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DOE OSTI2020

Materials Data on Sb4Au(Xe2F11)2 by Materials Project

Xe4Au(Sb2F11)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Sb2F11 clusters and two Xe4Au clusters. In two of the Sb2F11 clusters, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Sb–F bond distances ranging from 1.90–2.10 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Sb–F bond distances ranging from 1.89–2.07 Å. There are eleven 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 two Sb atoms. 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 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 Sb 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 Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In two of the Sb2F11 clusters, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.12 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.05 Å. There are eleven 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 single-bond geometry to 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 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 Sb 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 Sb atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In each Xe4Au cluster, there are four inequivalent Xe sites. In the first Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.81 Å. In the second Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.81 Å. In the third Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.82 Å. In the fourth Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.82 Å. Au is bonded in a 5-coordinate geometry to four Xe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Sb3 by Materials Project

Sr2Sb3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight Sb+1.33- atoms to form a mixture of distorted edge, face, and corner-sharing SrSb8 hexagonal bipyramids. There are a spread of Sr–Sb bond distances ranging from 3.39–3.62 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Sb+1.33- atoms. There are a spread of Sr–Sb bond distances ranging from 3.38–3.63 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to nine Sb+1.33- atoms. There are a spread of Sr–Sb bond distances ranging from 3.39–3.94 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of Sr–Sb bond distances ranging from 3.36–3.96 Å. There are six inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to six Sr2+ and two Sb+1.33- atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Sb–Sb bond lengths. In the second Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to six Sr2+ and one Sb+1.33- atom. In the third Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to six Sr2+ and one Sb+1.33- atom. The Sb–Sb bond length is 2.98 Å. In the fourth Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to six Sr2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 2.94 Å. In the fifth Sb+1.33- site, Sb+1.33- is bonded in a 4-coordinate geometry to five Sr2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 3.08 Å. In the sixth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to five Sr2+ and two Sb+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiSb3O8 by Materials Project

KLiSb3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.81–3.28 Å. In the second K site, K is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.82–3.32 Å. There are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.58 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.58 Å. There are six inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Sb–O bond distances ranging from 1.89–2.16 Å. In the second Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Sb–O bond distances ranging from 1.95–2.20 Å. In the third Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sb–O bond distances ranging from 2.11–2.35 Å. In the fourth Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Sb–O bond distances ranging from 1.98–2.15 Å. In the fifth Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.16 Å. In the sixth Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sb–O bond distances ranging from 1.98–2.18 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K, one Li, and two Sb atoms. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Li, and two Sb atoms. In the third O site, O is bonded in a 3-coordinate geometry to one K and three Sb atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Sb atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two K, one Li, and two Sb atoms. In the sixth O site, O is bonded in a distorted trigonal pyramidal geometry to one K and three Sb atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Li and two Sb atoms. In the eighth O site, O is bonded in a trigonal planar geometry to two Li and one Sb atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Sb atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to two K, one Li, and two Sb atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two K, one Li, and two Sb atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to one Li and two Sb atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to one Li and two Sb atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one K and three Sb atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one K, one Li, and two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Cl5F4 by Materials Project

Sb6Cl14F11Sb2Cl6F5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Sb2Cl6F5 clusters and two Sb6Cl14F11 ribbons oriented in the (0, 0, 1) direction. In each Sb2Cl6F5 cluster, Sb is bonded to three Cl and three F atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 26°. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. There are two shorter (1.96 Å) and one longer (2.12 Å) Sb–F bond lengths. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. There are three 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 bent 150 degrees geometry to two equivalent Sb atoms. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In each Sb6Cl14F11 ribbon, there are three inequivalent Sb sites. In the first Sb site, Sb is bonded to three Cl and three F atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 27°. 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 second Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to one Cl and three F atoms. The Sb–Cl bond length is 2.33 Å. There are a spread of Sb–F bond distances ranging from 2.13–2.39 Å. In the third Sb site, Sb is bonded to three Cl and three F atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 27°. There are one shorter (2.32 Å) and two longer (2.34 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.93–2.14 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Sb atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the second F site, F is bonded in a linear geometry to two Sb atoms. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd8Sb14Rh17 by Materials Project

