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All sourcesNASA NTRSDOE OSTI
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(S2O7)3 by Materials Project

Sb2(S2O7)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sb2(S2O7)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.11–2.60 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.64 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.63 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.68 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.70 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.62 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.66 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond 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 120 degrees geometry to one Sb3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond 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 bent 120 degrees geometry to two S6+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one S6+ 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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.77 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.64 Å. There are three 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 1.47–1.51 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 1.45–1.54 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond 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 bent 120 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 distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees 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 single-bond geometry to one Sb3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2S2O by Materials Project

Sb2S2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sb2S2O sheet oriented in the (-1, 0, 1) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.08 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.19 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to one S2- and three O2- atoms. The Sb–S bond length is 2.53 Å. There are a spread of Sb–O bond distances ranging from 2.05–2.18 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to one S2- and three O2- atoms. The Sb–S bond length is 2.51 Å. There are a spread of Sb–O bond distances ranging from 2.05–2.20 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2S2O9 by Materials Project

Sb2S2O9 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.58 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond 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 single-bond geometry to one Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
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 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 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 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 Sb2(SO4)3 by Materials Project

Sb2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.24 Å) and three longer (2.33 Å) Sb–O bond lengths. 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 22–40°. There is two shorter (1.48 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 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.

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 Sb2S2O by Materials Project

Sb2S2O crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sb2S2O sheets oriented in the (1, 0, 0) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to one S2- and three equivalent O2- atoms. The Sb–S bond length is 2.53 Å. There are one shorter (2.06 Å) and two longer (2.17 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–2.87 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2S4O15 by Materials Project

Sb2S4O15 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.76 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.82 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.67 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 1.43–1.55 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.64 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 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 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 single-bond geometry to one Sb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Sb3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Sb3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond 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. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ 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 SbSO6 by Materials Project

SbSO6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two SbSO6 ribbons oriented in the (1, 0, 1) direction. Sb is bonded to five O atoms to form SbO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.92–2.09 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to 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 single-bond geometry to one Sb atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