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DOE OSTI2020

Materials Data on Dy2Sb5 by Materials Project

Dy2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.10–3.36 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.13–3.32 Å. In the third Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.18–3.32 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to ten Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.19–3.90 Å. There are ten inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to three Dy3+ and four Sb+1.20- atoms. There are two shorter (3.00 Å) and two longer (3.17 Å) Sb–Sb bond lengths. In the second Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to five Dy3+ and two equivalent Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.16 Å. In the third Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Dy3+ and three Sb+1.20- atoms. There are one shorter (2.88 Å) and two longer (3.03 Å) Sb–Sb bond lengths. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Dy3+ and four Sb+1.20- atoms. There are two shorter (2.94 Å) and two longer (3.18 Å) Sb–Sb bond lengths. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to one Dy3+ and six Sb+1.20- atoms. There are one shorter (3.42 Å) and two longer (3.43 Å) Sb–Sb bond lengths. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Dy3+ and four Sb+1.20- atoms. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Dy3+ and three Sb+1.20- atoms. In the eighth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Dy3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.00 Å. In the ninth Sb+1.20- site, Sb+1.20- is bonded to six Dy3+ atoms to form distorted face-sharing SbDy6 pentagonal pyramids. In the tenth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Dy3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Sb5 by Materials Project

Tb2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.14–3.34 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to ten Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.19–3.89 Å. In the third Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.20–3.36 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.12–3.36 Å. There are ten inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Tb3+ and three Sb+1.20- atoms. There are one shorter (2.89 Å) and two longer (3.03 Å) Sb–Sb bond lengths. In the second Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.16 Å. In the third Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to five Tb3+ and two equivalent Sb+1.20- atoms. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Tb3+ and three Sb+1.20- atoms. There are two shorter (2.95 Å) and one longer (3.45 Å) Sb–Sb bond lengths. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to three Tb3+ and four Sb+1.20- atoms. There are two shorter (2.99 Å) and two longer (3.20 Å) Sb–Sb bond lengths. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four Sb+1.20- atoms. There are two shorter (2.99 Å) and two longer (3.08 Å) Sb–Sb bond lengths. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four Sb+1.20- atoms. In the eighth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.21 Å. In the ninth Sb+1.20- site, Sb+1.20- is bonded to six Tb3+ atoms to form distorted face-sharing SbTb6 pentagonal pyramids. In the tenth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to one Tb3+ and six Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb11S18 by Materials Project

Sb11S18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Sb+3.27+ sites. In the first Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with six SbS6 octahedra, edges with three SbS6 octahedra, and edges with two equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–87°. There are a spread of Sb–S bond distances ranging from 2.49–3.01 Å. In the second Sb+3.27+ site, Sb+3.27+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with three SbS6 octahedra, corners with four SbS5 square pyramids, and edges with five SbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Sb–S bond distances ranging from 2.47–3.18 Å. In the third Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form SbS5 square pyramids that share a cornercorner with one SbS6 octahedra and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sb–S bond distances ranging from 2.47–2.87 Å. In the fourth Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two SbS6 octahedra and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 71–72°. There are a spread of Sb–S bond distances ranging from 2.52–2.78 Å. In the fifth Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with eight SbS6 octahedra, edges with two SbS6 octahedra, and edges with two equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–88°. There are a spread of Sb–S bond distances ranging from 2.48–2.96 Å. In the sixth Sb+3.27+ site, Sb+3.27+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four SbS5 square pyramids, edges with six SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Sb–S bond distances ranging from 2.59–3.20 Å. In the seventh Sb+3.27+ site, Sb+3.27+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four SbS5 square pyramids, and edges with five SbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Sb–S bond distances ranging from 2.49–3.13 Å. In the eighth Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form SbS5 square pyramids that share a cornercorner with one SbS6 octahedra and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sb–S bond distances ranging from 2.47–2.83 Å. In the ninth Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two SbS6 octahedra and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Sb–S bond distances ranging from 2.46–2.85 Å. In the tenth Sb+3.27+ site, Sb+3.27+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share a cornercorner with one SbS6 octahedra, corners with four SbS5 square pyramids, edges with two SbS6 octahedra, and edges with three SbS5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Sb–S bond distances ranging from 2.50–3.15 Å. In the eleventh Sb+3.27+ site, Sb+3.27+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four SbS5 square pyramids, edges with six SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Sb–S bond distances ranging from 2.62–2.97 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded to six Sb+3.27+ atoms to form distorted edge-sharing SSb6 octahedra. In the second S2- site, S2- is bonded in a water-like geometry to two Sb+3.27+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+3.27+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.27+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb+3.27+ atoms. In the sixth S2- site, S2- is bonded to five Sb+3.27+ atoms to form distorted edge-sharing SSb5 square pyramids. In the seventh S2- site, S2- is bonded in a water-like geometry to two Sb+3.27+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb+3.27+ atoms. In the ninth S2- site, S2- is bonded in an L-shaped geometry to two Sb+3.27+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sb+3.27+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+3.27+ atoms. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.27+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb+3.27+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.27+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb+3.27+ atoms. In the sixteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sb+3.27+ atoms. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sb+3.27+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb+3.27+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge13Sb13Te32 by Materials Project

