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DOE OSTI2020

Materials Data on Sb2Pd5 by Materials Project

Pd5Sb2 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to two Pd and five Sb atoms. There are one shorter (2.90 Å) and one longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–Sb bond distances ranging from 2.65–3.06 Å. In the second 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 2.91–3.15 Å. There are a spread of Pd–Sb bond distances ranging from 2.68–2.91 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Sb atoms. There are three shorter (2.78 Å) and one longer (2.85 Å) Pd–Sb bond lengths. In the fourth Pd site, Pd is bonded in a 3-coordinate geometry to four Pd and three Sb atoms. The Pd–Pd bond length is 3.13 Å. All Pd–Sb bond lengths are 2.72 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to four Pd and four Sb atoms. The Pd–Pd bond length is 2.95 Å. There are a spread of Pd–Sb bond distances ranging from 2.64–2.76 Å. In the sixth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are three shorter (2.76 Å) and one longer (2.86 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms. In the third Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXeOF9 by Materials Project

XeSbOF9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two XeSbOF9 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded to one O and five F atoms to form distorted XeOF5 octahedra that share corners with two SbF6 octahedra. The corner-sharing octahedra tilt angles range from 27–37°. The Xe–O bond length is 1.82 Å. There are a spread of Xe–F bond distances ranging from 1.99–2.53 Å. In the second Xe site, Xe is bonded in a 6-coordinate geometry to one O and five F atoms. The Xe–O bond length is 1.82 Å. There are a spread of Xe–F bond distances ranging from 1.99–2.56 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one XeOF5 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one XeOF5 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. There are eighteen inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe atom. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Xe and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Sb2S by Materials Project

Li7Sb2S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.92–3.31 Å. The Li–S bond length is 2.41 Å. In the second Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.82–2.96 Å. The Li–S bond length is 2.44 Å. In the third Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.88 Å) and one longer (2.92 Å) Li–Sb bond lengths. The Li–S bond length is 2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to two Sb+2.50- and one S2- atom. Both Li–Sb bond lengths are 2.80 Å. The Li–S bond length is 2.44 Å. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.81–2.89 Å. The Li–S bond length is 2.43 Å. In the sixth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.81 Å) and one longer (2.88 Å) Li–Sb bond lengths. The Li–S bond length is 2.42 Å. In the seventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.87–3.26 Å. The Li–S bond length is 2.40 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. S2- is bonded in a distorted pentagonal bipyramidal geometry to seven Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Sn3(SbO8)2 by Materials Project

Li4V3Sn3(SbO8)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four SnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.04 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four VO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 2.03–2.16 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of V–O bond distances ranging from 2.03–2.16 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of V–O bond distances ranging from 1.91–2.07 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sn–O bond distances ranging from 2.09–2.15 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 2.09–2.14 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Sn–O bond distances ranging from 2.08–2.14 Å. There are two inequivalent Sb+0.50+ sites. In the first Sb+0.50+ site, Sb+0.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Sb–O bond distances ranging from 2.20–2.42 Å. In the second Sb+0.50+ site, Sb+0.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sb–O bond distances ranging from 2.27–2.36 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the second O2- site, O2- is bonded to one Li1+, two Sn4+, and one Sb+0.50+ atom to form distorted OLiSn2Sb tetrahedra that share corners with two equivalent OLiVSn2 tetrahedra and corners with two OLiV2Sb trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Sn4+ atoms to form distorted OLiVSn2 tetrahedra that share corners with two equivalent OLiSn2Sb tetrahedra, a cornercorner with one OLiV2Sb trigonal pyramid, and an edgeedge with one OLiVSnSb trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Sn4+ atom to form distorted OLiV2Sn tetrahedra that share a cornercorner with one OLiVSnSb trigonal pyramid and an edgeedge with one OLiV2Sb trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Sn4+, and one Sb+0.50+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two V5+, and one Sb+0.50+ atom to form distorted OLiV2Sb trigonal pyramids that share corners with two OLiSn2Sb tetrahedra and an edgeedge with one OLiV2Sn tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Sb+0.50+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom to form distorted OLiVSnSb trigonal pyramids that share corners with two OLiSn2Sb tetrahedra and an edgeedge with one OLiVSn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Fe2(SbO6)2 by Materials Project

Ca3Fe2(SbO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb tetrahedra. In the second O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of edge and corner-sharing OCa2FeSb tetrahedra. In the third O site, O is bonded in a T-shaped geometry to one Ca, one Fe, and one Sb atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one Sb atom. In the fifth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the sixth O site, O is bonded in a 5-coordinate geometry to three Ca, one Fe, and one Sb atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Sb atom. In the eighth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the ninth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Sb atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Ca, one Fe, and one Sb atom. In the twelfth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SnSb3 by Materials Project

