Å. The S–F bond length is 1.56 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Xe and one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to one Xe and one S atom. Cl is bonded in a single-bond geometry to one S atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdFeSb3 by Materials Project

NdFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.26–3.44 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.24–3.35 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of corner, edge, and face-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Fe–Sb bond distances ranging from 2.60–2.72 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of distorted corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Sb bond distances ranging from 2.58–2.72 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Nd3+ and two Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four Sb2- atoms. There are two shorter (3.07 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Nd3+ and four Sb2- atoms. All Sb–Sb bond lengths are 3.12 Å. In the fourth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Nd3+ and four Fe3+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.09 Å. In the sixth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Fe3+, and one Sb2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSbPd by Materials Project

NdPdSb crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight equivalent Pd and four equivalent Sb atoms to form a mixture of edge and face-sharing NdSb4Pd8 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.39 Å) Nd–Pd bond lengths. There are two shorter (3.28 Å) and two longer (3.34 Å) Nd–Sb bond lengths. In the second Nd site, Nd is bonded to four equivalent Pd and eight equivalent Sb atoms to form a mixture of edge and face-sharing NdSb8Pd4 cuboctahedra. There are two shorter (3.37 Å) and two longer (3.42 Å) Nd–Pd bond lengths. There are four shorter (3.35 Å) and four longer (3.39 Å) Nd–Sb bond lengths. Pd is bonded in a 9-coordinate geometry to six Nd, one Pd, and two equivalent Sb atoms. The Pd–Pd bond length is 2.73 Å. Both Pd–Sb bond lengths are 2.61 Å. Sb is bonded in a 9-coordinate geometry to six Nd, two equivalent Pd, and one Sb atom. The Sb–Sb bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe7SXeCl(OF4)9 by Materials Project

XeTeSCl(OF2)3SbTe6(OF5)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two SbTe6(OF5)6 clusters and two XeTeSCl(OF2)3 clusters. In one of the SbTe6(OF5)6 clusters, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Te–O bond length is 1.90 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. There are fifteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In one of the SbTe6(OF5)6 clusters, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are four shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. There is two shorter (1.87 Å) and three longer (1.88 Å) Te–F bond length. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Te–O bond length is 1.89 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. The Te–O bond length is 1.89 Å. There is two shorter (1.87 Å) and three longer (1.88 Å) Te–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. There are fifteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In each XeTeSCl(OF2)3 cluster, Xe is bonded in a linear geometry to two O atoms. There are one shorter (2.06 Å) and one longer (2.48 Å) Xe–O bond lengths. Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.98 Å. There are a spread of Te–F bond distances ranging from 1.85–1.88 Å. S is bonded in a distorted tetrahedral geometry to two O, one Cl, and one F atom. There is one shorter (1.41 Å) and one longer (1.46 Å) S–O bond length. The S–Cl bond length is 1.97 Å. The S–F bond length is 1.57 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Xe and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to one Xe and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. Cl is bonded in a single-bond geometry to one S atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd6Sb5 by Materials Project

(Cd2Sb)3(Sb)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of three Sb ribbons oriented in the (0, 0, 1) direction and one Cd2Sb framework. In each Sb ribbon, Sb+2.40- is bonded in a linear geometry to two equivalent Sb+2.40- atoms. There are one shorter (2.49 Å) and one longer (2.64 Å) Sb–Sb bond lengths. In the Cd2Sb framework, Cd2+ is bonded in a 2-coordinate geometry to one Cd2+ and two equivalent Sb+2.40- atoms. The Cd–Cd bond length is 2.73 Å. There are one shorter (2.78 Å) and one longer (3.05 Å) Cd–Sb bond lengths. Sb+2.40- is bonded in a 4-coordinate geometry to four equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn6Sb5 by Materials Project

