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DOE OSTI2020

Materials Data on Li3Sb11S18 by Materials Project

Li3Sb11S18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share a cornercorner with one LiS6 octahedra, a cornercorner with one SbS6 octahedra, corners with four SbS5 square pyramids, edges with two equivalent LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Li–S bond distances ranging from 2.50–2.89 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three SbS6 octahedra, corners with two SbS5 square pyramids, and edges with five SbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Li–S bond distances ranging from 2.49–3.11 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two SbS6 octahedra, corners with four SbS5 square pyramids, edges with two equivalent LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Li–S bond distances ranging from 2.48–2.90 Å. There are eleven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent SbS6 octahedra, an edgeedge with one LiS6 octahedra, and edges with seven SbS6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Sb–S bond distances ranging from 2.54–3.29 Å. In the second Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three SbS6 octahedra, corners with two SbS5 square pyramids, and edges with six SbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–42°. There are a spread of Sb–S bond distances ranging from 2.57–3.01 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share a cornercorner with one SbS6 octahedra, corners with three LiS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 13–68°. There are a spread of Sb–S bond distances ranging from 2.50–2.99 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–70°. There are a spread of Sb–S bond distances ranging from 2.50–2.88 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.53–3.00 Å. In the sixth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent SbS6 octahedra, an edgeedge with one LiS6 octahedra, and edges with eight SbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sb–S bond distances ranging from 2.61–3.21 Å. In the seventh Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two LiS6 octahedra, corners with two equivalent SbS6 octahedra, corners with two SbS5 square pyramids, and edges with six SbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–42°. There are a spread of Sb–S bond distances ranging from 2.56–3.11 Å. In the eighth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share a cornercorner with one SbS6 octahedra, corners with three LiS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 16–69°. There are a spread of Sb–S bond distances ranging from 2.50–2.94 Å. In the ninth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 11–69°. There are a spread of Sb–S bond distances ranging from 2.46–2.81 Å. In the tenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, a cornercorner with one SbS6 octahedra, corners with two SbS5 square pyramids, edges with two equivalent LiS6 octahedra, and edges with four SbS6 octahedra. The corner-sharing octahedra tilt angles range from 6–48°. There are a spread of Sb–S bond distances ranging from 2.54–3.13 Å. In the eleventh Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with four SbS6 octahedra, an edgeedge with one LiS6 octahedra, and edges with seven SbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sb–S bond distances ranging from 2.61–3.12 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded to six Sb3+ atoms to form SSb6 octahedra that share corners with two equivalent SLiSb4 square pyramids, edges with two equivalent SLiSb5 octahedra, and edges with five SLiSb4 square pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the third S2- site, S2- is bonded to one Li1+ and four Sb3+ atoms to form distorted SLiSb4 square pyramids that share corners with two equivalent SSb6 octahedra, edges with three SSb6 octahedra, and edges with three SSb5 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb3+ atoms. In the fifth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form a mixture of distorted edge and corner-sharing SLi2Sb3 square pyramids. In the sixth S2- site, S2- is bonded to one Li1+ and five Sb3+ atoms to form SLiSb5 octahedra that share corners with four SSb5 square pyramids, edges with two equivalent SSb6 octahedra, and edges with four SLiSb4 square pyramids. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the eighth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form a mixture of distorted edge and corner-sharing SLi2Sb3 square pyramids. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Sb3+ atoms. In the tenth S2- site, S2- is bonded to five Sb3+ atoms to form distorted SSb5 square pyramids that share corners with two equivalent SLiSb5 octahedra, edges with three SSb6 octahedra, and edges with two SLiSb4 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the eleventh S2- site, S2- is bonded to one Li1+ and four Sb3+ atoms to form SLiSb4 square pyramids that share corners with two equivalent SLiSb5 octahedra, edges with three SSb6 octahedra, and edges with three SLiSb4 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb3+ atoms. In the thirteenth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted edge-sharing SLi2Sb3 square pyramids. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Sb3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Sb3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb3+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnV3Sb2(PO4)6 by Materials Project

V3MnSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. 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 six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.05 Å) V–O bond length. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.09 Å) V–O bond lengths. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.09 Å) V–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.26 Å) Mn–O bond lengths. There are two inequivalent Sb+0.50+ sites. In the first Sb+0.50+ site, Sb+0.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.42 Å) Sb–O bond lengths. In the second Sb+0.50+ site, Sb+0.50+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.42 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Sb+0.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Sb+0.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Sb+0.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Sb+0.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Sb3S by Materials Project

