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DOE OSTI2020

Materials Data on Sb3O8 by Materials Project

Sb3O8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five 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 47–48°. There are a spread of Sb–O bond distances ranging from 1.95–2.17 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 40–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.12 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 44–51°. There are a spread of Sb–O bond distances ranging from 1.95–2.16 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 40–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.13 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 44–51°. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the seventh O site, O is bonded in a water-like geometry to two Sb atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. 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 bent 150 degrees geometry to two Sb atoms. In the eleventh O site, O is bonded in a water-like geometry to two Sb atoms. In the twelfth O site, O is bonded in a water-like geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSb3XeF23 by Materials Project

XeF5NiSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one NiSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is four shorter (1.96 Å) and one longer (1.97 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the NiSb3F18 framework, there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six F atoms to form NiF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ni–F bond lengths. In the second Ni site, Ni is bonded to six F atoms to form NiF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ni–F bond distances ranging from 2.02–2.04 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ni and 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 bent 150 degrees geometry to one Ni and 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 bent 150 degrees geometry to one Ni and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11AlSb9 by Materials Project

Ca11AlSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with six CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, a cornercorner with one AlSb4 tetrahedra, edges with three equivalent CaSb7 pentagonal bipyramids, faces with five CaSb6 octahedra, and a faceface with one AlSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Ca–Sb bond distances ranging from 3.08–3.68 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Ca–Sb bond distances ranging from 3.05–3.40 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.06–3.49 Å. In the fourth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent AlSb4 tetrahedra, faces with two equivalent CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Ca–Sb bond distances ranging from 3.05–3.59 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.07–3.82 Å. In the sixth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, a cornercorner with one AlSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one AlSb4 tetrahedra, a faceface with one CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Ca–Sb bond distances ranging from 3.08–3.39 Å. Al3+ is bonded to four Sb+2.78- atoms to form AlSb4 tetrahedra that share corners with six CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, edges with four CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–55°. There are two shorter (2.77 Å) and two longer (2.80 Å) Al–Sb bond lengths. There are five inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ and one Al3+ atom. In the third Sb+2.78- site, Sb+2.78- is bonded in a 2-coordinate geometry to eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.88 Å. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Al3+ atom. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSb3XeF23 by Materials Project

XeF5CuSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one CuSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There are a spread of Xe–F bond distances ranging from 1.95–1.97 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the CuSb3F18 framework, there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six F atoms to form CuF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Cu–F bond distances ranging from 1.93–2.25 Å. In the second Cu site, Cu is bonded to six F atoms to form CuF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Cu–F bond distances ranging from 1.94–2.13 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sb–F bond distances ranging from 1.88–2.02 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Sb–F bond distances ranging from 1.89–2.02 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Cu and 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 bent 150 degrees geometry to one Cu and 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 bent 150 degrees geometry to one Cu and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a linear geometry to one Cu and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSb3XeF23 by Materials Project

XeF5CoSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one CoSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.95 Å) and four longer (1.96 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the CoSb3F18 framework, there are two inequivalent Co sites. In the first Co site, Co is bonded to six F atoms to form CoF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of Co–F bond distances ranging from 2.06–2.08 Å. In the second Co site, Co is bonded to six F atoms to form CoF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are four shorter (2.06 Å) and two longer (2.08 Å) Co–F bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CoF6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CoF6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CoF6 octahedra. The corner-sharing octahedra tilt angles range from 20–35°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Co and 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 bent 150 degrees geometry to one Co and 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 bent 150 degrees geometry to one Co and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Co and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Co and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Co and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSb3XeF23 by Materials Project

XeF5MnSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one MnSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.95 Å) and four longer (1.96 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the MnSb3F18 framework, there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six F atoms to form MnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Mn–F bond distances ranging from 2.13–2.17 Å. In the second Mn site, Mn is bonded to six F atoms to form MnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of Mn–F bond distances ranging from 2.12–2.16 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–34°. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Mn and 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 bent 150 degrees geometry to one Mn and 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 bent 150 degrees geometry to one Mn and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Mn and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a linear geometry to one Mn and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Mn and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11GaSb9 by Materials Project