K3SnSb3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Sb+2.33- atoms to form a mixture of distorted edge and corner-sharing KSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of K–Sb bond distances ranging from 3.66–3.98 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to five Sb+2.33- atoms. There are a spread of K–Sb bond distances ranging from 3.66–4.05 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.33- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.92 Å. Sn4+ is bonded in a distorted trigonal non-coplanar geometry to three Sb+2.33- atoms. There are two shorter (2.92 Å) and one longer (2.96 Å) Sn–Sb bond lengths. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to six K1+ and two equivalent Sb+2.33- atoms. Both Sb–Sb bond lengths are 2.90 Å. In the second Sb+2.33- site, Sb+2.33- is bonded in a 7-coordinate geometry to six K1+ and two equivalent Sn4+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 6-coordinate geometry to five K1+, one Sn4+, and two equivalent Sb+2.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4ClO6 by Materials Project

(Sb2O3)4Cl2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four hydrochloric acid molecules and two Sb2O3 ribbons oriented in the (0, 1, 0) direction. In each Sb2O3 ribbon, there are four inequivalent Sb+3.25+ sites. In the first 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 1.97–2.14 Å. In the second Sb+3.25+ site, Sb+3.25+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.19 Å. In the third 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 2.00–2.18 Å. In the fourth Sb+3.25+ site, Sb+3.25+ 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 1.98–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms. 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 distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Sb4Ir3 by Materials Project

La2Ir3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to eight Ir and nine Sb atoms. There are a spread of La–Ir bond distances ranging from 3.25–3.71 Å. There are a spread of La–Sb bond distances ranging from 3.37–3.90 Å. In the second La site, La is bonded in a 8-coordinate geometry to six Ir and nine Sb atoms. There are a spread of La–Ir bond distances ranging from 3.33–3.63 Å. There are a spread of La–Sb bond distances ranging from 3.30–3.83 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to five La and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.65–2.76 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four La and four Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.62–2.67 Å. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five La and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.61–2.70 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five La and three Ir atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to four La and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five La and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four La and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbS2O9 by Materials Project

(Sb(SO4)2)2O2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of eight water molecules and one Sb(SO4)2 sheet oriented in the (0, 1, 0) direction. In the Sb(SO4)2 sheet, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five O atoms to form distorted SbO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.06–2.51 Å. In the second Sb site, Sb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.31 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Sb and one S atom. In the second O site, O is bonded in a 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 S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Sb and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one S atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Sb and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Sb and one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Sb4Ir3 by Materials Project

Ce2Ir3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to eight Ir and nine Sb atoms. There are a spread of Ce–Ir bond distances ranging from 3.15–3.71 Å. There are a spread of Ce–Sb bond distances ranging from 3.34–3.83 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Ir and nine Sb atoms. There are a spread of Ce–Ir bond distances ranging from 3.25–3.61 Å. There are a spread of Ce–Sb bond distances ranging from 3.23–3.82 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 7-coordinate geometry to five Ce and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.64–2.71 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four Ce, two equivalent Ir, and four Sb atoms. Both Ir–Ir bond lengths are 3.01 Å. There are a spread of Ir–Sb bond distances ranging from 2.62–2.67 Å. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five Ce and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.57–2.67 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five Ce and three Ir atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to four Ce and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five Ce and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four Ce and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgSb2F13 by Materials Project

HgSb2F13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Hg–F bond distances ranging from 2.40–2.50 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.96 Å. There are thirteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Hg atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to one Hg and one Sb atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to one Hg and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Sb4Rh3 by Materials Project

Ce2Rh3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to six Rh and nine Sb atoms. There are a spread of Ce–Rh bond distances ranging from 3.28–3.57 Å. There are a spread of Ce–Sb bond distances ranging from 3.24–3.78 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight Rh and nine Sb atoms. There are a spread of Ce–Rh bond distances ranging from 3.19–3.72 Å. There are a spread of Ce–Sb bond distances ranging from 3.33–3.81 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Ce and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.61–2.65 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to five Ce and five Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.62–2.70 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five Ce and five Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.57–2.66 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four Ce and four Rh atoms. In the second Sb site, Sb is bonded in a 3-coordinate geometry to five Ce and three Rh atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to four Ce and three Rh atoms. In the fourth Sb site, Sb is bonded in a 6-coordinate geometry to five Ce and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Fe2Sb3 by Materials Project

