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DOE OSTI2020

Materials Data on Ce4Zn3Sb8 by Materials Project

Ce4Zn3Sb8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.28 Å) and four longer (3.33 Å) Ce–Sb bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are a spread of Ce–Sb bond distances ranging from 3.26–3.31 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent Sb+2.25- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.85 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Sb+2.25- atoms to form corner-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.74 Å. There are four inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Zn2+ atoms. In the second Sb+2.25- site, Sb+2.25- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent Zn2+ atoms. In the third Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.16 Å. In the fourth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+2.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSb5Se5Cl4 by Materials Project

AlSb5Se5Cl4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AlSb5Se5Cl4 ribbon oriented in the (0, 1, 1) direction. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are five inequivalent Sb+2.20+ sites. In the first Sb+2.20+ site, Sb+2.20+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Sb–Se bond lengths. In the second Sb+2.20+ site, Sb+2.20+ is bonded in a distorted L-shaped geometry to two Se2- atoms. There are one shorter (2.62 Å) and one longer (2.73 Å) Sb–Se bond lengths. In the third Sb+2.20+ site, Sb+2.20+ is bonded in a 2-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.27 Å. In the fourth Sb+2.20+ site, Sb+2.20+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.58 Å) and one longer (2.68 Å) Sb–Se bond lengths. In the fifth Sb+2.20+ site, Sb+2.20+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.30 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to three Sb+2.20+ and one Cl1- atom. The Se–Cl bond length is 3.56 Å. In the second Se2- site, Se2- is bonded in a water-like geometry to two Sb+2.20+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to three Sb+2.20+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb+2.20+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Sb+2.20+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on La4Mn3Sb8 by Materials Project

La4Mn3Sb8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.43 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.40 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Sb+2.25- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.80 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Sb+2.25- atoms to form corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.63 Å. There are four inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.13 Å. In the second Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+2.25- atoms. In the third Sb+2.25- site, Sb+2.25- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Mn2+ atoms. In the fourth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Al4Sb9 by Materials Project

Ba7Al4Sb9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.89- atoms. There are a spread of Ba–Sb bond distances ranging from 3.51–3.94 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb+2.89- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with five equivalent BaSb7 pentagonal bipyramids, corners with five AlSb4 tetrahedra, edges with three equivalent BaSb7 pentagonal bipyramids, edges with two equivalent AlSb4 tetrahedra, faces with two equivalent BaSb7 pentagonal bipyramids, and a faceface with one AlSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.50–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb+2.89- atoms. There are one shorter (3.38 Å) and four longer (3.46 Å) Ba–Sb bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Sb+2.89- atoms to form AlSb4 tetrahedra that share corners with six equivalent BaSb7 pentagonal bipyramids, corners with three AlSb4 tetrahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. There are a spread of Al–Sb bond distances ranging from 2.66–2.75 Å. In the second Al3+ site, Al3+ is bonded to four Sb+2.89- atoms to form AlSb4 tetrahedra that share corners with four equivalent BaSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, edges with four equivalent BaSb7 pentagonal bipyramids, and an edgeedge with one AlSb4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.75 Å) Al–Sb bond lengths. There are five inequivalent Sb+2.89- sites. In the first Sb+2.89- site, Sb+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Al3+ atoms. In the second Sb+2.89- site, Sb+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Al3+ atoms. In the third Sb+2.89- site, Sb+2.89- is bonded in a 3-coordinate geometry to five Ba2+ and two equivalent Al3+ atoms. In the fourth Sb+2.89- site, Sb+2.89- is bonded in a 7-coordinate geometry to five Ba2+ and two Al3+ atoms. In the fifth Sb+2.89- site, Sb+2.89- is bonded in a 7-coordinate geometry to six Ba2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sb4BrO6 by Materials Project

Sb4O6Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sb+3.25+ sites. In the first Sb+3.25+ site, Sb+3.25+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.02–2.20 Å. In the second Sb+3.25+ site, Sb+3.25+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two equivalent Br1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.20 Å. Both Sb–Br bond lengths are 3.41 Å. In the third Sb+3.25+ site, Sb+3.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.16 Å. In the fourth Sb+3.25+ site, Sb+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ and one Br1- atom. The O–Br bond length is 3.54 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and two equivalent Br1- atoms. There are one shorter (3.45 Å) and one longer (3.63 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and one Br1- atom. The O–Br bond length is 3.44 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. Br1- is bonded in a 4-coordinate geometry to two equivalent Sb+3.25+ and four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2(CdSb)3 by Materials Project

