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DOE OSTI2020

Materials Data on Sb(SO4)2 by Materials Project

Sb(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.14–2.20 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of S–O bond distances ranging from 1.43–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of S–O bond distances ranging from 1.43–1.53 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbS2O9 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSb(SO4)2 by Materials Project

LiSb(SO4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.50 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four SbO6 octahedra, corners with two SO4 tetrahedra, and edges with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Li–O bond distances ranging from 2.05–2.37 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.15–2.56 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.14–2.64 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.24–2.40 Å. In the fourth Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO6 pentagonal pyramids and corners with six SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.25–2.45 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sb3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSb(SO4)2 by Materials Project

CsSb(SO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.66 Å. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.80 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Sb3+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Sb3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sb3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Sb3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSb(SO4)2 by Materials Project

KSb(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.22 Å. Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.31 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sb3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sb3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6S2O15 by Materials Project

Sb6O7(SO4)2 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. there are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.40 Å. In the second Sb+4.33+ site, Sb+4.33+ 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 2.05–2.28 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.34 Å. S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb+4.33+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2(SO4)3 by Materials Project

Sb2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.29 Å) and three longer (2.31 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 equivalent SO4 tetrahedra. There are three shorter (2.28 Å) and three longer (2.31 Å) Sb–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSb6(SO8)2 by Materials Project

CuSb6O8(SO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuSb6O8(SO4)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Cu–O bond length. There are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.43 Å. In the second Sb+4.33+ site, Sb+4.33+ 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 2.04–2.33 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.34 Å. S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Sb+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbSO4F3 by Materials Project

SbSO4F3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two SbSO4F3 ribbons oriented in the (1, 0, 0) direction. Sb5+ is bonded to two O2- and three F1- atoms to form SbO2F3 square pyramids that share corners with two equivalent SO4 tetrahedra. There is one shorter (1.98 Å) and one longer (2.00 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.86–1.89 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SbO2F3 square pyramids. There are a spread of S–O bond distances ranging from 1.42–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2(SO4)3 by Materials Project

Sb2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.07–2.76 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.18–2.41 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sb3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2(SO4)3 by Materials Project

Sb2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.13–2.62 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–55°. There is one shorter (1.43 Å) and three longer (1.52 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–35°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbSN2O4F3 by Materials Project

N2SbSO4F3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of sixteen ammonia molecules and two SbSO4F3 sheets oriented in the (0, 0, 1) direction. In each SbSO4F3 sheet, Sb3+ is bonded to three O2- and three F1- atoms to form SbO3F3 octahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.06–2.09 Å. All Sb–F bond lengths are 1.88 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent SbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of S–O bond distances ranging from 1.42–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SbSO4F3 by Materials Project

Na2SbSO4F3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent NaO4F2 octahedra. There are two shorter (2.43 Å) and two longer (2.48 Å) Na–O bond lengths. Both Na–F bond lengths are 2.45 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are two shorter (2.49 Å) and two longer (2.50 Å) Na–O bond lengths. There are two shorter (2.40 Å) and two longer (2.85 Å) Na–F bond lengths. Sb3+ is bonded in a 5-coordinate geometry to two equivalent O2- and three F1- atoms. Both Sb–O bond lengths are 2.49 Å. All Sb–F bond lengths are 2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb3+, and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2(SO4)3 by Materials Project

Sb2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.24–2.33 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.19–2.36 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sb3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Sb4(SO4)3 by Materials Project

La6Sb4O12S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The La–S bond length is 3.05 Å. There are a spread of La–O bond distances ranging from 2.40–2.56 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The La–S bond length is 3.04 Å. There are a spread of La–O bond distances ranging from 2.41–2.56 Å. Sb3+ is bonded in a 3-coordinate geometry to one S2- and three O2- atoms. The Sb–S bond length is 3.19 Å. There are a spread of Sb–O bond distances ranging from 2.03–2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six La3+ atoms to form SLa6 octahedra that share corners with twelve OLa3Sb tetrahedra and edges with twelve OLa3Sb tetrahedra. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Sb3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Sb3+ atom to form distorted OLa3Sb tetrahedra that share a cornercorner with one SLa6 octahedra, corners with nine OLa3Sb tetrahedra, an edgeedge with one SLa6 octahedra, and edges with four OLa3Sb tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded to three La3+ and one Sb3+ atom to form distorted OLa3Sb tetrahedra that share a cornercorner with one SLa6 octahedra, corners with nine OLa3Sb tetrahedra, an edgeedge with one SLa6 octahedra, and edges with four OLa3Sb tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the third O2- site, O2- is bonded to three La3+ and one Sb3+ atom to form OLa3Sb tetrahedra that share a cornercorner with one SLa6 octahedra, corners with nine OLa3Sb tetrahedra, an edgeedge with one SLa6 octahedra, and edges with four OLa3Sb tetrahedra. The corner-sharing octahedral tilt angles are 58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbCSO7 by Materials Project

NaCSbSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.60 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.22–1.37 Å. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.45 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Sb3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2PS2O13 by Materials Project

Sb2PS2O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ 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 2.02–2.48 Å. In the second Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 square pyramids that share a cornercorner with one PO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.44 Å. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+, one S6+, and one O2- atom. The O–O bond length is 3.04 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of O–O bond distances ranging from 2.89–3.25 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+, one P4+, and one O2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ and two equivalent O2- atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+, one S6+, and one O2- atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sb5+ and one P4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+, one S6+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4S3N6(OF)12 by Materials Project

(N2)3Sb4(SO4)3F12 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of eighteen ammonia molecules; two Sb4(SO4)3F12 clusters; and one Sb4(SO4)3F12 ribbon oriented in the (1, 0, 0) direction. In each Sb4(SO4)3F12 cluster, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to two O2- and three F1- atoms to form distorted SbO2F3 square pyramids that share corners with two SO4 tetrahedra. There are one shorter (2.33 Å) and one longer (2.48 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.90–1.93 Å. In the second Sb5+ site, Sb5+ is bonded to two O2- and three F1- atoms to form distorted SbO2F3 square pyramids that share corners with two SO4 tetrahedra. There are one shorter (2.37 Å) and one longer (2.47 Å) Sb–O bond lengths. There is one shorter (1.90 Å) and two longer (1.92 Å) Sb–F bond length. In the third Sb5+ site, Sb5+ is bonded to two O2- and three F1- atoms to form distorted SbO2F3 trigonal bipyramids that share corners with two SO4 tetrahedra. There is one shorter (1.99 Å) and one longer (2.00 Å) Sb–O bond length. There is two shorter (1.88 Å) and one longer (1.89 Å) Sb–F bond length. In the fourth Sb5+ site, Sb5+ is bonded to three O2- and three F1- atoms to form SbO3F3 octahedra that share corners with three SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. There is one shorter (1.90 Å) and two longer (1.91 Å) Sb–F bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SbO3F3 octahedra and corners with two SbO2F3 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SbO3F3 octahedra, a cornercorner with one SbO2F3 square pyramid, and a cornercorner with one SbO2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of S–O bond distances ranging from 1.43–1.58 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SbO3F3 octahedra, a cornercorner with one SbO2F3 square pyramid, and a cornercorner with one SbO2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.42–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb5+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one S2- atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the Sb4(SO4)3F12 ribbon, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form SbO2F4 octahedra that share a cornercorner with one SbO3F3 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (2.00 Å) and one longer (2.02 Å) Sb–O bond lengths. There are three shorter (1.88 Å) and one longer (2.20 Å) Sb–F bond lengths. In the second Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form SbO2F4 octahedra that share a cornercorner with one SbO3F3 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.88–2.18 Å. In the third Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form SbO2F4 octahedra that share a cornercorner with one SbO3F3 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. Both Sb–O bond lengths are 2.01 Å. There are a spread of Sb–F bond distances ranging from 1.88–2.20 Å. In the fourth Sb5+ site, Sb5+ is bonded to three O2- and three F1- atoms to form distorted SbO3F3 octahedra that share corners with three SbO2F4 octahedra and corners with three SO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sb–O bond distances ranging from 2.56–2.67 Å. There are two shorter (2.10 Å) and one longer (2.12 Å) Sb–F bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of S–O bond distances ranging from 1.43–1.57 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of S–O bond distances ranging from 1.43–1.56 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of S–O bond distances ranging from 1.42–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S2- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one S2- atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to two Sb5+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