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DOE OSTI2020

Materials Data on Sb3Pb by Materials Project

PbSb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb2+ is bonded to twelve equivalent Sb+0.67- atoms to form a mixture of face and corner-sharing PbSb12 cuboctahedra. There are six shorter (3.39 Å) and six longer (3.55 Å) Pb–Sb bond lengths. Sb+0.67- is bonded in a 12-coordinate geometry to four equivalent Pb2+ and eight equivalent Sb+0.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.28–3.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3Cl11F4 by Materials Project

Sb3Cl11F4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Sb3Cl11F4 clusters. there are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing SbCl4F2 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Sb–Cl bond lengths are 2.33 Å. Both Sb–F bond lengths are 2.16 Å. In the second Sb5+ site, Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 22°. There are one shorter (2.32 Å) and two longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.90–2.12 Å. In the third Sb5+ site, Sb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing SbCl4F2 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Sb–Cl bond lengths are 2.33 Å. There are one shorter (2.16 Å) and one longer (2.18 Å) Sb–F bond lengths. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Sb by Materials Project

Cs2Sb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to five Cs1+ and six Sb2- atoms. There are a spread of Cs–Cs bond distances ranging from 3.82–4.28 Å. There are a spread of Cs–Sb bond distances ranging from 3.97–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent Cs1+ and six Sb2- atoms. There are a spread of Cs–Sb bond distances ranging from 3.94–4.29 Å. In the third Cs1+ site, Cs1+ is bonded to four Sb2- atoms to form a mixture of distorted edge and corner-sharing CsSb4 tetrahedra. There are a spread of Cs–Sb bond distances ranging from 3.71–4.05 Å. In the fourth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three equivalent Sb2- atoms. There are one shorter (3.98 Å) and two longer (4.17 Å) Cs–Sb bond lengths. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 11-coordinate geometry to ten Cs1+ and one Sb2- atom. The Sb–Sb bond length is 2.97 Å. In the second Sb2- site, Sb2- is bonded in a 10-coordinate geometry to nine Cs1+ and one Sb2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3(SbTe3)2 by Materials Project

Ge3Sb2Te6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with four equivalent GeTe6 octahedra, edges with five GeTe6 octahedra, and edges with five equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ge–Te bond distances ranging from 2.92–3.09 Å. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four equivalent SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ge–Te bond distances ranging from 2.97–3.05 Å. Sb is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four equivalent SbTe6 octahedra, edges with two equivalent SbTe6 octahedra, and edges with seven GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sb–Te bond distances ranging from 3.01–3.09 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ge4+ and one Sb atom to form TeGe4Sb square pyramids that share corners with five TeGe4Sb square pyramids, edges with three equivalent TeGe4Sb2 octahedra, and edges with five TeGe4Sb square pyramids. In the second Te2- site, Te2- is bonded to four Ge4+ and two equivalent Sb atoms to form TeGe4Sb2 octahedra that share corners with two equivalent TeGe4Sb2 octahedra, corners with four equivalent TeGe2Sb3 square pyramids, and edges with ten TeGe4Sb square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to two Ge4+ and three equivalent Sb atoms to form TeGe2Sb3 square pyramids that share corners with two equivalent TeGe4Sb2 octahedra, corners with five TeGe4Sb square pyramids, edges with two equivalent TeGe4Sb2 octahedra, and edges with five TeGe4Sb square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth Te2- site, Te2- is bonded in a square co-planar geometry to two equivalent Ge4+ and two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSnSb by Materials Project

LiSnSb crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two LiSnSb sheets oriented in the (0, 0, 1) direction. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of Li–Sb bond distances ranging from 2.79–2.82 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.80 Å) and two longer (2.82 Å) Li–Sb bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (3.00 Å) and two longer (3.01 Å) Li–Sb bond lengths. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are two shorter (3.07 Å) and one longer (3.18 Å) Sn–Sb bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are two shorter (3.06 Å) and one longer (3.17 Å) Sn–Sb bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Sb3- atoms. All Sn–Sb bond lengths are 2.97 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Li1+ and three Sn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Li1+ and three Sn2+ atoms. In the third Sb3- site, Sb3- is bonded in a distorted trigonal planar geometry to three Li1+ and three Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2YSbO7 by Materials Project