Nd8Rh17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to nine Rh and six Sb atoms. There are a spread of Nd–Rh bond distances ranging from 3.06–3.72 Å. There are a spread of Nd–Sb bond distances ranging from 3.27–3.37 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to nine Rh and eight Sb atoms. There are a spread of Nd–Rh bond distances ranging from 3.51–3.62 Å. There are four shorter (3.37 Å) and four longer (3.44 Å) Nd–Sb bond lengths. In the third Nd site, Nd is bonded in a 10-coordinate geometry to ten Rh and six Sb atoms. There are a spread of Nd–Rh bond distances ranging from 3.17–3.66 Å. There are four shorter (3.38 Å) and two longer (3.44 Å) Nd–Sb bond lengths. In the fourth Nd site, Nd is bonded in a 1-coordinate geometry to eight Rh and seven Sb atoms. There are a spread of Nd–Rh bond distances ranging from 3.19–3.65 Å. There are a spread of Nd–Sb bond distances ranging from 3.25–3.86 Å. There are seven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four Nd and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.63–2.68 Å. In the second Rh site, Rh is bonded in a 11-coordinate geometry to four Nd, three Rh, and four Sb atoms. There are one shorter (2.88 Å) and two longer (2.95 Å) Rh–Rh bond lengths. There are two shorter (2.67 Å) and two longer (2.70 Å) Rh–Sb bond lengths. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Nd, one Rh, and four Sb atoms. There are one shorter (2.55 Å) and three longer (2.65 Å) Rh–Sb bond lengths. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to four Nd and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.62–2.69 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four Nd and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.62–2.67 Å. In the sixth Rh site, Rh is bonded in a 6-coordinate geometry to four Nd, one Rh, and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.58–2.70 Å. In the seventh Rh site, Rh is bonded in a 10-coordinate geometry to five Nd and five Sb atoms. There are four shorter (2.67 Å) and one longer (2.75 Å) Rh–Sb bond lengths. There are six inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to four Nd and five Rh atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to four Nd and five Rh atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Nd and five Rh atoms. In the fourth Sb site, Sb is bonded in a 7-coordinate geometry to three Nd and five Rh atoms. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to four equivalent Nd and four Rh atoms. In the sixth Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Nd and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4GeSb7 by Materials Project

Zr4GeSb7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.21 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 3.01–3.33 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 2.97–3.13 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 3.00–3.32 Å. Ge4+ is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.86- atoms. There are two shorter (2.82 Å) and two longer (3.06 Å) Ge–Sb bond lengths. There are seven inequivalent Sb+2.86- sites. In the first Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Zr4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the second Sb+2.86- site, Sb+2.86- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the third Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Zr4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.15 Å. In the fourth Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Zr4+ and two equivalent Ge4+ atoms. In the fifth Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Zr4+ and four Sb+2.86- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the sixth Sb+2.86- site, Sb+2.86- is bonded in a 6-coordinate geometry to four Zr4+ and two equivalent Ge4+ atoms. In the seventh Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Zr4+ and four Sb+2.86- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4GeSb7 by Materials Project

Hf4GeSb7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Hf–Sb bond distances ranging from 2.93–3.18 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Hf–Sb bond distances ranging from 3.00–3.30 Å. In the third Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven Sb+2.86- atoms. There are a spread of Hf–Sb bond distances ranging from 2.95–3.10 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb+2.86- atoms. There are a spread of Hf–Sb bond distances ranging from 2.97–3.29 Å. Ge4+ is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.86- atoms. There are two shorter (2.81 Å) and two longer (3.06 Å) Ge–Sb bond lengths. There are seven inequivalent Sb+2.86- sites. In the first Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Hf4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the second Sb+2.86- site, Sb+2.86- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the third Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Hf4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.15 Å. In the fourth Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Hf4+ and two equivalent Ge4+ atoms. In the fifth Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Hf4+ and four Sb+2.86- atoms. Both Sb–Sb bond lengths are 2.93 Å. In the sixth Sb+2.86- site, Sb+2.86- is bonded in a 6-coordinate geometry to four Hf4+ and two equivalent Ge4+ atoms. In the seventh Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Hf4+ and four Sb+2.86- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11(CdSb2)6 by Materials Project