Tl2(CdSb)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.89–3.23 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent Tl1+ and four Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing CdTl2Sb4 tetrahedra. Both Cd–Tl bond lengths are 3.36 Å. There are a spread of Cd–Sb bond distances ranging from 2.91–3.00 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.91–3.02 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to two equivalent Cd2+, two equivalent Tl1+, and two equivalent Sb+2.67- atoms. Both Tl–Tl bond lengths are 3.73 Å. Both Tl–Sb bond lengths are 3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Sb+2.67- atoms. There are two shorter (3.43 Å) and one longer (3.51 Å) Tl–Sb bond lengths. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to four Cd2+ and three Tl1+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to five Cd2+ and two equivalent Tl1+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to three Cd2+ and one Sb+2.67- atom. The Sb–Sb bond length is 2.87 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2Sb4Pd3 by Materials Project

Ca2Pd3Sb4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.41 Å) and four longer (3.70 Å) Ca–Sb bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.28 Å) and four longer (3.48 Å) Ca–Sb bond lengths. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Sb+2.50- atoms. There are one shorter (2.61 Å) and four longer (2.72 Å) Pd–Sb bond lengths. In the second Pd2+ site, Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.69 Å. In the third Pd2+ site, Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sb+2.50- atoms. All Pd–Sb bond lengths are 2.75 Å. There are three inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to four Ca2+, two equivalent Pd2+, and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.19 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to four equivalent Ca2+ and five Pd2+ atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Cd2Sb5F by Materials Project

Ba5Cd2Sb5F crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.60- atoms to form BaSb6 octahedra that share edges with two equivalent BaSb6 octahedra and edges with four equivalent CdSb4 tetrahedra. There are two shorter (3.50 Å) and four longer (3.51 Å) Ba–Sb bond lengths. In the second Ba2+ site, Ba2+ is bonded in a bent 120 degrees geometry to six Sb+2.60- and two equivalent F1- atoms. There are four shorter (3.79 Å) and two longer (3.94 Å) Ba–Sb bond lengths. Both Ba–F bond lengths are 2.81 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six Sb+2.60- atoms. There are two shorter (3.54 Å) and four longer (3.60 Å) Ba–Sb bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to five Sb+2.60- and one F1- atom. There are a spread of Ba–Sb bond distances ranging from 3.50–3.59 Å. The Ba–F bond length is 2.71 Å. Cd2+ is bonded to four Sb+2.60- atoms to form CdSb4 tetrahedra that share corners with three equivalent CdSb4 tetrahedra and edges with two equivalent BaSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.96–3.11 Å. There are three inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Cd2+ atoms. In the second Sb+2.60- site, Sb+2.60- is bonded in a 7-coordinate geometry to five Ba2+ and two equivalent Cd2+ atoms. In the third Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one Sb+2.60- atom. The Sb–Sb bond length is 2.85 Å. F1- is bonded to four Ba2+ atoms to form corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Cd2Sb5F by Materials Project

Sr5Cd2Sb5F crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted bent 120 degrees geometry to six Sb+2.60- and two equivalent F1- atoms. There are two shorter (3.60 Å) and four longer (3.65 Å) Sr–Sb bond lengths. Both Sr–F bond lengths are 2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six Sb+2.60- atoms. There are two shorter (3.43 Å) and four longer (3.48 Å) Sr–Sb bond lengths. In the third Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to five Sb+2.60- and one F1- atom. There are a spread of Sr–Sb bond distances ranging from 3.34–3.45 Å. The Sr–F bond length is 2.54 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb+2.60- atoms to form SrSb6 octahedra that share edges with two equivalent SrSb6 octahedra and edges with four equivalent CdSb4 tetrahedra. There are four shorter (3.33 Å) and two longer (3.36 Å) Sr–Sb bond lengths. Cd2+ is bonded to four Sb+2.60- atoms to form CdSb4 tetrahedra that share corners with three equivalent CdSb4 tetrahedra and edges with two equivalent SrSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.90–3.01 Å. There are three inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six Sr2+ and two equivalent Cd2+ atoms. In the second Sb+2.60- site, Sb+2.60- is bonded in a 7-coordinate geometry to five Sr2+ and two equivalent Cd2+ atoms. In the third Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six Sr2+, one Cd2+, and one Sb+2.60- atom. The Sb–Sb bond length is 2.86 Å. F1- is bonded to four Sr2+ atoms to form corner-sharing FSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSb4S7O by Materials Project