Zn6Sb5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zn2+ is bonded in a 2-coordinate geometry to one Zn2+ and five Sb+2.40- atoms. The Zn–Zn bond length is 2.54 Å. There are a spread of Zn–Sb bond distances ranging from 2.67–3.13 Å. There are two inequivalent Sb+2.40- sites. In the first Sb+2.40- site, Sb+2.40- is bonded in a 6-coordinate geometry to six equivalent Zn2+ atoms. In the second Sb+2.40- site, Sb+2.40- is bonded in a 8-coordinate geometry to six equivalent Zn2+ and two equivalent Sb+2.40- atoms. There are one shorter (3.20 Å) and one longer (3.22 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr10Sb3Te7 by Materials Project

Cr10Sb3Te7 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Cr+2.30+ sites. In the first Cr+2.30+ site, Cr+2.30+ is bonded to one Sb3- and five Te2- atoms to form CrSbTe5 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. The Cr–Sb bond length is 2.82 Å. There are a spread of Cr–Te bond distances ranging from 2.76–2.84 Å. In the second Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form a mixture of edge, face, and corner-sharing CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are one shorter (2.78 Å) and one longer (2.81 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.78–2.83 Å. In the third Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.77 Å) and one longer (2.79 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.76–2.84 Å. In the fourth Cr+2.30+ site, Cr+2.30+ is bonded to one Sb3- and five Te2- atoms to form CrSbTe5 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. The Cr–Sb bond length is 2.79 Å. There are a spread of Cr–Te bond distances ranging from 2.80–2.86 Å. In the fifth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.74 Å) and one longer (2.76 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.72–2.89 Å. In the sixth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.77 Å) and one longer (2.79 Å) Cr–Sb bond lengths. There are three shorter (2.83 Å) and one longer (2.84 Å) Cr–Te bond lengths. In the seventh Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are one shorter (2.77 Å) and one longer (2.78 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.76–2.84 Å. In the eighth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. Both Cr–Sb bond lengths are 2.81 Å. There are a spread of Cr–Te bond distances ranging from 2.78–2.83 Å. In the ninth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. Both Cr–Sb bond lengths are 2.80 Å. There are a spread of Cr–Te bond distances ranging from 2.81–2.85 Å. In the tenth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.80 Å) and one longer (2.81 Å) Cr–Sb bond lengths. All Cr–Te bond lengths are 2.81 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the third Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6O5F8 by Materials Project

SbF3(SbOF)5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one SbF3 ribbon oriented in the (1, 0, 0) direction and one SbOF ribbon oriented in the (1, 0, 0) direction. In the SbF3 ribbon, Sb3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–2.23 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ atoms. In the SbOF ribbon, there are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.23 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to two O2- and one F1- atom. There are one shorter (1.97 Å) and one longer (2.04 Å) Sb–O bond lengths. The Sb–F bond length is 1.96 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to one O2- and two F1- atoms. The Sb–O bond length is 1.99 Å. There is one shorter (1.94 Å) and one longer (1.98 Å) Sb–F bond length. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.03–2.24 Å. The Sb–F bond length is 1.97 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to two O2- and one F1- atom. There is one shorter (1.99 Å) and one longer (2.00 Å) Sb–O bond length. The Sb–F bond length is 1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

Li5SbS crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sb3- and two equivalent S2- atoms. Both Li–Sb bond lengths are 3.10 Å. There are one shorter (2.63 Å) and one longer (2.72 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.89 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.39 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.90 Å) and one longer (3.02 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.39 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.25 Å. The Li–S bond length is 2.32 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.27 Å. The Li–S bond length is 2.32 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.91–3.23 Å. The Li–S bond length is 2.32 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.25 Å. The Li–S bond length is 2.32 Å. In the eighth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.89 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.38 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.91 Å) and one longer (3.02 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.39 Å) Li–S bond lengths. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sb3- and two equivalent S2- atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) Li–Sb bond lengths. There are one shorter (2.66 Å) and one longer (2.68 Å) Li–S bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