Sr11Cd6Sb12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six Sb+2.83- atoms. There are a spread of Sr–Sb bond distances ranging from 3.43–3.61 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with seven SrSb6 octahedra, corners with two equivalent SrSb5 trigonal bipyramids, corners with two equivalent CdSb4 trigonal pyramids, edges with two equivalent SrSb6 octahedra, edges with four CdSb4 tetrahedra, a faceface with one SrSb6 octahedra, and a faceface with one CdSb4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Sr–Sb bond distances ranging from 3.30–3.47 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with four equivalent CdSb4 tetrahedra, corners with two equivalent SrSb5 trigonal bipyramids, corners with three equivalent CdSb4 trigonal pyramids, edges with two equivalent SrSb6 octahedra, edges with two equivalent CdSb4 tetrahedra, edges with three equivalent SrSb5 trigonal bipyramids, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Sr–Sb bond distances ranging from 3.32–3.56 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with seven SrSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, corners with four equivalent SrSb5 trigonal bipyramids, corners with two equivalent CdSb4 trigonal pyramids, edges with four equivalent SrSb6 octahedra, an edgeedge with one SrSb5 trigonal bipyramid, edges with three equivalent CdSb4 trigonal pyramids, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Sr–Sb bond distances ranging from 3.43–3.63 Å. In the fifth Sr2+ site, Sr2+ is bonded to five Sb+2.83- atoms to form distorted SrSb5 trigonal bipyramids that share corners with eight SrSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, a cornercorner with one CdSb4 trigonal pyramid, edges with four SrSb6 octahedra, an edgeedge with one CdSb4 tetrahedra, edges with four equivalent SrSb5 trigonal bipyramids, and edges with two equivalent CdSb4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–72°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.65 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with eight SrSb6 octahedra, corners with four equivalent CdSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, edges with four equivalent CdSb4 tetrahedra, and faces with two equivalent SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–50°. There are two shorter (3.43 Å) and four longer (3.46 Å) Sr–Sb bond lengths. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with four CdSb4 tetrahedra, and edges with four SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of Cd–Sb bond distances ranging from 2.83–3.32 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form CdSb4 tetrahedra that share corners with two equivalent SrSb6 octahedra, corners with four CdSb4 tetrahedra, corners with two equivalent SrSb5 trigonal bipyramids, corners with two equivalent CdSb4 trigonal pyramids, edges with four SrSb6 octahedra, and an edgeedge with one SrSb5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Cd–Sb bond distances ranging from 2.87–3.06 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form CdSb4 trigonal pyramids that share corners with seven SrSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, a cornercorner with one SrSb5 trigonal bipyramid, corners with two equivalent CdSb4 trigonal pyramids, edges with three equivalent SrSb6 octahedra, edges with two equivalent SrSb5 trigonal bipyramids, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Cd–Sb bond distances ranging from 2.91–3.14 Å. There are six inequivalent Sb+2.83- sites. In the first Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to six Sr2+ and two Cd2+ atoms. In the second Sb+2.83- site, Sb+2.83- is bonded in a 9-coordinate geometry to six Sr2+, two Cd2+, and one Sb+2.83- atom. The Sb–Sb bond length is 2.87 Å. In the third Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to seven Sr2+ and one Cd2+ atom. In the fourth Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to five Sr2+ and two equivalent Cd2+ atoms. In the fifth Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to four Sr2+ and three Cd2+ atoms. In the sixth Sb+2.83- site, Sb+2.83- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11Sb10 by Materials Project