Ca11GaSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, corners with two equivalent GaSb4 tetrahedra, corners with six equivalent CaSb5 trigonal bipyramids, edges with two equivalent CaSb6 octahedra, faces with two CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of Ca–Sb bond distances ranging from 3.05–3.40 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, a cornercorner with one GaSb4 tetrahedra, corners with two equivalent CaSb5 trigonal bipyramids, edges with three CaSb6 octahedra, an edgeedge with one GaSb4 tetrahedra, an edgeedge with one CaSb5 trigonal bipyramid, a faceface with one CaSb6 octahedra, faces with two equivalent CaSb7 pentagonal bipyramids, and a faceface with one CaSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Ca–Sb bond distances ranging from 3.09–3.40 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.08–3.50 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with six CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, a cornercorner with one GaSb4 tetrahedra, corners with three equivalent CaSb5 trigonal bipyramids, edges with three equivalent CaSb7 pentagonal bipyramids, an edgeedge with one CaSb5 trigonal bipyramid, faces with five CaSb6 octahedra, a faceface with one GaSb4 tetrahedra, and a faceface with one CaSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Ca–Sb bond distances ranging from 3.08–3.72 Å. In the fifth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with four equivalent CaSb5 trigonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent GaSb4 tetrahedra, faces with two equivalent CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Ca–Sb bond distances ranging from 3.07–3.59 Å. In the sixth Ca2+ site, Ca2+ is bonded to five Sb+2.78- atoms to form distorted CaSb5 trigonal bipyramids that share corners with ten CaSb6 octahedra, corners with three equivalent CaSb7 pentagonal bipyramids, an edgeedge with one CaSb6 octahedra, an edgeedge with one CaSb7 pentagonal bipyramid, an edgeedge with one GaSb4 tetrahedra, a faceface with one CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and a faceface with one CaSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–109°. There are a spread of Ca–Sb bond distances ranging from 3.06–3.44 Å. Ga3+ is bonded to four Sb+2.78- atoms to form GaSb4 tetrahedra that share corners with six CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, edges with four CaSb6 octahedra, edges with two equivalent CaSb5 trigonal bipyramids, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.80 Å) and two longer (2.81 Å) Ga–Sb bond lengths. There are five inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to six Ca2+ and one Ga3+ atom. In the second Sb+2.78- site, Sb+2.78- is bonded in a 2-coordinate geometry to eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.89 Å. In the third Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Ga3+ atom. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSb3XeF23 by Materials Project

XeF5ZnSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one ZnSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.95 Å) and four longer (1.96 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the ZnSb3F18 framework, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six F atoms to form ZnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Zn–F bond distances ranging from 2.05–2.09 Å. In the second Zn site, Zn is bonded to six F atoms to form ZnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are two shorter (2.07 Å) and four longer (2.08 Å) Zn–F bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 20–34°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Zn and 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 bent 150 degrees geometry to one Zn and 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 bent 150 degrees geometry to one Zn and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgSb3XeF17 by Materials Project

XeHgSb3F17 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one XeHgSb3F17 sheet oriented in the (0, 0, 1) direction. Xe is bonded in a single-bond geometry to one Hg atom. The Xe–Hg bond length is 2.86 Å. Hg is bonded in a 5-coordinate geometry to one Xe and six F atoms. There are a spread of Hg–F bond distances ranging from 2.36–2.65 Å. There are three 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 33°. There are a spread of Sb–F bond distances ranging from 1.88–2.07 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 33°. There are a spread of Sb–F bond distances ranging from 1.88–2.09 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.97 Å. There are seventeen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Hg and one Sb atom. In the second F site, F is bonded in a distorted single-bond geometry to one Hg and 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 bent 120 degrees geometry to one Hg and 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 bent 150 degrees geometry to two Sb atoms. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the seventeenth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li27Sb10 by Materials Project