K2YSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of K–O bond distances ranging from 2.67–3.08 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent YO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.79 Å) and four longer (3.17 Å) K–O bond lengths. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Y–O bond distances ranging from 2.24–2.28 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent YO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.97 Å) and four longer (2.00 Å) Sb–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Y, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Y, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Y atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb5O7F by Materials Project

Sb5O7F crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Sb5O7F ribbons oriented in the (0, 1, 0) direction. there are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.18 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.21 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted pentagonal planar geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.10–2.21 Å. The Sb–F bond length is 2.12 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.25 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. F1- is bonded in a distorted single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSnSb by Materials Project

NbSnSb is Khatyrkite-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Nb is bonded in a 10-coordinate geometry to two equivalent Nb, four equivalent Sn, and four equivalent Sb atoms. Both Nb–Nb bond lengths are 2.87 Å. All Nb–Sn bond lengths are 3.00 Å. All Nb–Sb bond lengths are 2.94 Å. Sn is bonded in a 5-coordinate geometry to four equivalent Nb and one Sn atom. The Sn–Sn bond length is 2.92 Å. Sb is bonded in a 4-coordinate geometry to four equivalent Nb and one Sb atom. The Sb–Sb bond length is 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPb3 by Materials Project

Pb3Sb is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded to twelve Pb atoms to form PbPb12 cuboctahedra that share corners with six equivalent PbPb12 cuboctahedra, corners with twelve equivalent SbSb6Pb6 cuboctahedra, edges with eighteen PbPb12 cuboctahedra, faces with two equivalent SbSb6Pb6 cuboctahedra, and faces with eighteen PbPb12 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.59 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded to nine Pb and three equivalent Sb atoms to form distorted PbSb3Pb9 cuboctahedra that share corners with eighteen equivalent PbSb3Pb9 cuboctahedra, edges with six equivalent SbSb6Pb6 cuboctahedra, edges with twelve PbPb12 cuboctahedra, faces with six equivalent SbSb6Pb6 cuboctahedra, and faces with fourteen PbPb12 cuboctahedra. All Pb–Pb bond lengths are 3.46 Å. All Pb–Sb bond lengths are 3.51 Å. Sb is bonded to six equivalent Pb and six equivalent Sb atoms to form distorted SbSb6Pb6 cuboctahedra that share corners with six equivalent SbSb6Pb6 cuboctahedra, corners with twelve equivalent PbPb12 cuboctahedra, edges with six equivalent SbSb6Pb6 cuboctahedra, edges with twelve equivalent PbSb3Pb9 cuboctahedra, faces with six equivalent SbSb6Pb6 cuboctahedra, and faces with fourteen PbPb12 cuboctahedra. All Sb–Sb bond lengths are 3.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuSn3Sb4 by Materials Project