Ge13Sb13Te32 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.77–3.50 Å. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, edges with four GeTe6 octahedra, and edges with four SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ge–Te bond distances ranging from 2.77–3.32 Å. In the third Ge4+ site, Ge4+ is bonded to five Te2- atoms to form distorted GeTe5 square pyramids that share a cornercorner with one GeTe6 octahedra, corners with four SbTe6 octahedra, an edgeedge with one GeTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 14–81°. There are a spread of Ge–Te bond distances ranging from 2.75–3.25 Å. In the fourth Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.74–3.29 Å. In the fifth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with three GeTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ge–Te bond distances ranging from 2.83–3.32 Å. In the sixth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four GeTe6 octahedra, edges with two SbTe6 octahedra, edges with four GeTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ge–Te bond distances ranging from 2.78–3.33 Å. In the seventh Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with six SbTe6 octahedra, edges with three GeTe6 octahedra, edges with three SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Ge–Te bond distances ranging from 2.73–3.42 Å. In the eighth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with three SbTe6 octahedra, and edges with five GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ge–Te bond distances ranging from 2.77–3.36 Å. In the ninth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share edges with four GeTe6 octahedra, edges with seven SbTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. There are a spread of Ge–Te bond distances ranging from 2.93–3.12 Å. In the tenth Ge4+ site, Ge4+ is bonded to five Te2- atoms to form distorted GeTe5 square pyramids that share corners with two GeTe6 octahedra, corners with three SbTe6 octahedra, edges with three SbTe6 octahedra, and edges with four GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–82°. There are a spread of Ge–Te bond distances ranging from 2.71–3.31 Å. In the eleventh Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, an edgeedge with one GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ge–Te bond distances ranging from 2.89–3.25 Å. In the twelfth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with four SbTe6 octahedra, edges with four GeTe6 octahedra, and edges with four SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ge–Te bond distances ranging from 2.82–3.24 Å. In the thirteenth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with three SbTe6 octahedra, edges with four GeTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ge–Te bond distances ranging from 2.82–3.34 Å. There are thirteen inequivalent Sb+0.92+ sites. In the first Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with four SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with two SbTe6 octahedra, and edges with four GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Sb–Te bond distances ranging from 2.95–3.19 Å. In the second Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with three SbTe6 octahedra, and edges with four GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Sb–Te bond distances ranging from 3.02–3.14 Å. In the third Sb+0.92+ site, Sb+0.92+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.79–3.57 Å. In the fourth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with three SbTe6 octahedra, and edges with five GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Sb–Te bond distances ranging from 2.90–3.38 Å. In the fifth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two GeTe6 octahedra, edges with four SbTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of Sb–Te bond distances ranging from 2.82–3.52 Å. In the sixth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two GeTe6 octahedra, edges with four SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Sb–Te bond distances ranging from 2.88–3.35 Å. In the seventh Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with four GeTe6 octahedra, and edges with four SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Sb–Te bond distances ranging from 2.92–3.30 Å. In the eighth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with three GeTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Sb–Te bond distances ranging from 2.84–3.55 Å. In the ninth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four GeTe5 square pyramids, edges with three GeTe6 octahedra, and edges with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Sb–Te bond distances ranging from 2.86–3.41 Å. In the tenth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four SbTe6 octahedra, edges with three SbTe6 octahedra, and edges with five GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Sb–Te bond distances ranging from 2.82–3.39 Å. In the eleventh Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four GeTe6 octahedra, edges with two GeTe6 octahedra, edges with five SbTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Sb–Te bond distances ranging from 2.85–3.47 Å. In the twelfth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four SbTe6 octahedra, edges with two GeTe6 octahedra, edges with four SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Sb–Te bond distances ranging from 2.86–3.51 Å. In the thirteenth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four SbTe6 octahedra, edges with three GeTe6 octahedra, edges with three SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Sb–Te bond distances ranging from 2.84–3.38 Å. There are thirty-two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ge4+ and two Sb+0.92+ atoms to form distorted TeGe3Sb2 square pyramids that share corners with two TeGe3Sb3 octahedra, corners with four TeGeSb4 square pyramids, an edgeedge with one TeGe3Sb3 octahedra, and edges with three TeGe2Sb3 square pyramids. The corner-sharing octahedral tilt angles are 87°. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ge4+ and three Sb+0.92+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ge4+ and one Sb+0.92+ atom. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Ge4+ and three Sb+0.92+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ge4+ and two Sb+0.92+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ge4+ and one Sb+0.92+ atom. In the seventh Te2- site, Te2- is bonded to one Ge4+ and four Sb+0.92+ atoms to form distorted TeGeSb4 square pyramids that share corners with five TeGe2Sb3 square pyramids, edges with three TeGe3Sb3 octahedra, and edges with three TeGe2Sb3 square pyramids. In the eighth Te2- site, Te2- is bonded to two Ge4+ and three Sb+0.92+ atoms to form distorted TeGe2Sb3 square pyramids that share corners with six TeGeSb4 square pyramids, edges with three TeGe3Sb3 octahedra, and an edgeedge with one TeGe2Sb3 square pyramid. In the ninth Te2- site, Te2- is bonded to two Ge4+ and three Sb+0.92+ atoms to form distorted TeGe2Sb3 square pyramids that share corners with four TeGe2Sb3 square pyramids, edges with two TeGe3Sb3 octahedra, and edges with four TeGeSb4 square pyramids. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ge4+ and two Sb+0.92+ atoms. In the eleventh Te2- site, Te2- is bonded to two Ge4+ and three Sb+0.92+ atoms to form TeGe2Sb3 square pyramids that share corners with four TeGe3Sb3 octahedra, corners with two TeGe2Sb3 square pyramids, and edges with three TeGe2Sb3 square pyramids. The corner-sharing octahedra tilt angles range from 12–14°. In the twelfth Te2- site, Te2- is bonded to four Ge4+ and one Sb+0.92+ atom to form distorted TeGe4Sb square pyramids that share