Li27Sb10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Sb+2.70- atoms to form LiSb4 tetrahedra that share corners with seven LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Li–Sb bond distances ranging from 2.78–2.86 Å. In the second Li1+ site, Li1+ is bonded to six Sb+2.70- atoms to form distorted LiSb6 octahedra that share corners with four LiSb6 octahedra, corners with twenty-four LiSb4 tetrahedra, edges with seven LiSb6 octahedra, and faces with eight LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–Sb bond distances ranging from 3.10–3.31 Å. In the third Li1+ site, Li1+ is bonded to four Sb+2.70- atoms to form LiSb4 tetrahedra that share corners with eight LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Li–Sb bond distances ranging from 2.77–2.85 Å. In the fourth Li1+ site, Li1+ is bonded to four Sb+2.70- atoms to form LiSb4 tetrahedra that share corners with ten LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with two LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Li–Sb bond distances ranging from 2.86–2.90 Å. In the fifth Li1+ site, Li1+ is bonded to six Sb+2.70- atoms to form LiSb6 octahedra that share corners with four equivalent LiSb6 octahedra, corners with twenty-four LiSb4 tetrahedra, edges with eight LiSb6 octahedra, and faces with eight LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–Sb bond distances ranging from 3.16–3.31 Å. In the sixth Li1+ site, Li1+ is bonded to four Sb+2.70- atoms to form LiSb4 tetrahedra that share corners with nine LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Li–Sb bond distances ranging from 2.81–2.90 Å. In the seventh Li1+ site, Li1+ is bonded to four Sb+2.70- atoms to form LiSb4 tetrahedra that share corners with eight LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Li–Sb bond distances ranging from 2.77–2.90 Å. In the eighth Li1+ site, Li1+ is bonded to six Sb+2.70- atoms to form LiSb6 octahedra that share corners with six LiSb6 octahedra, corners with twenty-four LiSb4 tetrahedra, edges with seven LiSb6 octahedra, and faces with eight LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Li–Sb bond distances ranging from 3.21–3.29 Å. In the ninth Li1+ site, Li1+ is bonded to four Sb+2.70- atoms to form LiSb4 tetrahedra that share corners with nine LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Li–Sb bond distances ranging from 2.78–2.90 Å. In the tenth Li1+ site, Li1+ is bonded to six Sb+2.70- atoms to form distorted LiSb6 octahedra that share corners with four equivalent LiSb6 octahedra, corners with twenty-four LiSb4 tetrahedra, edges with eight LiSb6 octahedra, and faces with eight LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.09 Å) and four longer (3.29 Å) Li–Sb bond lengths. There are three inequivalent Sb+2.70- sites. In the first Sb+2.70- site, Sb+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the second Sb+2.70- site, Sb+2.70- is bonded in a distorted body-centered cubic geometry to twelve Li1+ atoms. In the third Sb+2.70- site, Sb+2.70- is bonded in a 8-coordinate geometry to thirteen Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Sb4 by Materials Project

K5Sb4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.57–4.01 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.55–3.84 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.46–3.70 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.55–3.87 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.56–4.00 Å. There are four inequivalent Sb+1.25- sites. In the first Sb+1.25- site, Sb+1.25- is bonded in a 8-coordinate geometry to six K1+ and two Sb+1.25- atoms. There are one shorter (2.83 Å) and one longer (2.88 Å) Sb–Sb bond lengths. In the second Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.83 Å. In the third Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one Sb+1.25- atom. In the fourth Sb+1.25- site, Sb+1.25- is bonded in a 8-coordinate geometry to six K1+ and two Sb+1.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2ZnSb2 by Materials Project