EuSn3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are a spread of Eu–Sb bond distances ranging from 3.32–3.65 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded in a distorted T-shaped geometry to three Sb3- atoms. There are two shorter (2.98 Å) and one longer (2.99 Å) Sn–Sb bond lengths. In the second Sn+3.33+ site, Sn+3.33+ is bonded in a distorted T-shaped geometry to three Sb3- atoms. There are two shorter (2.98 Å) and one longer (2.99 Å) Sn–Sb bond lengths. In the third Sn+3.33+ site, Sn+3.33+ is bonded to four Sb3- atoms to form corner-sharing SnSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.85–2.88 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to two equivalent Eu2+ and three Sn+3.33+ atoms to form distorted SbEu2Sn3 trigonal bipyramids that share corners with three equivalent SbEu2Sn3 trigonal bipyramids, corners with two equivalent SbEuSn3 trigonal pyramids, edges with three SbEu2Sn3 trigonal bipyramids, and edges with two equivalent SbEuSn3 trigonal pyramids. In the second Sb3- site, Sb3- is bonded to two equivalent Eu2+ and three Sn+3.33+ atoms to form distorted SbEu2Sn3 trigonal bipyramids that share corners with three equivalent SbEu2Sn3 trigonal bipyramids, corners with four equivalent SbEuSn3 trigonal pyramids, and edges with three SbEu2Sn3 trigonal bipyramids. In the third Sb3- site, Sb3- is bonded to one Eu2+ and three Sn+3.33+ atoms to form SbEuSn3 trigonal pyramids that share corners with six SbEu2Sn3 trigonal bipyramids, corners with two equivalent SbEuSn3 trigonal pyramids, and edges with two equivalent SbEu2Sn3 trigonal bipyramids. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three equivalent Eu2+, one Sn+3.33+, and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Sb5(IO3)3 by Materials Project

Mn3Sb5(O3I)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mn3Sb5(O3I)3 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to three O2- and two I1- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.18 Å. There are one shorter (2.90 Å) and one longer (3.04 Å) Mn–I bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to five O2- and one I1- atom. There are a spread of Mn–O bond distances ranging from 2.12–2.68 Å. The Mn–I bond length is 3.21 Å. In the third Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- and one I1- atom. There are a spread of Mn–O bond distances ranging from 2.09–2.45 Å. The Mn–I bond length is 3.08 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 1.98–2.11 Å. The Sb–I bond length is 3.22 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.69 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.09 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.25 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.02 Å) Sb–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+ and three Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded to three Mn2+ and one Sb3+ atom to form a mixture of edge and corner-sharing OMn3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent Sb3+ atoms. In the seventh O2- site, O2- is bonded to three Mn2+ and one Sb3+ atom to form a mixture of edge and corner-sharing OMn3Sb tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Mn2+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Mn2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Mn2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Sb6S11 by Materials Project

Cd2Sb6S11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five S2- atoms to form distorted CdS5 square pyramids that share corners with five SbS5 square pyramids, an edgeedge with one SbS5 square pyramid, and edges with two equivalent CdS5 square pyramids. There are a spread of Cd–S bond distances ranging from 2.50–2.98 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 tetrahedra that share corners with two equivalent SbS5 square pyramids and corners with two equivalent CdS4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.64 Å) Cd–S bond lengths. There are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one CdS5 square pyramid and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–3.11 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.53–3.22 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.62–2.97 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sb–S bond distances ranging from 2.60–3.19 Å. In the fifth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent CdS5 square pyramids and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.51–2.82 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent CdS5 square pyramids, corners with two equivalent CdS4 tetrahedra, an edgeedge with one CdS5 square pyramid, and edges with two equivalent SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.64–2.94 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cd2+ and two equivalent Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Cd2+ and three Sb3+ atoms to form distorted SCd2Sb3 trigonal bipyramids that share corners with two equivalent SCdSb3 tetrahedra and edges with two equivalent SCd2Sb3 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the seventh S2- site, S2- is bonded to one Cd2+ and three Sb3+ atoms to form distorted SCdSb3 tetrahedra that share corners with two equivalent SCdSb3 tetrahedra and corners with two equivalent SCd2Sb3 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Cd2+ and three Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Sb3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to five Sb3+ atoms. In the eleventh S2- site, S2- is bonded to one Cd2+ and three Sb3+ atoms to form distorted corner-sharing SCdSb3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5MnSb4 by Materials Project