RbSb4S7O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two RbSb4S7O sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 6-coordinate geometry to five S+1.86- and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.51–3.63 Å. The Rb–O bond length is 3.31 Å. There are four inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded in a 4-coordinate geometry to four S+1.86- atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.14 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a distorted see-saw-like geometry to four S+1.86- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.15 Å. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a 3-coordinate geometry to three S+1.86- atoms. There are two shorter (2.44 Å) and one longer (2.75 Å) Sb–S bond lengths. In the fourth Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S+1.86- atoms. There are one shorter (2.43 Å) and two longer (2.52 Å) Sb–S bond lengths. There are seven inequivalent S+1.86- sites. In the first S+1.86- site, S+1.86- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb+3.50+ atoms. In the second S+1.86- site, S+1.86- is bonded in a 4-coordinate geometry to one Rb1+, two Sb+3.50+, and one O2- atom. The S–O bond length is 3.17 Å. In the third S+1.86- site, S+1.86- is bonded in a 3-coordinate geometry to one Rb1+ and two Sb+3.50+ atoms. In the fourth S+1.86- site, S+1.86- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb+3.50+ atoms. In the fifth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to one Sb+3.50+ and one O2- atom. The S–O bond length is 1.52 Å. In the sixth S+1.86- site, S+1.86- is bonded in a 4-coordinate geometry to one Rb1+, two Sb+3.50+, and one O2- atom. The S–O bond length is 3.20 Å. In the seventh S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to three Sb+3.50+ atoms. O2- is bonded in a distorted single-bond geometry to one Rb1+ and three S+1.86- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sb4S7O by Materials Project

K2Sb4S7O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.71 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with two equivalent SbS5 square pyramids, an edgeedge with one KS6 octahedra, and edges with two equivalent SbS5 square pyramids. There are a spread of K–S bond distances ranging from 3.15–3.29 Å. There are four inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent KS6 octahedra, edges with two equivalent KS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 24–89°. There are a spread of Sb–S bond distances ranging from 2.45–3.10 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.16 Å. In the third Sb+3.50+ site, Sb+3.50+ 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 2.46–2.92 Å. In the fourth Sb+3.50+ site, Sb+3.50+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.84 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Sb+3.50+, and one O2- atom. The S–O bond length is 3.10 Å. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three K1+, two Sb+3.50+, and two equivalent O2- atoms. There are one shorter (3.21 Å) and one longer (3.24 Å) S–O bond lengths. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Sb+3.50+ atoms. In the fourth S2- site, S2- is bonded to two equivalent K1+ and two Sb+3.50+ atoms to form SK2Sb2 trigonal pyramids that share a cornercorner with one SK2Sb3 square pyramid, edges with two equivalent SK2Sb3 square pyramids, and an edgeedge with one SK2Sb2 trigonal pyramid. In the fifth S2- site, S2- is bonded in a distorted see-saw-like geometry to two K1+ and two Sb+3.50+ atoms. In the sixth S2- site, S2- is bonded to two K1+ and three Sb+3.50+ atoms to form distorted SK2Sb3 square pyramids that share a cornercorner with one SK2Sb2 trigonal pyramid, an edgeedge with one SK2Sb3 square pyramid, and edges with two equivalent SK2Sb2 trigonal pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sb+3.50+ atoms. O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and three S2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PrNdSb4 by Materials Project

NdPrSb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Nd–Sb bond distances ranging from 3.22–3.49 Å. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Pr–Sb bond distances ranging from 3.23–3.48 Å. There are three inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to two equivalent Nd3+, two equivalent Pr3+, and four equivalent Sb+1.50- atoms. There are a spread of Sb–Sb bond distances ranging from 3.09–3.18 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.85 Å. In the third Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3NF10 by Materials Project

Sb3NF10 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb3NF10 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to five F1- atoms to form distorted corner-sharing SbF5 square pyramids. There are a spread of Sb–F bond distances ranging from 1.91–2.48 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.26 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to five F1- atoms to form corner-sharing SbF5 square pyramids. There are a spread of Sb–F bond distances ranging from 1.91–2.29 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of N–F bond distances ranging from 2.74–2.92 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sb+4.33+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sb+4.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.33+ and one N3- atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.33+ and one N3- atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+4.33+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.33+ and two equivalent N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sb8S13O2 by Materials Project