Yb2ZnSb2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with eight YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, a faceface with one YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–56°. There are a spread of Yb–Sb bond distances ranging from 3.13–3.54 Å. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with eight YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, a faceface with one YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.55 Å. In the third Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–52°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.52 Å. In the fourth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Yb–Sb bond distances ranging from 3.14–3.57 Å. In the fifth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Yb–Sb bond distances ranging from 3.10–3.30 Å. In the sixth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.36 Å. In the seventh Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.34 Å. In the eighth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.40 Å. In the ninth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.47 Å. In the tenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.41 Å. In the eleventh Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with seven YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.39 Å. In the twelfth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with seven YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Yb–Sb bond distances ranging from 3.21–3.37 Å. In the thirteenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with twelve YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Yb–Sb bond distances ranging from 3.23–3.36 Å. In the fourteenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with twelve YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with six YbSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.41 Å. In the fifteenth Yb2+ site, Yb2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.17–3.26 Å. In the sixteenth Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.19–3.59 Å. In the seventeenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with thirteen YbSb6 octahedra, edges with four YbSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with three YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.49 Å. In the eighteenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with thirteen YbSb6 octahedra, edges with four YbSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with three YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.55 Å. There are nine inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–70°. There are a spread of Zn–Sb bond distances ranging from 2.76–2.83 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Zn–Sb bond distances ranging from 2.75–2.84 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five YbSb6 octahedra, and faces with two equivalent YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Zn–Sb bond distances ranging from 2.74–2.85 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five YbSb6 octahedra, and faces with two equivalent YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 25–67°. There are a spread of Zn–Sb bond distances ranging from 2.71–2.88 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Zn–Sb bond distances ranging from 2.68–2.95 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Zn–Sb bond distances ranging from 2.68–2.95 Å. In the seventh Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 30–62°. There are a spread of Zn–Sb bond distances ranging from 2.66–2.86 Å. In the eighth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Zn–Sb bond distances ranging from 2.69–2.95 Å. In the ninth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are one shorter (2.59 Å) and two longer (2.63 Å) Zn–Sb bond lengths. There are eighteen inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Yb2+ and two equivalent Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Yb2+ and three Zn2+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and one Zn2+ atom. In the seventh Sb3- site, Sb3- is bonded to six Yb2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SbYb6Zn pentagonal bipyramids. In the eighth Sb3- site, Sb3- is bonded to six Yb2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SbYb6Zn pentagonal bipyramids. In the ninth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the tenth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the eleventh Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the twelfth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the thirteenth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Yb2+ and three Zn2+ atoms. In the fourteenth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the fifteenth Sb3- site, Sb3- is bonded in a 7-coordina

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Sb5(IO3)3 by Materials Project

Fe3Sb5(O3I)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3Sb5(O3I)3 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three O2- and two I1- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. There are one shorter (2.87 Å) and one longer (3.06 Å) Fe–I bond lengths. In the second Fe3+ site, Fe3+ is bonded in a distorted see-saw-like geometry to four O2- and one I1- atom. There are a spread of Fe–O bond distances ranging from 2.05–2.20 Å. The Fe–I bond length is 3.15 Å. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- and one I1- atom. There are a spread of Fe–O bond distances ranging from 2.04–2.34 Å. The Fe–I bond length is 3.00 Å. There are five inequivalent Sb+2.40+ sites. In the first Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. The Sb–I bond length is 3.16 Å. In the second Sb+2.40+ site, Sb+2.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.61 Å. In the third Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.10 Å. In the fourth Sb+2.40+ site, Sb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.23 Å. In the fifth Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two Sb+2.40+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+2.40+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+2.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two Sb+2.40+ atoms. In the fifth O2- site, O2- is bonded to three Fe3+ and one Sb+2.40+ atom to form a mixture of edge and corner-sharing OFe3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Fe3+ and two equivalent Sb+2.40+ atoms. In the seventh O2- site, O2- is bonded to three Fe3+ and one Sb+2.40+ atom to form a mixture of edge and corner-sharing OFe3Sb tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two Sb+2.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two Sb+2.40+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two Fe3+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Fe3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Fe3+ and one Sb+2.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8Sb14Pt17 by Materials Project