Mg5MnSb4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Sb3- atoms to form MgSb6 octahedra that share corners with three equivalent MnSb4 tetrahedra, corners with nine MgSb4 tetrahedra, edges with six equivalent MgSb6 octahedra, and edges with six MgSb4 tetrahedra. There are three shorter (3.10 Å) and three longer (3.12 Å) Mg–Sb bond lengths. In the second Mg2+ site, Mg2+ is bonded to six Sb3- atoms to form MgSb6 octahedra that share corners with three equivalent MnSb4 tetrahedra, corners with nine MgSb4 tetrahedra, edges with six equivalent MgSb6 octahedra, edges with three equivalent MgSb4 tetrahedra, and edges with three equivalent MnSb4 tetrahedra. There are three shorter (3.10 Å) and three longer (3.12 Å) Mg–Sb bond lengths. In the third Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with six MgSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–58°. There are three shorter (2.84 Å) and one longer (2.95 Å) Mg–Sb bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with six MgSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are three shorter (2.83 Å) and one longer (2.87 Å) Mg–Sb bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with six MgSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–58°. There are three shorter (2.84 Å) and one longer (2.95 Å) Mg–Sb bond lengths. Mn2+ is bonded to four Sb3- atoms to form MnSb4 tetrahedra that share corners with six MgSb6 octahedra, corners with six equivalent MnSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are three shorter (2.83 Å) and one longer (2.88 Å) Mn–Sb bond lengths. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Mg2+ and one Mn2+ atom to form distorted SbMg6Mn pentagonal bipyramids that share corners with three equivalent SbMg7 pentagonal bipyramids and edges with twelve SbMg4Mn3 pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded to seven Mg2+ atoms to form a mixture of distorted corner and edge-sharing SbMg7 pentagonal bipyramids. In the third Sb3- site, Sb3- is bonded to four Mg2+ and three equivalent Mn2+ atoms to form distorted SbMg4Mn3 pentagonal bipyramids that share corners with three equivalent SbMg7 pentagonal bipyramids and edges with twelve SbMg4Mn3 pentagonal bipyramids. In the fourth Sb3- site, Sb3- is bonded to seven Mg2+ atoms to form distorted SbMg7 pentagonal bipyramids that share corners with three equivalent SbMg6Mn pentagonal bipyramids and edges with twelve SbMg7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La14Sb8CO7 by Materials Project

La14CSb8O7 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted single-bond geometry to one C4- and five Sb3- atoms. The La–C bond length is 2.37 Å. There are four shorter (3.31 Å) and one longer (3.64 Å) La–Sb bond lengths. In the second La3+ site, La3+ is bonded in a single-bond geometry to five Sb3- and one O2- atom. There are four shorter (3.35 Å) and one longer (3.41 Å) La–Sb bond lengths. The La–O bond length is 2.22 Å. In the third La3+ site, La3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are three shorter (3.33 Å) and two longer (3.34 Å) La–Sb bond lengths. The La–O bond length is 2.32 Å. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to three Sb3- and four O2- atoms. There are one shorter (3.46 Å) and two longer (3.67 Å) La–Sb bond lengths. There are a spread of La–O bond distances ranging from 2.27–2.53 Å. In the fifth La3+ site, La3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of La–Sb bond distances ranging from 3.33–3.36 Å. The La–O bond length is 2.33 Å. In the sixth La3+ site, La3+ is bonded in a 4-coordinate geometry to one C4-, three Sb3-, and three O2- atoms. The La–C bond length is 2.66 Å. There are a spread of La–Sb bond distances ranging from 3.51–3.94 Å. There are a spread of La–O bond distances ranging from 2.39–2.49 Å. C4- is bonded to five La3+ atoms to form distorted CLa5 trigonal bipyramids that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven La3+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to eight La3+ atoms. In the third Sb3- site, Sb3- is bonded to five La3+ atoms to form distorted SbLa5 square pyramids that share corners with four equivalent SbLa7 pentagonal bipyramids, corners with four equivalent OLa4 tetrahedra, and a cornercorner with one CLa5 trigonal bipyramid. In the fourth Sb3- site, Sb3- is bonded to seven La3+ atoms to form distorted SbLa7 pentagonal bipyramids that share corners with four equivalent SbLa5 square pyramids, corners with two equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa7 pentagonal bipyramid, corners with two equivalent OLa4 tetrahedra, corners with two equivalent CLa5 trigonal bipyramids, and edges with two equivalent OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa5 square pyramid, corners with four OLa4 tetrahedra, an edgeedge with one SbLa7 pentagonal bipyramid, an edgeedge with one OLa4 tetrahedra, and an edgeedge with one CLa5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbSO6 by Materials Project