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Sb5 by Materials Project

Sm2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.23–3.34 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.16–3.39 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.24–3.43 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.18–3.38 Å. There are ten inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. There are two shorter (2.97 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the second Sb+1.20- site, Sb+1.20- is bonded in a 5-coordinate geometry to three Sm3+ and two equivalent Sb+1.20- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the third Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.20 Å. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. There are two shorter (3.04 Å) and two longer (3.17 Å) Sb–Sb bond lengths. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Sm3+ and three Sb+1.20- atoms. The Sb–Sb bond length is 2.86 Å. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.26 Å. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to three Sm3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the eighth Sb+1.20- site, Sb+1.20- is bonded to six Sm3+ atoms to form distorted face-sharing SbSm6 pentagonal pyramids. In the ninth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to five Sm3+ and two equivalent Sb+1.20- atoms. In the tenth Sb+1.20- site, Sb+1.20- is bonded in a 3-coordinate geometry to three Sb+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb7F29 by Materials Project

Sb7F29 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Sb7F29 ribbons oriented in the (1, 0, 0) direction. there are seven inequivalent Sb+4.14+ sites. In the first Sb+4.14+ site, Sb+4.14+ is bonded to six F1- atoms to form distorted corner-sharing SbF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of Sb–F bond distances ranging from 1.89–2.34 Å. In the second Sb+4.14+ site, Sb+4.14+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.89–2.02 Å. In the third Sb+4.14+ site, Sb+4.14+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.88–2.04 Å. In the fourth Sb+4.14+ site, Sb+4.14+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.88–2.03 Å. In the fifth Sb+4.14+ site, Sb+4.14+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.34 Å. In the sixth Sb+4.14+ site, Sb+4.14+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.72 Å. In the seventh Sb+4.14+ site, Sb+4.14+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. There are twenty-nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Sb+4.14+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.14+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.14+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sb+4.14+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.14+ atoms. In the tenth F1- site, F1- is bonded in a distorted linear geometry to two Sb+4.14+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+4.14+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+4.14+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.14+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.14+ atoms. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to two Sb+4.14+ atoms. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li34(YSb2)13 by Materials Project