La8Pt17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.24–3.80 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to nine Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.46–3.81 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to eight Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.21–3.56 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.32–3.66 Å. There are seven inequivalent Pt+1.76- sites. In the first Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to three La3+ and four Sb+0.43+ atoms. There are three shorter (2.66 Å) and one longer (2.77 Å) Pt–Sb bond lengths. In the second Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four La3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Pt–Pt bond lengths. There are two shorter (2.79 Å) and two longer (2.97 Å) Pt–Sb bond lengths. In the third Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four equivalent La3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.63–2.83 Å. In the fourth Pt+1.76- site, Pt+1.76- is bonded in a 4-coordinate geometry to four La3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are one shorter (3.01 Å) and two longer (3.04 Å) Pt–Pt bond lengths. There are a spread of Pt–Sb bond distances ranging from 2.64–2.71 Å. In the fifth Pt+1.76- site, Pt+1.76- is bonded in a 12-coordinate geometry to three La3+, two equivalent Pt+1.76-, and three Sb+0.43+ atoms. There are one shorter (2.69 Å) and two longer (2.74 Å) Pt–Sb bond lengths. In the sixth Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four La3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.60–2.78 Å. In the seventh Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to five La3+ and five Sb+0.43+ atoms. There are one shorter (2.71 Å) and four longer (2.72 Å) Pt–Sb bond lengths. There are six inequivalent Sb+0.43+ sites. In the first Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the second Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the third Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the fourth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form a mixture of distorted edge and corner-sharing SbPt5 square pyramids. In the fifth Sb+0.43+ site, Sb+0.43+ is bonded in a 2-coordinate geometry to two equivalent Pt+1.76- atoms. In the sixth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form distorted corner-sharing SbPt5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMnSb2 by Materials Project

YbMnSb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. All Yb–Sb bond lengths are 3.30 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. All Yb–Sb bond lengths are 3.30 Å. Mn2+ is bonded to four Sb+2.50- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.69 Å. There are six inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Mn2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Mn2+ atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.11 Å. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a distorted body-centered cubic geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.11 Å. In the fifth Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms. In the sixth Sb+2.50- site, Sb+2.50- is bonded in a distorted body-centered cubic geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2ZnSb2 by Materials Project

Ca2ZnSb2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.13–3.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.16–3.27 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.16–3.64 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.14–3.28 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.17–3.27 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.18–3.28 Å. In the seventh Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with ten CaSb6 octahedra, edges with four CaSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Ca–Sb bond distances ranging from 3.17–3.55 Å. In the eighth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with ten CaSb6 octahedra, edges with four CaSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.59 Å. In the ninth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Ca–Sb bond distances ranging from 3.12–3.32 Å. In the tenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Ca–Sb bond distances ranging from 3.19–3.40 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Ca–Sb bond distances ranging from 3.19–3.37 Å. In the twelfth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Ca–Sb bond distances ranging from 3.17–3.41 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Ca–Sb bond distances ranging from 3.26–3.37 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with six CaSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ca–Sb bond distances ranging from 3.16–3.44 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.48 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–54°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.52 Å. In the seventeenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–54°. There are a spread of Ca–Sb bond distances ranging from 3.22–3.49 Å. In the eighteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Ca–Sb bond distances ranging from 3.23–3.45 Å. There are nine inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Zn–Sb bond distances ranging from 2.68–2.95 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Zn–Sb bond distances ranging from 2.69–2.96 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of Zn–Sb bond distances ranging from 2.66–2.86 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of Zn–Sb bond distances ranging from 2.71–2.96 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Zn–Sb bond distances ranging from 2.76–2.84 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Zn–Sb bond distances ranging from 2.75–2.86 Å. In the seventh Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five CaSb6 octahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are a spread of Zn–Sb bond distances ranging from 2.74–2.88 Å. In the eighth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five CaSb6 octahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Zn–Sb bond distances ranging from 2.70–2.92 Å. In the ninth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are one shorter (2.58 Å) and two longer (2.64 Å) Zn–Sb bond lengths. There are eighteen inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Ca2+ and three Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Ca2+ and two equivalent Zn2+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the seventh Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two equivalent Zn2+ atoms. In the eighth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Ca2+ and two equivalent Zn2+ atoms. In the ninth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the tenth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the eleventh Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the twelfth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the thirteenth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Ca2+ and three Zn2+ atoms. In the fourteenth Sb3- site, Sb3- is bonded to six Ca2+ and one Zn2+ atom to form distorted edge-sharing SbCa6Zn pentagonal bipyramids. In the fifteenth Sb3- site, Sb3- is bonded to six Ca2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SbCa6Zn pentagonal bipyramids. In the sixteenth Sb3- site, Sb3- is bonded to six Ca2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SbCa6Zn pentagonal bipyramids. In the seventeenth Sb3- site, Sb3- is bonded in a distorted body-centered cubic geometry to six Ca2+ and two Zn2+ atoms. In the eighteenth Sb3- site, Sb3- is bonded in a distorted body-centered cubic geometry to six Ca2+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4CuSb7 by Materials Project