Li6Sb3S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+1.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.75–3.13 Å. The Li–S bond length is 2.32 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+1.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.94–3.00 Å. The Li–S bond length is 2.39 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two Sb+1.33- and one S2- atom. There are one shorter (2.80 Å) and one longer (2.92 Å) Li–Sb bond lengths. The Li–S bond length is 2.32 Å. There are two inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded to six Li1+ atoms to form distorted SbLi6 octahedra that share corners with six equivalent SLi6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. In the second Sb+1.33- site, Sb+1.33- is bonded in a 5-coordinate geometry to five Li1+ atoms. S2- is bonded to six Li1+ atoms to form SLi6 octahedra that share corners with six equivalent SbLi6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3CrSb2(PO4)6 by Materials Project

Ti3CrSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.09 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.07 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.08 Å) Ti–O bond lengths. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.09 Å) Cr–O bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.37 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.41 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+, one Sb, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn7Sb8Ru9 by Materials Project

Ru9Zn7Sb8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in an octahedral geometry to six equivalent Sb atoms. All Ru–Sb bond lengths are 2.71 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four Zn and four Sb atoms. There are one shorter (2.57 Å) and three longer (2.61 Å) Ru–Zn bond lengths. There are one shorter (2.63 Å) and three longer (2.77 Å) Ru–Sb bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Ru and six Sb atoms. There are two shorter (3.00 Å) and four longer (3.02 Å) Zn–Sb bond lengths. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to four equivalent Ru and six equivalent Zn atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to five Ru and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSbO3 by Materials Project

MgSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four O atoms to form distorted MgO4 tetrahedra that share corners with eight SbO6 octahedra and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 64–81°. There are a spread of Mg–O bond distances ranging from 2.05–2.11 Å. In the second Mg site, Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share corners with eight SbO6 octahedra and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–83°. There are a spread of Mg–O bond distances ranging from 2.02–2.22 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 SbO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Sb–O bond distances ranging from 2.23–2.32 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Sb–O bond distances ranging from 1.99–2.19 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Sb atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Sb atoms. In the third O site, O is bonded to two Mg and two equivalent Sb atoms to form distorted corner-sharing OMg2Sb2 tetrahedra. In the fourth O site, O is bonded to two Mg and two equivalent Sb atoms to form distorted corner-sharing OMg2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSbO3 by Materials Project

ZnSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with eight SbO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–79°. There are three shorter (2.03 Å) and one longer (2.14 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with eight SbO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–81°. There are a spread of Zn–O bond distances ranging from 2.03–2.19 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 SbO6 octahedra and corners with eight ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Sb–O bond distances ranging from 2.25–2.29 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and corners with eight ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Sb–O bond distances ranging from 1.98–2.22 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Zn and two Sb atoms. In the second O site, O is bonded in a trigonal planar geometry to one Zn and two Sb atoms. In the third O site, O is bonded to two Zn and two equivalent Sb atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O site, O is bonded to two Zn and two equivalent Sb atoms to form distorted corner-sharing OZn2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSbO3 by Materials Project

CaSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.91 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.87 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Sb–O bond distances ranging from 2.18–2.32 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are four shorter (2.02 Å) and two longer (2.16 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Ca and two Sb atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Ca and two Sb atoms. In the third O site, O is bonded to two Ca and two equivalent Sb atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O site, O is bonded to two Ca and two equivalent Sb atoms to form distorted corner-sharing OCa2Sb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2(SbPd)3 by Materials Project

Eu2(PdSb)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Eu2(PdSb)3 ribbon oriented in the (0, 0, 1) direction. Eu is bonded in a linear geometry to one Pd and one Sb atom. The Eu–Pd bond length is 2.48 Å. The Eu–Sb bond length is 3.09 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to two equivalent Sb atoms. Both Pd–Sb bond lengths are 2.44 Å. In the second Pd site, Pd is bonded in a linear geometry to one Eu and one Sb atom. The Pd–Sb bond length is 2.59 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a linear geometry to one Eu and one Pd atom. In the second Sb site, Sb is bonded in a linear geometry to two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnSb2 by Materials Project

BaZnSb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. Zn2+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.80 Å. There are eight inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. In the third Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.20 Å. In the fourth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. All Sb–Zn bond lengths are 2.80 Å. In the sixth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. All Sb–Zn bond lengths are 2.80 Å. In the seventh Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.20 Å. In the eighth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2(SbPt)3 by Materials Project