Li34(YSb2)13 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are thirty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.03 Å) and three longer (3.26 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.03 Å) and three longer (3.30 Å) Li–Sb bond lengths. In the third Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Li–Sb bond lengths are 3.16 Å. In the fourth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (3.12 Å) and three longer (3.21 Å) Li–Sb bond lengths. In the fifth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.02 Å) and three longer (3.30 Å) Li–Sb bond lengths. In the sixth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.03 Å) and three longer (3.31 Å) Li–Sb bond lengths. In the seventh Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are three shorter (2.71 Å) and one longer (2.83 Å) Li–Sb bond lengths. In the eighth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (3.16 Å) and three longer (3.19 Å) Li–Sb bond lengths. In the ninth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are three shorter (2.70 Å) and one longer (2.91 Å) Li–Sb bond lengths. In the tenth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (3.13 Å) and three longer (3.20 Å) Li–Sb bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are three shorter (2.71 Å) and one longer (2.86 Å) Li–Sb bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are three shorter (2.71 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.71 Å) and one longer (2.86 Å) Li–Sb bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (3.16 Å) and three longer (3.17 Å) Li–Sb bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (3.15 Å) and three longer (3.18 Å) Li–Sb bond lengths. In the sixteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.71 Å) and one longer (2.86 Å) Li–Sb bond lengths. In the seventeenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.70 Å) and one longer (2.88 Å) Li–Sb bond lengths. In the eighteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are three shorter (2.69 Å) and one longer (2.92 Å) Li–Sb bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are three shorter (2.72 Å) and one longer (2.89 Å) Li–Sb bond lengths. In the twentieth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are three shorter (2.72 Å) and one longer (2.82 Å) Li–Sb bond lengths. In the twenty-first Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are three shorter (2.71 Å) and one longer (2.81 Å) Li–Sb bond lengths. In the twenty-second Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are three shorter (2.70 Å) and one longer (2.89 Å) Li–Sb bond lengths. In the twenty-third Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.70 Å) and one longer (2.82 Å) Li–Sb bond lengths. In the twenty-fourth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are three shorter (2.71 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the twenty-fifth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.71 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the twenty-sixth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(CoSb3)20 by Materials Project

In(CoSb3)20 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Co sites. In the first Co site, Co is bonded to six Sb atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and a faceface with one InSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.53–2.55 Å. In the second Co site, Co is bonded to six Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the third Co site, Co is bonded to six equivalent Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Co–Sb bond lengths are 2.54 Å. In the fourth Co site, Co is bonded to six Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.52–2.55 Å. In the fifth Co site, Co is bonded to six Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the sixth Co site, Co is bonded to six Sb atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent InSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Co–Sb bond lengths are 2.54 Å. In is bonded to twelve Sb atoms to form InSb12 cuboctahedra that share faces with eight CoSb6 octahedra. There are ten shorter (3.39 Å) and two longer (3.40 Å) In–Sb bond lengths. There are eighteen inequivalent Sb sites. In the first Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the second Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the third Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the fourth Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the fifth Sb site, Sb is bonded in a distorted bent 120 degrees geometry to two Co and one In atom. In the sixth Sb site, Sb is bonded in a 2-coordinate geometry to two Co and one In atom. In the seventh Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the eighth Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the ninth Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the tenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the eleventh Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the twelfth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the thirteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the fourteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co and one In atom. In the fifteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the sixteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the seventeenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the eighteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4MnSb9 by Materials Project