Ba11Sb10 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ba–Sb bond distances ranging from 3.46–3.73 Å. In the second Ba2+ site, Ba2+ is bonded to eight Sb+2.20- atoms to form distorted BaSb8 hexagonal bipyramids that share corners with four equivalent BaSb7 pentagonal bipyramids, edges with four BaSb7 pentagonal bipyramids, a faceface with one BaSb8 hexagonal bipyramid, and faces with two equivalent BaSb7 pentagonal bipyramids. There are four shorter (3.70 Å) and four longer (4.00 Å) Ba–Sb bond lengths. In the third Ba2+ site, Ba2+ is bonded to seven Sb+2.20- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with two equivalent BaSb8 hexagonal bipyramids, corners with seven BaSb7 pentagonal bipyramids, an edgeedge with one BaSb8 hexagonal bipyramid, edges with two equivalent BaSb7 pentagonal bipyramids, and faces with two equivalent BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.51–3.93 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven Sb+2.20- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with four equivalent BaSb7 pentagonal bipyramids, an edgeedge with one BaSb8 hexagonal bipyramid, an edgeedge with one BaSb7 pentagonal bipyramid, a faceface with one BaSb8 hexagonal bipyramid, and faces with four BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.59–3.85 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ba–Sb bond distances ranging from 3.42–4.26 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb+2.20- atoms. There are a spread of Ba–Sb bond distances ranging from 3.32–3.91 Å. There are six inequivalent Sb+2.20- sites. In the first Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the second Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the third Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the fourth Sb+2.20- site, Sb+2.20- is bonded in a 6-coordinate geometry to eight Ba2+ and one Sb+2.20- atom. The Sb–Sb bond length is 2.95 Å. In the fifth Sb+2.20- site, Sb+2.20- is bonded in a 9-coordinate geometry to seven Ba2+ and one Sb+2.20- atom. The Sb–Sb bond length is 2.95 Å. In the sixth Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to seven Ba2+ and one Sb+2.20- atom. The Sb–Sb bond length is 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlSb3(AsS4)2 by Materials Project

TlSb3(AsS4)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.22–3.76 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.20–3.58 Å. There are six inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ 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 2.48–3.06 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.17 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.54 Å. In the fourth Sb+4.33+ site, Sb+4.33+ is bonded in a square pyramidal geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.82 Å. In the fifth Sb+4.33+ site, Sb+4.33+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.24 Å. In the sixth Sb+4.33+ site, Sb+4.33+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.80 Å. There are four inequivalent As1+ sites. In the first As1+ site, As1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.96 Å. In the second As1+ site, As1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.34 Å. In the third As1+ site, As1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.34 Å) As–S bond lengths. In the fourth As1+ site, As1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.37 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+, one Sb+4.33+, and one As1+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Sb+4.33+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Sb+4.33+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Sb+4.33+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+, two Sb+4.33+, and one As1+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two Sb+4.33+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+, two Sb+4.33+, and one As1+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Sb+4.33+ and one As1+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one Tl1+, one Sb+4.33+, and one As1+ atom. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to two Sb+4.33+ and one As1+ atom. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two As1+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+, one Sb+4.33+, and two As1+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+, one Sb+4.33+, and one As1+ atom. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+, two Sb+4.33+, and one As1+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Sb+4.33+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+, two Sb+4.33+, and one As1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11(CdSb2)6 by Materials Project