Sr2(PtSb)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Sr2(PtSb)3 ribbon oriented in the (0, 0, 1) direction. Sr2+ is bonded in a linear geometry to one Pt+0.67- and one Sb+0.67- atom. The Sr–Pt bond length is 2.70 Å. The Sr–Sb bond length is 3.19 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a linear geometry to one Sr2+ and one Sb+0.67- atom. The Pt–Sb bond length is 2.51 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a linear geometry to two equivalent Sb+0.67- atoms. Both Pt–Sb bond lengths are 2.42 Å. There are two inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a linear geometry to one Sr2+ and one Pt+0.67- atom. In the second Sb+0.67- site, Sb+0.67- is bonded in a linear geometry to two equivalent Pt+0.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SbCl6 by Materials Project

Cs2SbCl6 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.77–3.83 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.50 Å. In the second Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are two shorter (2.57 Å) and four longer (2.58 Å) Sb–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Sb square pyramids. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Sb atom. In the third Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Sb square pyramids. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(NaSb2)2 by Materials Project

Na2Ba3Sb4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to five Sb2- atoms. There are a spread of Na–Sb bond distances ranging from 3.21–3.75 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Na–Sb bond distances ranging from 3.39–3.60 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb2- atoms to form a mixture of distorted corner, edge, and face-sharing BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.60–4.00 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb2- atoms to form a mixture of distorted corner, edge, and face-sharing BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.59–4.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.41–3.60 Å. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three Na1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.90 Å. In the second Sb2- site, Sb2- is bonded in a 9-coordinate geometry to three Na1+, five Ba2+, and one Sb2- atom. In the third Sb2- site, Sb2- is bonded in a 9-coordinate geometry to two Na1+, six Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.98 Å. In the fourth Sb2- site, Sb2- is bonded in a 9-coordinate geometry to three Na1+, five Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3La2Sb3O14 by Materials Project

Ca3La2Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.87 Å. In the second Ca site, Ca is bonded to eight O atoms to form CaO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.65 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.31 Å) and four longer (2.33 Å) Ca–O bond lengths. La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.83 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 two equivalent CaO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–57°. There are two shorter (1.97 Å) and four longer (2.04 Å) Sb–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ca and two equivalent Sb atoms. In the second O site, O is bonded to two Ca, one La, and one Sb atom to form a mixture of distorted corner and edge-sharing OCa2LaSb tetrahedra. In the third O site, O is bonded to two Ca and two equivalent La atoms to form OCa2La2 tetrahedra that share corners with ten OCa2LaSb tetrahedra and edges with three OCaLa2Sb tetrahedra. In the fourth O site, O is bonded to one Ca, two equivalent La, and one Sb atom to form distorted OCaLa2Sb tetrahedra that share corners with ten OCaLa2Sb tetrahedra and edges with three OCa2LaSb tetrahedra. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2La5Sb5O14 by Materials Project

Ca2La5Sb5O14 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Ca2La5Sb5O14 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ca–O bond lengths are 2.22 Å. In the second Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.33 Å) Ca–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.23–2.36 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. There are two inequivalent Sb+1.80+ sites. In the first Sb+1.80+ site, Sb+1.80+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.28 Å) and two longer (2.34 Å) Sb–O bond lengths. In the second Sb+1.80+ site, Sb+1.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three La3+ atoms to form distorted OCaLa3 tetrahedra that share corners with two equivalent OCaLa3 tetrahedra, corners with two equivalent OCaLaSb2 trigonal pyramids, an edgeedge with one OCaLa2Sb tetrahedra, and an edgeedge with one OCaLaSb2 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Sb+1.80+ atoms. In the third O2- site, O2- is bonded to one Ca2+, one La3+, and two equivalent Sb+1.80+ atoms to form distorted OCaLaSb2 trigonal pyramids that share corners with two equivalent OCaLa3 tetrahedra, corners with two equivalent OCaLaSb2 trigonal pyramids, and an edgeedge with one OCaLa3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, two equivalent La3+, and one Sb+1.80+ atom to form distorted OCaLa2Sb tetrahedra that share corners with two equivalent OCaLa2Sb tetrahedra and an edgeedge with one OCaLa3 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two La3+ and one Sb+1.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu11(ZnSb2)6 by Materials Project