Pr4MnSb9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.48 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.78 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.27–3.55 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.26–3.46 Å. Mn2+ is bonded to six Sb+1.56- atoms to form edge-sharing MnSb6 octahedra. There are a spread of Mn–Sb bond distances ranging from 2.78–2.93 Å. There are ten inequivalent Sb+1.56- sites. In the first Sb+1.56- site, Sb+1.56- is bonded in a 2-coordinate geometry to three Pr3+, two equivalent Mn2+, and two equivalent Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.18 Å. In the second Sb+1.56- site, Sb+1.56- is bonded in a 3-coordinate geometry to two Pr3+, three equivalent Mn2+, and two equivalent Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.28 Å. In the third Sb+1.56- site, Sb+1.56- is bonded to six Pr3+ atoms to form distorted face-sharing SbPr6 pentagonal pyramids. In the fourth Sb+1.56- site, Sb+1.56- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb+1.56- atoms. There are two shorter (3.13 Å) and two longer (3.16 Å) Sb–Sb bond lengths. In the fifth Sb+1.56- site, Sb+1.56- is bonded in a distorted body-centered cubic geometry to four equivalent Pr3+ and four equivalent Sb+1.56- atoms. In the sixth Sb+1.56- site, Sb+1.56- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.01 Å. In the seventh Sb+1.56- site, Sb+1.56- is bonded in a distorted body-centered cubic geometry to four Pr3+ and four Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.12 Å. In the eighth Sb+1.56- site, Sb+1.56- is bonded in a 8-coordinate geometry to four Pr3+ and four equivalent Sb+1.56- atoms. In the ninth Sb+1.56- site, Sb+1.56- is bonded in a 5-coordinate geometry to four Pr3+, one Mn2+, and two equivalent Sb+1.56- atoms. In the tenth Sb+1.56- site, Sb+1.56- is bonded in a 7-coordinate geometry to five Pr3+ and two equivalent Sb+1.56- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6ZnSb15 by Materials Project

La6ZnSb15 crystallizes in the monoclinic Cm 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+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.35–3.48 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.47 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.61 Å. Zn2+ is bonded in a 4-coordinate geometry to six Sb+1.33- atoms. There are a spread of Zn–Sb bond distances ranging from 2.66–3.33 Å. There are ten inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.33- atoms. There are a spread of Sb–Sb bond distances ranging from 3.08–3.12 Å. In the second Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.33- atoms. There are one shorter (3.05 Å) and one longer (3.09 Å) Sb–Sb bond lengths. In the third Sb+1.33- site, Sb+1.33- is bonded in a 9-coordinate geometry to two equivalent La3+, two equivalent Zn2+, and five Sb+1.33- atoms. There are a spread of Sb–Sb bond distances ranging from 2.99–3.25 Å. In the fourth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to two equivalent La3+ and five Sb+1.33- atoms. There are two shorter (3.09 Å) and two longer (3.14 Å) Sb–Sb bond lengths. In the fifth Sb+1.33- site, Sb+1.33- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the sixth Sb+1.33- site, Sb+1.33- is bonded in a 1-coordinate geometry to three La3+, one Zn2+, and four Sb+1.33- atoms. In the seventh Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to three La3+ and four Sb+1.33- atoms. In the eighth Sb+1.33- site, Sb+1.33- is bonded in a 2-coordinate geometry to four equivalent La3+, two equivalent Zn2+, and two equivalent Sb+1.33- atoms. There are one shorter (3.08 Å) and one longer (3.42 Å) Sb–Sb bond lengths. In the ninth Sb+1.33- site, Sb+1.33- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Sb+1.33- atoms. There are one shorter (3.00 Å) and one longer (3.26 Å) Sb–Sb bond lengths. In the tenth Sb+1.33- site, Sb+1.33- is bonded in a 4-coordinate geometry to four La3+ and four Sb+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Sb by Materials Project

