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DOE OSTI2020

Materials Data on SbO2 by Materials Project

SbO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share a cornercorner with one SbO4 trigonal pyramid and edges with three SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.17 Å. In the second Sb site, Sb is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the third Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.12 Å. In the fourth Sb site, Sb is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.00 Å) and one longer (2.08 Å) Sb–O bond lengths. In the fifth Sb site, Sb is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. In the sixth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share a cornercorner with one SbO4 trigonal pyramid and edges with three SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. In the seventh Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.15 Å. In the eighth Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.17 Å. In the ninth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO4 trigonal pyramids and an edgeedge with one SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.22 Å. In the tenth Sb site, Sb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.63 Å. In the eleventh Sb site, Sb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.69 Å. In the twelfth Sb site, Sb is bonded to four O atoms to form distorted corner-sharing SbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–68°. There are a spread of Sb–O bond distances ranging from 1.95–2.59 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Sb atoms. In the second O site, O is bonded in a water-like geometry to two Sb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Sb atoms. In the fourth O site, O is bonded in a water-like geometry to two Sb atoms. In the fifth O site, O is bonded in a water-like geometry to two Sb atoms. In the sixth O site, O is bonded in a water-like geometry to two Sb atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the ninth O site, O is bonded in a water-like geometry to two Sb atoms. In the tenth O site, O is bonded in a water-like geometry to two Sb atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to three Sb atoms. In the twelfth O site, O is bonded in a water-like geometry to two Sb atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to three Sb atoms. In the fourteenth O site, O is bonded in a water-like geometry to two Sb atoms. In the fifteenth O site, O is bonded in a water-like geometry to two Sb atoms. In the sixteenth O site, O is bonded in a water-like geometry to two Sb atoms. In the seventeenth O site, O is bonded in a distorted water-like geometry to three Sb atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to three Sb atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the twentieth O site, O is bonded in a distorted T-shaped geometry to three Sb atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the twenty-third O site, O is bonded in a water-like geometry to two Sb atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSb3(P3O10)2 by Materials Project

LiSb3(P3O10)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.82 Å) and two longer (2.91 Å) Li–O bond lengths. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 tetrahedra that share corners with four PO4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.22 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.22–2.34 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.21–2.40 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra, a cornercorner with one SbO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra, a cornercorner with one SbO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSb2O5 by Materials Project

ZnSb2O5 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.35 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.88–1.94 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to five O2- atoms to form distorted SbO5 trigonal bipyramids that share corners with three SbO5 trigonal bipyramids and corners with two equivalent SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 1.88–2.07 Å. In the second Sb4+ site, Sb4+ is bonded to four O2- atoms to form SbO4 trigonal pyramids that share corners with two equivalent SbO5 trigonal bipyramids and corners with two equivalent SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 1.92–2.51 Å. In the third Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.91–2.44 Å. In the fourth Sb4+ site, Sb4+ is bonded to five O2- atoms to form distorted corner-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.89–2.20 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sb4+ atoms. In the second O2- site, O2- is bonded to two equivalent Zn2+ and two Sb4+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Zn2+ and two equivalent Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Sb2O5 by Materials Project

Rb4Sb2O5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.88 Å) and four longer (2.97 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.97 Å) and two longer (3.45 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.89 Å) and four longer (3.03 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 pentagonal pyramids that share corners with two equivalent SbO4 tetrahedra and edges with two equivalent RbO6 pentagonal pyramids. There are two shorter (2.87 Å) and four longer (3.02 Å) Rb–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to four O2- atoms to form SbO4 tetrahedra that share corners with two equivalent RbO6 pentagonal pyramids and corners with two equivalent SbO4 tetrahedra. There are two shorter (1.94 Å) and two longer (2.12 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Sb–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Rb1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing ORb5Sb octahedra. The corner-sharing octahedra tilt angles range from 41–68°. In the second O2- site, O2- is bonded to five Rb1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing ORb5Sb octahedra. The corner-sharing octahedra tilt angles range from 41–69°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Rb1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sb2O5 by Materials Project

K4Sb2O5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.72 Å) and four longer (2.82 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are four shorter (2.82 Å) and two longer (3.36 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.71 Å) and four longer (2.93 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent SbO4 tetrahedra and edges with two equivalent KO6 pentagonal pyramids. There are two shorter (2.70 Å) and four longer (2.91 Å) K–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to four O2- atoms to form SbO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and corners with two equivalent SbO4 tetrahedra. There are two shorter (1.93 Å) and two longer (2.09 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Sb–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing OK5Sb octahedra. The corner-sharing octahedra tilt angles range from 42–65°. In the second O2- site, O2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing OK5Sb octahedra. The corner-sharing octahedra tilt angles range from 42–65°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb26O53 by Materials Project