Mn4Fe2Sb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four Mn, four equivalent Fe, and four Sb atoms to form distorted MnMn4Fe4Sb4 cuboctahedra that share corners with four equivalent MnMn4Fe4Sb4 cuboctahedra, faces with four equivalent MnMn4Fe4Sb4 cuboctahedra, and faces with four equivalent FeMn8Sb4 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) Mn–Mn bond lengths. All Mn–Fe bond lengths are 2.81 Å. All Mn–Sb bond lengths are 2.69 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to four equivalent Fe and five Sb atoms. All Mn–Fe bond lengths are 2.56 Å. There are four shorter (2.81 Å) and one longer (2.82 Å) Mn–Sb bond lengths. In the third Mn site, Mn is bonded in a 9-coordinate geometry to two equivalent Mn, two equivalent Fe, and five equivalent Sb atoms. Both Mn–Fe bond lengths are 2.67 Å. There are one shorter (2.73 Å) and four longer (2.81 Å) Mn–Sb bond lengths. In the fourth Mn site, Mn is bonded in a 9-coordinate geometry to two equivalent Mn, two equivalent Fe, and five Sb atoms. Both Mn–Fe bond lengths are 2.66 Å. There are one shorter (2.77 Å) and four longer (2.81 Å) Mn–Sb bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.61 Å. In the second Fe site, Fe is bonded to eight Mn and four Sb atoms to form FeMn8Sb4 cuboctahedra that share corners with four equivalent FeMn8Sb4 cuboctahedra, faces with four equivalent MnMn4Fe4Sb4 cuboctahedra, and faces with four equivalent FeMn8Sb4 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.69 Å) Fe–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to seven Mn and two equivalent Fe atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to seven Mn and two equivalent Fe atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to five Mn and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Sb4Ir3 by Materials Project

Pr2Ir3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to eight Ir and nine Sb atoms. There are a spread of Pr–Ir bond distances ranging from 3.23–3.69 Å. There are a spread of Pr–Sb bond distances ranging from 3.34–3.91 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to six Ir and nine Sb atoms. There are a spread of Pr–Ir bond distances ranging from 3.30–3.63 Å. There are a spread of Pr–Sb bond distances ranging from 3.28–3.86 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to five Pr and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.64–2.75 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four Pr, two equivalent Ir, and four Sb atoms. Both Ir–Ir bond lengths are 3.04 Å. There are one shorter (2.61 Å) and three longer (2.66 Å) Ir–Sb bond lengths. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five Pr and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.61–2.70 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five Pr and three Ir atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to four Pr and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five Pr and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four Pr and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgSb2Xe5F22 by Materials Project

Xe5HgSb2F22 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Xe5HgSb2F22 clusters. there are five inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.13 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.15 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.13 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.13 Å) Xe–F bond lengths. In the fifth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.11 Å) Xe–F bond lengths. Hg is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Hg–F bond distances ranging from 2.30–2.60 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.96 Å. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. There are twenty-two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Hg atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Xe and one Hg atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Hg atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a single-bond geometry to one Hg and one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a bent 120 degrees geometry to one Xe and one Hg atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Hg atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the twentieth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Sb4Ir3 by Materials Project

Nd2Ir3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to eight Ir and nine Sb atoms. There are a spread of Nd–Ir bond distances ranging from 3.23–3.69 Å. There are a spread of Nd–Sb bond distances ranging from 3.34–3.90 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to six Ir and nine Sb atoms. There are a spread of Nd–Ir bond distances ranging from 3.29–3.62 Å. There are a spread of Nd–Sb bond distances ranging from 3.27–3.85 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to five Nd and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.64–2.74 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four Nd, two equivalent Ir, and four Sb atoms. Both Ir–Ir bond lengths are 3.03 Å. There are one shorter (2.61 Å) and three longer (2.66 Å) Ir–Sb bond lengths. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five Nd and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.60–2.69 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five Nd and three Ir atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to four Nd and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five Nd and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four Nd and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(GaSb3)2 by Materials Project

Ca5Ga2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.67- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with nine CaSb6 octahedra, corners with four equivalent GaSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with two equivalent GaSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of Ca–Sb bond distances ranging from 3.26–3.50 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with six equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with eight equivalent GaSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two equivalent CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–52°. There are two shorter (3.19 Å) and four longer (3.20 Å) Ca–Sb bond lengths. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with seven equivalent CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with four equivalent GaSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.25 Å. Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with two equivalent GaSb4 tetrahedra, edges with four equivalent CaSb6 octahedra, and edges with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ga–Sb bond distances ranging from 2.72–2.85 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Ca2+, one Ga3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ga3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded to six Ca2+ and one Ga3+ atom to form a mixture of distorted face, edge, and corner-sharing SbCa6Ga pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb4C6(O3F11)2 by Materials Project

Fe(CO)6(Sb2F11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules, two iron molecules, and four Sb2F11 clusters. In each Sb2F11 cluster, there are two inequivalent Sb+1.75+ sites. In the first Sb+1.75+ site, Sb+1.75+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. In the second Sb+1.75+ site, Sb+1.75+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.11 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+1.75+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom.

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