Nb2Sb crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to one Nb and two Sb atoms. The Nb–Nb bond length is 2.73 Å. There are one shorter (2.79 Å) and one longer (2.85 Å) Nb–Sb bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to one Nb and four Sb atoms. The Nb–Nb bond length is 2.72 Å. There are a spread of Nb–Sb bond distances ranging from 2.93–3.51 Å. In the third Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are one shorter (2.82 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.89–3.16 Å. In the fourth Nb site, Nb is bonded in a 8-coordinate geometry to four Nb and four Sb atoms. There are one shorter (2.90 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.92–3.03 Å. In the fifth Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are a spread of Nb–Nb bond distances ranging from 2.76–2.94 Å. There are a spread of Nb–Sb bond distances ranging from 2.93–3.00 Å. In the sixth Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are a spread of Nb–Nb bond distances ranging from 2.78–2.94 Å. There are a spread of Nb–Sb bond distances ranging from 2.94–2.98 Å. In the seventh Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are one shorter (2.81 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.91–2.99 Å. In the eighth Nb site, Nb is bonded in a 7-coordinate geometry to two Nb and three Sb atoms. There are a spread of Nb–Sb bond distances ranging from 2.96–2.99 Å. In the ninth Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are one shorter (2.78 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.92–2.98 Å. In the tenth Nb site, Nb is bonded in a 7-coordinate geometry to two Nb and three Sb atoms. There are a spread of Nb–Sb bond distances ranging from 2.94–2.97 Å. In the eleventh Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are a spread of Nb–Nb bond distances ranging from 2.69–2.94 Å. There are a spread of Nb–Sb bond distances ranging from 2.89–3.01 Å. In the twelfth Nb site, Nb is bonded in a 8-coordinate geometry to four Nb and four Sb atoms. There are one shorter (2.82 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.87–3.09 Å. In the thirteenth Nb site, Nb is bonded in a 7-coordinate geometry to two Nb and three Sb atoms. There are a spread of Nb–Sb bond distances ranging from 2.93–2.98 Å. In the fourteenth Nb site, Nb is bonded in a 3-coordinate geometry to two Nb and three Sb atoms. There are one shorter (2.91 Å) and two longer (2.93 Å) Nb–Sb bond lengths. There are seven inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to seven Nb and three Sb atoms. There are two shorter (2.94 Å) and one longer (3.34 Å) Sb–Sb bond lengths. In the second Sb site, Sb is bonded in a 6-coordinate geometry to six Nb and three Sb atoms. Both Sb–Sb bond lengths are 2.94 Å. In the third Sb site, Sb is bonded in a 8-coordinate geometry to six Nb atoms. In the fourth Sb site, Sb is bonded in a 12-coordinate geometry to six Nb atoms. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to six Nb atoms. In the sixth Sb site, Sb is bonded in a 8-coordinate geometry to six Nb atoms. In the seventh Sb site, Sb is bonded in a 9-coordinate geometry to seven Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3Pd8 by Materials Project

Pd8Sb3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are sixteen inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.22 Å. There are a spread of Pd–Sb bond distances ranging from 2.62–2.86 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to one Pd and four Sb atoms. The Pd–Pd bond length is 2.85 Å. There are a spread of Pd–Sb bond distances ranging from 2.63–2.90 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to two Pd and three Sb atoms. There are one shorter (2.87 Å) and one longer (2.91 Å) Pd–Pd bond lengths. There are a spread of Pd–Sb bond distances ranging from 2.72–2.82 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.38 Å. There are a spread of Pd–Sb bond distances ranging from 2.64–2.95 Å. In the fifth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. The Pd–Pd bond length is 2.77 Å. There are one shorter (2.68 Å) and three longer (2.83 Å) Pd–Sb bond lengths. In the sixth Pd site, Pd is bonded in a 4-coordinate geometry to two Pd and four Sb atoms. There are one shorter (2.87 Å) and one longer (3.05 Å) Pd–Pd bond lengths. There are a spread of Pd–Sb bond distances ranging from 2.64–2.85 Å. In the seventh Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. There are one shorter (2.81 Å) and three longer (2.96 Å) Pd–Pd bond lengths. There are one shorter (2.73 Å) and three longer (2.82 Å) Pd–Sb bond lengths. In the eighth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–2.98 Å. There are a spread of Pd–Sb bond distances ranging from 2.73–3.32 Å. In the ninth Pd site, Pd is bonded in a 3-coordinate geometry to six Pd and three Sb atoms. The Pd–Pd bond length is 3.13 Å. There are a spread of Pd–Sb bond distances ranging from 2.68–2.79 Å. In the tenth Pd site, Pd is bonded in a 3-coordinate geometry to two Pd and three Sb atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Pd–Pd bond lengths. There are a spread of Pd–Sb bond distances ranging from 2.69–2.81 Å. In the eleventh Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. There are one shorter (2.66 Å) and three longer (2.81 Å) Pd–Sb bond lengths. In the twelfth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Sb atoms. There are one shorter (2.68 Å) and three longer (2.78 Å) Pd–Sb bond lengths. In the thirteenth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Sb atoms. There are one shorter (2.66 Å) and three longer (2.83 Å) Pd–Sb bond lengths. In the fourteenth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are one shorter (2.74 Å) and three longer (2.81 Å) Pd–Sb bond lengths. In the fifteenth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. There are one shorter (2.65 Å) and three longer (2.82 Å) Pd–Sb bond lengths. In the sixteenth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and four Sb atoms. All Pd–Sb bond lengths are 2.77 Å. There are eight inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted q6 geometry to ten Pd atoms. In the second Sb site, Sb is bonded in a body-centered cubic geometry to eight Pd atoms. In the third Sb site, Sb is bonded in a body-centered cubic geometry to eight Pd atoms. In the fourth Sb site, Sb is bonded in a 12-coordinate geometry to eleven Pd atoms. In the fifth Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms. In the sixth Sb site, Sb is bonded in a distorted q6 geometry to ten Pd atoms. In the seventh Sb site, Sb is bonded in a distorted q6 geometry to ten Pd atoms. In the eighth Sb site, Sb is bonded in a distorted q6 geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3(SbO3)8 by Materials Project