Li5SbS crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and two S2- atoms. There are one shorter (2.97 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.55 Å) and one longer (2.76 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to three Sb3- and one S2- atom to form LiSb3S tetrahedra that share corners with ten LiSb3S tetrahedra and edges with two LiSb2S2 tetrahedra. There are two shorter (2.77 Å) and one longer (2.84 Å) Li–Sb bond lengths. The Li–S bond length is 2.95 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb3- and two S2- atoms. There are one shorter (2.73 Å) and one longer (2.79 Å) Li–Sb bond lengths. There are one shorter (2.47 Å) and one longer (3.04 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to one Sb3- and three S2- atoms to form distorted LiSbS3 tetrahedra that share corners with ten LiSb3S tetrahedra and edges with four LiSb2S2 tetrahedra. The Li–Sb bond length is 2.80 Å. There are a spread of Li–S bond distances ranging from 2.57–2.67 Å. In the fifth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.72 Å) and one longer (2.90 Å) Li–Sb bond lengths. There are one shorter (2.53 Å) and one longer (2.63 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded to one Sb3- and three S2- atoms to form distorted LiSbS3 tetrahedra that share corners with ten LiSb3S tetrahedra and edges with four LiSbS3 tetrahedra. The Li–Sb bond length is 2.80 Å. There are a spread of Li–S bond distances ranging from 2.52–2.69 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. Both Li–Sb bond lengths are 2.71 Å. The Li–S bond length is 2.43 Å. In the eighth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.78 Å) and one longer (2.84 Å) Li–Sb bond lengths. There are one shorter (2.54 Å) and one longer (2.66 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are one shorter (2.87 Å) and two longer (2.94 Å) Li–Sb bond lengths. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.77–3.20 Å. The Li–S bond length is 2.53 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a distorted q6 geometry to ten Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to nine Li1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

Li5SbS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.81 Å) and one longer (2.84 Å) Li–Sb bond lengths. The Li–S bond length is 2.37 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.91–3.27 Å. The Li–S bond length is 2.40 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.22 Å. The Li–S bond length is 2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to two Sb3- and one S2- atom. There are one shorter (2.75 Å) and one longer (2.78 Å) Li–Sb bond lengths. The Li–S bond length is 2.43 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.83 Å) and one longer (2.85 Å) Li–Sb bond lengths. The Li–S bond length is 2.38 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 2.94 Å. There are one shorter (2.30 Å) and one longer (2.37 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two Sb3- and one S2- atom. There are one shorter (2.83 Å) and one longer (2.88 Å) Li–Sb bond lengths. The Li–S bond length is 2.40 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.84 Å) and one longer (2.85 Å) Li–Sb bond lengths. The Li–S bond length is 2.36 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two equivalent Sb3- and one S2- atom. There are one shorter (2.83 Å) and one longer (2.86 Å) Li–Sb bond lengths. The Li–S bond length is 2.29 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 2.89 Å. There are one shorter (2.36 Å) and one longer (2.43 Å) Li–S bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ atoms to form distorted corner-sharing SLi6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. In the second S2- site, S2- is bonded to six Li1+ atoms to form distorted corner-sharing SLi6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Sb3O8 by Materials Project

Zn2Sb3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with nine SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Zn–O bond distances ranging from 1.99–2.15 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent SbO6 octahedra. There are four shorter (2.27 Å) and two longer (2.39 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.22 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Zn and two equivalent Sb atoms. In the second O site, O is bonded to one Zn and three Sb atoms to form a mixture of distorted corner and edge-sharing OZnSb3 trigonal pyramids. In the third O site, O is bonded in a distorted trigonal planar geometry to one Zn and two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSbO3 by Materials Project

MgSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share corners with eight SbO6 octahedra and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 54–88°. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and corners with eight equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Sb–O bond distances ranging from 2.00–2.08 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and corners with eight equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Sb–O bond distances ranging from 2.23–2.39 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Mg and two Sb atoms to form distorted corner-sharing OMg2Sb2 tetrahedra. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Sb atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sb3O8 by Materials Project

Mg2Sb3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.46 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are four shorter (2.29 Å) and two longer (2.37 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.05–2.16 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent Sb atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Sb atoms. In the third O site, O is bonded to two equivalent Mg and two Sb atoms to form a mixture of distorted corner and edge-sharing OMg2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