Ba11(CdSb2)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.83- atoms to form BaSb6 octahedra that share corners with seven BaSb6 octahedra, corners with two equivalent CdSb4 trigonal pyramids, edges with two equivalent BaSb6 octahedra, edges with two equivalent CdSb4 tetrahedra, a faceface with one BaSb6 octahedra, and a faceface with one CdSb4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Ba–Sb bond distances ranging from 3.45–3.62 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.83- atoms to form BaSb6 octahedra that share corners with six BaSb6 octahedra, corners with three equivalent CdSb4 trigonal pyramids, edges with two equivalent BaSb6 octahedra, edges with two equivalent CdSb4 tetrahedra, and faces with two BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ba–Sb bond distances ranging from 3.49–3.72 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.83- atoms. There are a spread of Ba–Sb bond distances ranging from 3.55–3.68 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb+2.83- atoms. There are a spread of Ba–Sb bond distances ranging from 3.44–3.90 Å. In the fifth Ba2+ site, Ba2+ is bonded to six Sb+2.83- atoms to form BaSb6 octahedra that share corners with seven BaSb6 octahedra, corners with two equivalent CdSb4 trigonal pyramids, edges with four equivalent BaSb6 octahedra, edges with three equivalent CdSb4 trigonal pyramids, and faces with two BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Ba–Sb bond distances ranging from 3.53–3.76 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb+2.83- atoms to form BaSb6 octahedra that share corners with eight BaSb6 octahedra, corners with four equivalent CdSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and faces with two equivalent BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are two shorter (3.55 Å) and four longer (3.63 Å) Ba–Sb bond lengths. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form CdSb4 tetrahedra that share corners with two equivalent BaSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, corners with two equivalent CdSb4 trigonal pyramids, and edges with four BaSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Cd–Sb bond distances ranging from 2.93–3.16 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form distorted CdSb4 trigonal pyramids that share corners with seven BaSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, corners with two equivalent CdSb4 trigonal pyramids, edges with three equivalent BaSb6 octahedra, and a faceface with one BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Cd–Sb bond distances ranging from 2.93–3.30 Å. In the third Cd2+ site, Cd2+ is bonded in a distorted trigonal planar geometry to three Sb+2.83- atoms. There are two shorter (2.87 Å) and one longer (3.07 Å) Cd–Sb bond lengths. There are six inequivalent Sb+2.83- sites. In the first Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to six Ba2+ and two Cd2+ atoms. In the second Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to five Ba2+ and two equivalent Cd2+ atoms. In the third Sb+2.83- site, Sb+2.83- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Cd2+ atoms. In the fourth Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to four Ba2+ and three Cd2+ atoms. In the fifth Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to seven Ba2+ and one Cd2+ atom. In the sixth Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one Sb+2.83- atom. The Sb–Sb bond length is 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sb7(SeO4)3 by Materials Project

K3Sb7(SeO4)3 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one K3Sb7(SeO4)3 ribbon oriented in the (0, 1, 0) direction. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to one Se2- and nine O2- atoms. The K–Se bond length is 3.60 Å. There are a spread of K–O bond distances ranging from 2.71–3.12 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.18 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.16 Å. There are seven inequivalent Sb+3.86+ sites. In the first Sb+3.86+ site, Sb+3.86+ 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. In the second Sb+3.86+ site, Sb+3.86+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.01 Å) and one longer (2.03 Å) Sb–O bond lengths. In the third Sb+3.86+ site, Sb+3.86+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. In the fourth Sb+3.86+ site, Sb+3.86+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the fifth Sb+3.86+ site, Sb+3.86+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.99 Å) and one longer (2.00 Å) Sb–O bond length. In the sixth Sb+3.86+ site, Sb+3.86+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the seventh Sb+3.86+ site, Sb+3.86+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.56 Å) and one longer (2.57 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one K1+ and one Sb+3.86+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+3.86+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+3.86+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb+3.86+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb+3.86+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Sb+3.86+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two O2- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) O–O bond length. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb+3.86+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb+3.86+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb+3.86+ atoms. In the tenth O2- site, O2- is bonded to two K1+ and two Sb+3.86+ atoms to form distorted corner-sharing OK2Sb2 tetrahedra. In the eleventh O2- site, O2- is bonded to two K1+ and two Sb+3.86+ atoms to form distorted corner-sharing OK2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded to two K1+ and two Sb+3.86+ atoms to form distorted corner-sharing OK2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ga2Sb3 by Materials Project

K2Ga2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight GaSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four GaSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.50–3.78 Å. In the second K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight GaSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four GaSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.50–3.95 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to seven Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.59–4.16 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to seven Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.41–4.20 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five GaSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.69–2.83 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five GaSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.73–2.75 Å. In the third Ga3+ site, Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five GaSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.69–2.76 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five GaSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.75–2.79 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five K1+ and three Ga3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three Ga3+ atoms to form edge-sharing SbK4Ga3 pentagonal bipyramids. In the third Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three Ga3+ atoms to form distorted edge-sharing SbK4Ga3 pentagonal pyramids. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two Ga3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to five K1+ and three Ga3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two Ga3+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Sb6S17 by Materials Project