Tl(Tl(SbO3)4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one thallium molecule and one Tl(SbO3)4 framework. In the Tl(SbO3)4 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Tl–O bond distances ranging from 2.35–2.66 Å. In the second Tl site, Tl is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Tl–O bond distances ranging from 2.35–2.66 Å. There are eight inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Sb–O bond distances ranging from 1.94–2.14 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. In the third Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the fourth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the fifth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the sixth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the seventh Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the eighth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–O bond distances ranging from 1.94–2.13 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Tl and two Sb atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6CuSb15 by Materials Project

La6CuSb15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Sb+1.27- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.63 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.27- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.47 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.27- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.47 Å. Cu1+ is bonded in a 4-coordinate geometry to six Sb+1.27- atoms. There are a spread of Cu–Sb bond distances ranging from 2.59–3.17 Å. There are ten inequivalent Sb+1.27- sites. In the first Sb+1.27- site, Sb+1.27- is bonded in a 9-coordinate geometry to two equivalent La3+, two equivalent Cu1+, and five Sb+1.27- atoms. There are a spread of Sb–Sb bond distances ranging from 3.09–3.21 Å. In the second Sb+1.27- site, Sb+1.27- is bonded in a 7-coordinate geometry to two equivalent La3+ and five Sb+1.27- atoms. There are two shorter (3.07 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the third Sb+1.27- site, Sb+1.27- is bonded in a 8-coordinate geometry to three La3+, one Cu1+, and four Sb+1.27- atoms. There are one shorter (3.07 Å) and one longer (3.11 Å) Sb–Sb bond lengths. In the fourth Sb+1.27- site, Sb+1.27- is bonded in a 7-coordinate geometry to three La3+ and four Sb+1.27- atoms. There are one shorter (3.09 Å) and one longer (3.15 Å) Sb–Sb bond lengths. In the fifth Sb+1.27- site, Sb+1.27- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.27- atoms. There are one shorter (3.07 Å) and one longer (3.10 Å) Sb–Sb bond lengths. In the sixth Sb+1.27- site, Sb+1.27- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.27- atoms. In the seventh Sb+1.27- site, Sb+1.27- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Cu1+ atoms. In the eighth Sb+1.27- site, Sb+1.27- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Sb+1.27- atoms. There are one shorter (3.05 Å) and one longer (3.21 Å) Sb–Sb bond lengths. In the ninth Sb+1.27- site, Sb+1.27- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the tenth Sb+1.27- site, Sb+1.27- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Sb+1.27- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Sb8 by Materials Project

Cs5Sb8 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.86–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.77–4.30 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.93–4.39 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.80–4.24 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.86–4.32 Å. There are eight inequivalent Sb+0.62- sites. In the first Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to five Cs1+ and two Sb+0.62- atoms. There are one shorter (2.81 Å) and one longer (2.94 Å) Sb–Sb bond lengths. In the second Sb+0.62- site, Sb+0.62- is bonded in a 8-coordinate geometry to six Cs1+ and two Sb+0.62- atoms. The Sb–Sb bond length is 2.89 Å. In the third Sb+0.62- site, Sb+0.62- is bonded in a 8-coordinate geometry to six Cs1+ and two Sb+0.62- atoms. There are one shorter (2.86 Å) and one longer (2.89 Å) Sb–Sb bond lengths. In the fourth Sb+0.62- site, Sb+0.62- is bonded in a 6-coordinate geometry to three Cs1+ and three Sb+0.62- atoms. There are two shorter (2.84 Å) and one longer (2.99 Å) Sb–Sb bond lengths. In the fifth Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to five Cs1+ and two Sb+0.62- atoms. In the sixth Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to four Cs1+ and three Sb+0.62- atoms. In the seventh Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to five Cs1+ and two Sb+0.62- atoms. The Sb–Sb bond length is 2.86 Å. In the eighth Sb+0.62- site, Sb+0.62- is bonded in a 6-coordinate geometry to three Cs1+ and three Sb+0.62- atoms. The Sb–Sb bond length is 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6MnSb15 by Materials Project