Na2Sb8S13O2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Na2Sb8S13O2 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a 2-coordinate geometry to four S2- and two O2- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.34 Å. There are one shorter (2.32 Å) and one longer (2.41 Å) Na–O bond lengths. There are four inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.53 Å) Sb–S bond lengths. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.50 Å. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.53 Å. In the fourth Sb+3.50+ site, Sb+3.50+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.53 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sb+3.50+ and two O2- atoms. There are one shorter (3.16 Å) and one longer (3.55 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Sb+3.50+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to two Sb+3.50+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Na1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Sb5Pd6 by Materials Project

Nd3Pd6Sb5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Nd–Pd bond distances ranging from 3.36–3.69 Å. There are two shorter (3.32 Å) and four longer (3.33 Å) Nd–Sb bond lengths. In the second Nd site, Nd is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Nd–Pd bond distances ranging from 3.28–3.62 Å. There are four shorter (3.32 Å) and two longer (3.37 Å) Nd–Sb bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four Nd, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.13 Å. There are two shorter (2.70 Å) and two longer (2.73 Å) Pd–Sb bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Nd, four equivalent Pd, and four Sb atoms. There are two shorter (2.72 Å) and two longer (2.74 Å) Pd–Sb bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Nd, one Pd, and four Sb atoms. The Pd–Pd bond length is 2.81 Å. There are a spread of Pd–Sb bond distances ranging from 2.65–2.72 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to four Nd, two equivalent Pd, and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.83 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to three Nd and five Pd atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four Nd and five Pd atoms. In the third Sb site, Sb is bonded in a 8-coordinate geometry to four equivalent Nd and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Sb5Pd6 by Materials Project

Pr3Pd6Sb5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Pr–Pd bond distances ranging from 3.37–3.70 Å. There are two shorter (3.33 Å) and four longer (3.35 Å) Pr–Sb bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Pr–Pd bond distances ranging from 3.30–3.63 Å. There are a spread of Pr–Sb bond distances ranging from 3.33–3.38 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four Pr, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.14 Å. There are a spread of Pd–Sb bond distances ranging from 2.70–2.74 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Pr, four equivalent Pd, and four Sb atoms. There are two shorter (2.72 Å) and two longer (2.74 Å) Pd–Sb bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Pr, one Pd, and four Sb atoms. The Pd–Pd bond length is 2.80 Å. There are a spread of Pd–Sb bond distances ranging from 2.65–2.73 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to four Pr, two equivalent Pd, and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.84 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to three Pr and five Pd atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four Pr and five Pd atoms. In the third Sb site, Sb is bonded in a 8-coordinate geometry to four equivalent Pr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca14AlSb11 by Materials Project

Ca14AlSb11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.82- atoms. There are a spread of Ca–Sb bond distances ranging from 3.18–3.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.82- atoms. There are a spread of Ca–Sb bond distances ranging from 3.19–3.75 Å. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.82- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent AlSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ca–Sb bond distances ranging from 3.14–3.41 Å. In the fourth Ca2+ site, Ca2+ is bonded to six Sb+2.82- atoms to form CaSb6 octahedra that share corners with four CaSb6 octahedra, corners with two equivalent AlSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.27 Å. Al3+ is bonded to four equivalent Sb+2.82- atoms to form AlSb4 tetrahedra that share corners with twelve CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. All Al–Sb bond lengths are 2.74 Å. There are four inequivalent Sb+2.82- sites. In the first Sb+2.82- site, Sb+2.82- is bonded in a 10-coordinate geometry to eight Ca2+ atoms. In the second Sb+2.82- site, Sb+2.82- is bonded in a 7-coordinate geometry to seven Ca2+ and one Al3+ atom. In the third Sb+2.82- site, Sb+2.82- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the fourth Sb+2.82- site, Sb+2.82- is bonded in a 8-coordinate geometry to eight Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca14MnSb11 by Materials Project

Ca14MnSb11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.73- atoms to form CaSb6 octahedra that share corners with four CaSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ca–Sb bond distances ranging from 3.22–3.28 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.73- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ca–Sb bond distances ranging from 3.16–3.38 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Ca–Sb bond distances ranging from 3.19–3.77 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Ca–Sb bond distances ranging from 3.17–3.79 Å. Mn2+ is bonded to four equivalent Sb+2.73- atoms to form MnSb4 tetrahedra that share corners with twelve CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. All Mn–Sb bond lengths are 2.71 Å. There are four inequivalent Sb+2.73- sites. In the first Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn2+ atom. In the second Sb+2.73- site, Sb+2.73- is bonded in a 10-coordinate geometry to eight Ca2+ atoms. In the third Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the fourth Sb+2.73- site, Sb+2.73- is bonded in a 8-coordinate geometry to eight Ca2+ atoms.

36 MATERIALS SCIENCE↗