Sr6Sb6S14(S3) crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.27 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.05–3.60 Å. In the third Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one SbS5 square pyramid and edges with two equivalent SrS7 pentagonal bipyramids. There are a spread of Sr–S bond distances ranging from 3.02–3.32 Å. In the fourth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one SbS5 square pyramid and edges with two equivalent SrS7 pentagonal bipyramids. There are a spread of Sr–S bond distances ranging from 3.03–3.19 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.04–3.31 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.03–3.32 Å. There are six inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.53 Å) Sb–S bond lengths. In the second Sb+3.67+ site, Sb+3.67+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two SrS7 pentagonal bipyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.08 Å. In the third Sb+3.67+ site, Sb+3.67+ 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 2.47–3.17 Å. In the fourth Sb+3.67+ site, Sb+3.67+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.57 Å. In the fifth Sb+3.67+ site, Sb+3.67+ 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 2.47–2.87 Å. In the sixth Sb+3.67+ site, Sb+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.53 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two S2- atoms. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one S2- atom. In the fourth S2- site, S2- is bonded to two Sr2+ and two Sb+3.67+ atoms to form distorted SSr2Sb2 trigonal pyramids that share a cornercorner with one SSr4Sb square pyramid, a cornercorner with one SSr4Sb trigonal bipyramid, corners with two equivalent SSr2Sb2 trigonal pyramids, and edges with three SSr4Sb trigonal bipyramids. In the fifth S2- site, S2- is bonded to four Sr2+ and one Sb+3.67+ atom to form distorted SSr4Sb trigonal bipyramids that share corners with four SSr4Sb trigonal bipyramids, an edgeedge with one SSr4Sb square pyramid, an edgeedge with one SSr4Sb trigonal bipyramid, and edges with two SSr2Sb2 trigonal pyramids. In the sixth S2- site, S2- is bonded to two Sr2+ and two Sb+3.67+ atoms to form SSr2Sb2 trigonal pyramids that share a cornercorner with one SSr4Sb square pyramid, a cornercorner with one SSr4Sb trigonal bipyramid, corners with two equivalent SSr2Sb2 trigonal pyramids, and edges with three SSr4Sb trigonal bipyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one Sb+3.67+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb+3.67+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb+3.67+ atoms. In the tenth S2- site, S2- is bonded to four Sr2+ and one Sb+3.67+ atom to form distorted SSr4Sb trigonal bipyramids that share corners with four SSr4Sb trigonal bipyramids, corners with two SSr2Sb2 trigonal pyramids, edges with two equivalent SSr4Sb square pyramids, and an edgeedge with one SSr4Sb trigonal bipyramid. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and two Sb+3.67+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Sb+3.67+ atoms. In the thirteenth S2- site, S2- is bonded to four Sr2+ and one Sb+3.67+ atom to form SSr4Sb square pyramids that share corners with two equivalent SSr4Sb trigonal bipyramids, corners with two SSr2Sb2 trigonal pyramids, and edges with four SSr4Sb trigonal bipyramids. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sr2+ and one Sb+3.67+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Sb+3.67+ atoms. In the sixteenth S2- site, S2- is bonded to four Sr2+ and one Sb+3.67+ atom to form distorted SSr4Sb trigonal bipyramids that share corners with two equivalent SSr4Sb square pyramids, edges with four SSr4Sb trigonal bipyramids, and edges with two SSr2Sb2 trigonal pyramids. In the seventeenth S2- site, S2- is bonded to four Sr2+ and one Sb+3.67+ atom to form distorted SSr4Sb trigonal bipyramids that share corners with four SSr4Sb trigonal bipyramids, an edgeedge with one SSr4Sb square pyramid, edges with two equivalent SSr4Sb trigonal bipyramids, and edges with two SSr2Sb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Al2Sb3 by Materials Project

K2Al2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight AlSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four AlSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.51–3.81 Å. In the second K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight AlSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four AlSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.49–3.93 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.59–3.82 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to seven Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.40–4.19 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.70–2.81 Å. In the second Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.73–2.75 Å. In the third Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.70–2.76 Å. In the fourth Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.75–2.79 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to three K1+ and three Al3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three Al3+ atoms to form distorted edge-sharing SbK4Al3 pentagonal bipyramids. In the third Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four K1+ and three Al3+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two Al3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.92 Å. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five K1+ and three Al3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two Al3+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2In2Sb3 by Materials Project