Sb26O53 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Sb+4.08+ sites. In the first Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.67 Å. In the second Sb+4.08+ site, Sb+4.08+ is bonded to five O2- atoms to form distorted edge-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.92–1.98 Å. In the third Sb+4.08+ site, Sb+4.08+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.24 Å. In the fourth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the fifth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.26 Å. In the sixth Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.67 Å. In the seventh Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.23 Å) Sb–O bond lengths. In the eighth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the ninth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.24 Å. In the tenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. In the eleventh Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.24 Å. In the twelfth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the thirteenth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.25 Å. In the fourteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (2.01 Å) and two longer (2.05 Å) Sb–O bond lengths. In the fifteenth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.30 Å. In the sixteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the seventeenth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.25 Å. In the eighteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (2.01 Å) and two longer (2.05 Å) Sb–O bond lengths. In the nineteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the twentieth Sb+4.08+ site, Sb+4.08+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.27 Å. In the twenty-first Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. In the twenty-second Sb+4.08+ site, Sb+4.08+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–68°. There are a spread of Sb–O bond distances ranging from 1.99–2.26 Å. In the twenty-third Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.94–2.13 Å. In the twenty-fourth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.15 Å. In the twenty-fifth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO4 trigonal pyramids and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.96–2.15 Å. In the twenty-sixth Sb+4.08+ site, Sb+4.08+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.74 Å. There are fifty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sb+4.08+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.08+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb+4.08+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sb+4.08+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Sb+4.08+ and one O2- atom. The O–O bond length is 1.46 Å. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirty-fifth O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sb+4.08+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+4.08+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+4.08+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the forty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.08+ and one O2- atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb+4.08+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+4.08+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the fiftieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb+4.08+ atoms. In the fifty-first O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the fifty-second O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the fifty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLi2B3Sb2O9 by Materials Project

RbLi2B3Sb2O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.49 Å. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three equivalent SbO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.43 Å) B–O bond length. Sb3+ is bonded to four O2- atoms to form SbO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.03–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Li1+, one B3+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Li1+, one B3+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, two equivalent Li1+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4SbO4 by Materials Project

Rb4SbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.13 Å. In the second Rb site, Rb is bonded to four O atoms to form distorted RbO4 trigonal pyramids that share corners with four equivalent SbO4 tetrahedra and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.80–2.92 Å. In the third Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.40 Å. In the fourth Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.54 Å. Sb is bonded to four O atoms to form SbO4 tetrahedra that share corners with four equivalent RbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 1.96–2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to five Rb and one Sb atom. In the second O site, O is bonded in a 6-coordinate geometry to five Rb and one Sb atom. In the third O site, O is bonded in a 5-coordinate geometry to five Rb and one Sb atom. In the fourth O site, O is bonded in a 6-coordinate geometry to five Rb and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12SbO20 by Materials Project

Bi12SbO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Bi+2.92+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one SbO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.65 Å. Sb5+ is bonded to four equivalent O2- atoms to form SbO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Sb–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Bi+2.92+ and one Sb5+ atom to form corner-sharing OBi3Sb tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+2.92+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+2.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSbClO2 by Materials Project

BaSbO2Cl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.76 Å. There are two shorter (3.21 Å) and two longer (3.40 Å) Ba–Cl bond lengths. Sb3+ is bonded to four equivalent O2- atoms to form distorted edge-sharing SbO4 trigonal pyramids. All Sb–O bond lengths are 2.11 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Sb3+ atoms to form distorted OBa2Sb2 tetrahedra that share corners with four equivalent OBa2Sb2 tetrahedra, corners with eight equivalent ClBa4 tetrahedra, and edges with four equivalent OBa2Sb2 tetrahedra. Cl1- is bonded to four equivalent Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with four equivalent ClBa4 tetrahedra, corners with sixteen equivalent OBa2Sb2 tetrahedra, and edges with four equivalent ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4O5F2 by Materials Project

Sb4O5F2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one Sb4O5F2 ribbon oriented in the (0, 1, 0) direction. there are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.09–2.67 Å. The Sb–F bond length is 2.63 Å. In the second Sb3+ site, Sb3+ is bonded to four O2- and one F1- atom to form distorted corner-sharing SbO4F square pyramids. There are a spread of Sb–O bond distances ranging from 2.04–2.70 Å. The Sb–F bond length is 2.10 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 1.97–2.31 Å. The Sb–F bond length is 2.08 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.32 Å. In the fifth Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.07–2.27 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.98 Å) and one longer (2.03 Å) Sb–O bond lengths. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.04–2.66 Å. The Sb–F bond length is 2.09 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to two O2- and one F1- atom. There are one shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. The Sb–F bond length is 2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4IO6 by Materials Project

Sb4O6I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sb+3.25+ sites. In the first Sb+3.25+ site, Sb+3.25+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.02–2.22 Å. In the second Sb+3.25+ site, Sb+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.20 Å. Both Sb–I bond lengths are 3.65 Å. In the third Sb+3.25+ site, Sb+3.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.18 Å. In the fourth Sb+3.25+ site, Sb+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- and three equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.18 Å. There are one shorter (3.61 Å) and two longer (3.65 Å) Sb–I bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ and one I1- atom. The O–I bond length is 3.62 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and two equivalent I1- atoms. There are one shorter (3.69 Å) and one longer (3.79 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and three equivalent I1- atoms. There are one shorter (3.63 Å) and two longer (4.06 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ and two equivalent I1- atoms. Both O–I bond lengths are 3.90 Å. I1- is bonded in a 4-coordinate geometry to five Sb+3.25+, eight O2-, and three equivalent I1- atoms. There are one shorter (4.10 Å) and two longer (4.17 Å) I–I bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4BrO6 by Materials Project

Sb4O6Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sb+3.25+ sites. In the first Sb+3.25+ site, Sb+3.25+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.02–2.20 Å. In the second Sb+3.25+ site, Sb+3.25+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two equivalent Br1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.20 Å. Both Sb–Br bond lengths are 3.41 Å. In the third Sb+3.25+ site, Sb+3.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.16 Å. In the fourth Sb+3.25+ site, Sb+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ and one Br1- atom. The O–Br bond length is 3.54 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and two equivalent Br1- atoms. There are one shorter (3.45 Å) and one longer (3.63 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and one Br1- atom. The O–Br bond length is 3.44 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. Br1- is bonded in a 4-coordinate geometry to two equivalent Sb+3.25+ and four O2- atoms.

36 MATERIALS SCIENCE↗