Eu11Zn6Sb12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Eu+2.18+ sites. In the first Eu+2.18+ site, Eu+2.18+ is bonded in a 6-coordinate geometry to eight Sb3- atoms. There are a spread of Eu–Sb bond distances ranging from 3.37–3.82 Å. In the second Eu+2.18+ site, Eu+2.18+ is bonded to six Sb3- atoms to form EuSb6 octahedra that share corners with seven EuSb6 octahedra, corners with two equivalent ZnSb4 trigonal pyramids, edges with two equivalent EuSb6 octahedra, edges with four ZnSb4 tetrahedra, a faceface with one EuSb6 octahedra, and a faceface with one ZnSb4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Eu–Sb bond distances ranging from 3.13–3.36 Å. In the third Eu+2.18+ site, Eu+2.18+ is bonded to six Sb3- atoms to form EuSb6 octahedra that share corners with six EuSb6 octahedra, corners with four equivalent ZnSb4 tetrahedra, corners with three equivalent ZnSb4 trigonal pyramids, edges with two equivalent EuSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, and faces with two EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Eu–Sb bond distances ranging from 3.15–3.46 Å. In the fourth Eu+2.18+ site, Eu+2.18+ is bonded to six Sb3- atoms to form EuSb6 octahedra that share corners with seven EuSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, corners with two equivalent ZnSb4 trigonal pyramids, edges with four equivalent EuSb6 octahedra, edges with three equivalent ZnSb4 trigonal pyramids, and faces with two EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Eu–Sb bond distances ranging from 3.20–3.51 Å. In the fifth Eu+2.18+ site, Eu+2.18+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Eu–Sb bond distances ranging from 3.22–3.70 Å. In the sixth Eu+2.18+ site, Eu+2.18+ is bonded to six Sb3- atoms to form EuSb6 octahedra that share corners with eight EuSb6 octahedra, corners with four equivalent ZnSb4 tetrahedra, edges with two equivalent EuSb6 octahedra, edges with four equivalent ZnSb4 tetrahedra, and faces with two equivalent EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are two shorter (3.23 Å) and four longer (3.37 Å) Eu–Sb bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted ZnSb4 trigonal pyramids that share corners with seven EuSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, corners with two equivalent ZnSb4 trigonal pyramids, edges with three equivalent EuSb6 octahedra, and a faceface with one EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of Zn–Sb bond distances ranging from 2.72–2.97 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with two equivalent EuSb6 octahedra, corners with four ZnSb4 tetrahedra, corners with two equivalent ZnSb4 trigonal pyramids, and edges with four EuSb6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Zn–Sb bond distances ranging from 2.73–2.84 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with six EuSb6 octahedra, corners with four ZnSb4 tetrahedra, and edges with four EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Zn–Sb bond distances ranging from 2.76–3.13 Å. There are six inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to five Eu+2.18+ and two equivalent Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Eu+2.18+ and three Zn2+ atoms. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Eu+2.18+ and two equivalent Zn2+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Eu+2.18+ and two Zn2+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Eu+2.18+, two Zn2+, and one Sb3- atom. The Sb–Sb bond length is 2.86 Å. In the sixth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to seven Eu+2.18+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2NO6 by Materials Project

Sb2NO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb2NO6 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.49 Å. In the second Sb site, Sb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.64 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the third O site, O is bonded in a 2-coordinate geometry to three Sb atoms. In the fourth O site, O is bonded in a water-like geometry to two Sb atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9(SbO)5 by Materials Project

Ce9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted single-bond geometry to five Sb and one O atom. There are four shorter (3.26 Å) and one longer (3.33 Å) Ce–Sb bond lengths. The Ce–O bond length is 2.33 Å. In the second Ce site, Ce is bonded in a distorted single-bond geometry to five Sb and one O atom. There are a spread of Ce–Sb bond distances ranging from 3.22–3.29 Å. The Ce–O bond length is 2.31 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Sb and four O atoms. There are one shorter (3.38 Å) and one longer (3.48 Å) Ce–Sb bond lengths. There are a spread of Ce–O bond distances ranging from 2.29–2.55 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five Ce atoms to form distorted SbCe5 square pyramids that share corners with four equivalent OCe4 tetrahedra and a cornercorner with one OCe5 trigonal bipyramid. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Ce atoms. There are two inequivalent O sites. In the first O site, O is bonded to five Ce atoms to form distorted OCe5 trigonal bipyramids that share a cornercorner with one SbCe5 square pyramid, corners with four equivalent OCe4 tetrahedra, and edges with four equivalent OCe4 tetrahedra. In the second O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share a cornercorner with one SbCe5 square pyramid, corners with four equivalent OCe4 tetrahedra, a cornercorner with one OCe5 trigonal bipyramid, an edgeedge with one OCe4 tetrahedra, and an edgeedge with one OCe5 trigonal bipyramid.

36 MATERIALS SCIENCE↗