La6MnSb15 crystallizes in the monoclinic Cm 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+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.29–3.53 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.28–3.52 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to ten Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.81 Å. Mn2+ is bonded in a 6-coordinate geometry to six Sb+1.33- atoms. There are a spread of Mn–Sb bond distances ranging from 2.61–2.82 Å. There are ten inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a distorted water-like geometry to two equivalent La3+, two equivalent Mn2+, and one Sb+1.33- atom. The Sb–Sb bond length is 3.10 Å. In the second Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to two equivalent La3+ and five Sb+1.33- atoms. All Sb–Sb bond lengths are 3.14 Å. In the third Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.33- atoms. There are two shorter (3.08 Å) and two longer (3.10 Å) Sb–Sb bond lengths. In the fourth Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.33- atoms. Both Sb–Sb bond lengths are 3.00 Å. In the fifth Sb+1.33- site, Sb+1.33- is bonded in a 1-coordinate geometry to three La3+, one Mn2+, and two equivalent Sb+1.33- atoms. In the sixth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to three La3+ and four Sb+1.33- atoms. In the seventh Sb+1.33- site, Sb+1.33- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Mn2+ atoms. In the eighth Sb+1.33- site, Sb+1.33- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Sb+1.33- atoms. There are one shorter (3.00 Å) and one longer (3.06 Å) Sb–Sb bond lengths. In the ninth Sb+1.33- site, Sb+1.33- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the tenth Sb+1.33- site, Sb+1.33- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Sb+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co10SnSb30 by Materials Project

Co10SnSb30 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent SnSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.54 Å) and four longer (2.55 Å) Co–Sb bond lengths. In the second Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and a faceface with one SnSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are three shorter (2.54 Å) and three longer (2.55 Å) Co–Sb bond lengths. In the third Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.54 Å) and five longer (2.55 Å) Co–Sb bond lengths. In the fourth Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent SnSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.54 Å) and five longer (2.55 Å) Co–Sb bond lengths. In the fifth Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.54 Å) and four longer (2.55 Å) Co–Sb bond lengths. In the sixth Co2+ site, Co2+ is bonded to six equivalent Sb+0.80- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Co–Sb bond lengths are 2.55 Å. Sn4+ is bonded to twelve Sb+0.80- atoms to form SnSb12 cuboctahedra that share faces with eight CoSb6 octahedra. There are a spread of Sn–Sb bond distances ranging from 3.36–3.39 Å. There are sixteen inequivalent Sb+0.80- sites. In the first Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the second Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the third Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fourth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fifth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the sixth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the seventh Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the eighth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the ninth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the tenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom. In the eleventh Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the twelfth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the thirteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom. In the fourteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom. In the fifteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the sixteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6H3CCl13O10 by Materials Project

CH2Cl2Sb6HO10Cl11 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dichloromethane molecules and two Sb6HO10Cl11 clusters. In each Sb6HO10Cl11 cluster, there are six inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form a mixture of edge and corner-sharing SbCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Sb–O bond distances ranging from 2.03–2.13 Å. Both Sb–Cl bond lengths are 2.34 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form a mixture of edge and corner-sharing SbCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Sb–O bond distances ranging from 2.02–2.13 Å. Both Sb–Cl bond lengths are 2.34 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form distorted SbCl2O4 octahedra that share corners with two SbCl2O4 octahedra and edges with two SbClO5 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Sb–O bond distances ranging from 1.96–2.45 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Sb–Cl bond lengths. In the fourth Sb+4.33+ site, Sb+4.33+ is bonded to five O2- and one Cl1- atom to form a mixture of edge and corner-sharing SbClO5 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.18 Å. The Sb–Cl bond length is 2.34 Å. In the fifth Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form distorted SbCl2O4 octahedra that share corners with two SbCl2O4 octahedra and edges with two SbClO5 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Sb–O bond distances ranging from 1.96–2.42 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Sb–Cl bond lengths. In the sixth Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form a mixture of distorted edge and corner-sharing SbCl2O4 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 1.97–2.22 Å. Both Sb–Cl bond lengths are 2.33 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb+4.33+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom.

36 MATERIALS SCIENCE↗