SbSO6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two SbSO6 ribbons oriented in the (1, 0, 1) direction. Sb is bonded to five O atoms to form SbO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.92–2.09 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one S atom. In the third O site, O is bonded in a single-bond geometry to one Sb atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2YbSbO7 by Materials Project

K2YbSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of K–O bond distances ranging from 2.62–3.12 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent YbO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of K–O bond distances ranging from 2.80–3.13 Å. Yb is bonded to six O atoms to form YbO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Yb–O bond distances ranging from 2.24–2.32 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent YbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Sb–O bond distances ranging from 1.98–2.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Yb, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Yb, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Yb atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Cu3Sb4 by Materials Project

Ce2Cu3Sb4 crystallizes in the tetragonal P4mm 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 Sb3- atoms. There are four shorter (3.30 Å) and four longer (3.35 Å) Ce–Sb bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.40 Å) and four longer (3.47 Å) Ce–Sb bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing CuSb4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.71 Å) Cu–Sb bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.48 Å) and four longer (2.63 Å) Cu–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to four Ce3+, two equivalent Cu2+, and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.18 Å. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Cu2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu6Sb6S17 by Materials Project

Eu6Sb6S14(S3) crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share a cornercorner with one SbS5 square pyramid and edges with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 3.00–3.12 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share a cornercorner with one SbS5 square pyramid and edges with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.96–3.25 Å. In the third Eu+2.67+ site, Eu+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.98–3.26 Å. In the fourth Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 3.03–3.41 Å. In the fifth Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 3.00–3.23 Å. In the sixth Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 3.01–3.22 Å. There are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.98 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.13 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.13 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two EuS7 pentagonal bipyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.12 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.28 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.55 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Eu+2.67+ and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Eu+2.67+ and two S2- atoms. The S–S bond length is 2.12 Å. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Eu+2.67+ and one S2- atom. In the fourth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with four SEu4Sb trigonal bipyramids, edges with three SEu4Sb trigonal bipyramids, and edges with two SEu2Sb2 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Eu+2.67+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Eu+2.67+ and three Sb3+ atoms. In the seventh S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with two equivalent SEu4Sb trigonal bipyramids, corners with two SEu2Sb2 trigonal pyramids, and edges with four SEu4Sb trigonal bipyramids. In the eighth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with four SEu4Sb trigonal bipyramids, corners with two SEu2Sb2 trigonal pyramids, and edges with three SEu4Sb trigonal bipyramids. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Eu+2.67+ and four Sb3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to one Eu+2.67+ and two Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Eu+2.67+ and one Sb3+ atom. In the twelfth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with four SEu4Sb trigonal bipyramids, edges with two SEu4Sb trigonal bipyramids, and edges with two SEu2Sb2 trigonal pyramids. In the thirteenth S2- site, S2- is bonded to two Eu+2.67+ and two Sb3+ atoms to form SEu2Sb2 trigonal pyramids that share corners with two SEu4Sb trigonal bipyramids, corners with two equivalent SEu2Sb2 trigonal pyramids, and edges with three SEu4Sb trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to two Eu+2.67+ and two Sb3+ atoms to form distorted SEu2Sb2 trigonal pyramids that share corners with two SEu4Sb trigonal bipyramids, corners with two equivalent SEu2Sb2 trigonal pyramids, and edges with three SEu4Sb trigonal bipyramids. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Eu+2.67+ and two Sb3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Eu+2.67+ and one Sb3+ atom. In the seventeenth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with two equivalent SEu4Sb trigonal bipyramids, edges with four SEu4Sb trigonal bipyramids, and edges with two SEu2Sb2 trigonal pyramids.

36 MATERIALS SCIENCE↗