Zr4CuSb7 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are four inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded in a 9-coordinate geometry to nine Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 3.02–3.11 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 2.97–3.20 Å. In the third Zr+3.50+ site, Zr+3.50+ is bonded in a distorted pentagonal bipyramidal geometry to seven Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.09 Å. In the fourth Zr+3.50+ site, Zr+3.50+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 2.99–3.12 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four Sb+2.14- atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Sb bond lengths. There are six inequivalent Sb+2.14- sites. In the first Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the second Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to four Zr+3.50+, one Cu1+, and three Sb+2.14- atoms. There are two shorter (3.03 Å) and one longer (3.04 Å) Sb–Sb bond lengths. In the third Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the fourth Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the fifth Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the sixth Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to four Zr+3.50+, two equivalent Cu1+, and two equivalent Sb+2.14- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Na(GaSb3)2 by Materials Project

NaBa5(GaSb3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six Sb+2.83- atoms to form NaSb6 octahedra that share corners with six equivalent BaSb6 octahedra, corners with two equivalent BaSb7 pentagonal bipyramids, corners with four equivalent GaSb4 tetrahedra, edges with two equivalent NaSb6 octahedra, faces with two equivalent BaSb6 octahedra, faces with two equivalent BaSb7 pentagonal bipyramids, and faces with two equivalent GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Na–Sb bond distances ranging from 3.40–3.54 Å. There are three 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 two equivalent BaSb6 octahedra, corners with three equivalent NaSb6 octahedra, a cornercorner with one BaSb7 pentagonal bipyramid, corners with two equivalent GaSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with three GaSb4 tetrahedra, a faceface with one NaSb6 octahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Ba–Sb bond distances ranging from 3.37–3.64 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb+2.83- atoms to form BaSb7 pentagonal bipyramids that share corners with two equivalent NaSb6 octahedra, corners with two equivalent BaSb6 octahedra, corners with six GaSb4 tetrahedra, edges with two equivalent BaSb7 pentagonal bipyramids, an edgeedge with one GaSb4 tetrahedra, faces with two equivalent NaSb6 octahedra, and faces with four equivalent BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ba–Sb bond distances ranging from 3.37–3.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Sb+2.83- atoms. There are a spread of Ba–Sb bond distances ranging from 3.67–3.98 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb+2.83- atoms to form GaSb4 tetrahedra that share corners with four equivalent NaSb6 octahedra, corners with three equivalent BaSb7 pentagonal bipyramids, a cornercorner with one GaSb4 tetrahedra, edges with four equivalent BaSb6 octahedra, and an edgeedge with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are two shorter (2.78 Å) and two longer (2.83 Å) Ga–Sb bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Sb+2.83- atoms to form GaSb4 tetrahedra that share corners with four equivalent BaSb6 octahedra, corners with three equivalent BaSb7 pentagonal bipyramids, a cornercorner with one GaSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, an edgeedge with one BaSb7 pentagonal bipyramid, an edgeedge with one GaSb4 tetrahedra, and faces with two equivalent NaSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Ga–Sb bond distances ranging from 2.75–3.00 Å. There are five inequivalent Sb+2.83- sites. In the first Sb+2.83- site, Sb+2.83- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.83- atom. The Sb–Sb bond length is 2.93 Å. In the second Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to one Na1+, four Ba2+, and two Ga3+ atoms. In the third Sb+2.83- site, Sb+2.83- is bonded in a 9-coordinate geometry to two equivalent Na1+, five Ba2+, and two Ga3+ atoms. In the fourth Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to six Ba2+, one Ga3+, and one Sb+2.83- atom. In the fifth Sb+2.83- site, Sb+2.83- is bonded in a 9-coordinate geometry to two equivalent Na1+, six Ba2+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