Rb2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Sb+2.67- atoms to form distorted RbSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three RbSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of Rb–Sb bond distances ranging from 3.68–3.95 Å. In the second Rb1+ site, Rb1+ is bonded to six Sb+2.67- atoms to form distorted RbSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three RbSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of Rb–Sb bond distances ranging from 3.65–4.14 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Rb–Sb bond distances ranging from 3.81–3.95 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four Sb+2.67- atoms. There are a spread of Rb–Sb bond distances ranging from 3.58–4.11 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–3.02 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are three shorter (2.91 Å) and one longer (2.92 Å) In–Sb bond lengths. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–2.95 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.93–2.98 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to three Rb1+ and three In3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded to four Rb1+ and three In3+ atoms to form edge-sharing SbRb4In3 pentagonal bipyramids. In the third Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three Rb1+ and three In3+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Rb1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three Rb1+ and three In3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Rb1+, two In3+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2In2Sb3 by Materials Project

Cs2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.71–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.91–4.45 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.77–4.30 Å. In the fourth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.79–4.18 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.93–2.99 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.89–2.94 Å. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.91–2.93 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.88–3.03 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to three Cs1+ and three In3+ atoms to form distorted edge-sharing SbCs3In3 pentagonal pyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Cs1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å. In the third Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five Cs1+ and three In3+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Cs1+, two In3+, and one Sb+2.67- atom. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five Cs1+ and three In3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded to four Cs1+ and three In3+ atoms to form distorted SbCs4In3 pentagonal bipyramids that share an edgeedge with one SbCs4In3 pentagonal bipyramid and edges with two equivalent SbCs3In3 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al2Sb3 by Materials Project

Na2Al2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Na–Sb bond distances ranging from 3.12–3.66 Å. In the second Na1+ site, Na1+ is bonded to five Sb+2.67- atoms to form distorted NaSb5 trigonal bipyramids that share corners with four equivalent NaSb6 pentagonal pyramids, corners with seven AlSb4 tetrahedra, an edgeedge with one NaSb6 pentagonal pyramid, edges with three AlSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Na–Sb bond distances ranging from 3.28–3.51 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of Na–Sb bond distances ranging from 3.22–3.69 Å. In the fourth Na1+ site, Na1+ is bonded to six Sb+2.67- atoms to form distorted NaSb6 pentagonal pyramids that share corners with eight AlSb4 tetrahedra, corners with four equivalent NaSb5 trigonal bipyramids, an edgeedge with one NaSb6 pentagonal pyramid, edges with four AlSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Na–Sb bond distances ranging from 3.24–3.40 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share a cornercorner with one NaSb6 pentagonal pyramid, corners with five AlSb4 tetrahedra, corners with three equivalent NaSb5 trigonal bipyramids, an edgeedge with one NaSb6 pentagonal pyramid, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.69–2.80 Å. In the second Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with two equivalent NaSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, a cornercorner with one NaSb5 trigonal bipyramid, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.71–2.76 Å. In the third Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with three equivalent NaSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, corners with two equivalent NaSb5 trigonal bipyramids, an edgeedge with one NaSb6 pentagonal pyramid, an edgeedge with one AlSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Al–Sb bond distances ranging from 2.69–2.77 Å. In the fourth Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with two equivalent NaSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, a cornercorner with one NaSb5 trigonal bipyramid, edges with two equivalent NaSb6 pentagonal pyramids, an edgeedge with one AlSb4 tetrahedra, and edges with two equivalent NaSb5 trigonal bipyramids. There are a spread of Al–Sb bond distances ranging from 2.71–2.73 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to four Na1+ and three Al3+ atoms to form edge-sharing SbNa4Al3 pentagonal bipyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three Na1+ and three Al3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded to four Na1+ and three Al3+ atoms to form edge-sharing SbNa4Al3 pentagonal bipyramids. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Na1+, two Al3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.93 Å. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three Na1+ and three Al3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Na1+, two Al3+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