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DOE OSTI2020

Materials Data on SbO2 by Materials Project

SbO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are two shorter (1.99 Å) and four longer (2.07 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form distorted edge-sharing SbO6 octahedra. There are four shorter (2.34 Å) and two longer (2.40 Å) Sb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Sb atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO2 by Materials Project

SbO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sb is bonded to six equivalent O atoms to form edge-sharing SbO6 octahedra. All Sb–O bond lengths are 2.19 Å. O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2O5 by Materials Project

Sb2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–29°. There are a spread of Sb–O bond distances ranging from 1.92–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
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 SbO2 by Materials Project

SbO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sb sites. In the first Sb site, Sb is bonded to five O atoms to form distorted SbO5 square pyramids that share a cornercorner with one SbO6 octahedra, a cornercorner with one SbO4 trigonal pyramid, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Sb–O bond distances ranging from 2.00–2.56 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share a cornercorner with one SbO5 square pyramid, corners with three equivalent SbO4 trigonal pyramids, and edges with two SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.19 Å. In the third 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 1.99–2.61 Å. In the fourth Sb site, Sb is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (1.99 Å) and one longer (2.11 Å) Sb–O bond lengths. In the fifth 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 1.95–2.13 Å. In the sixth Sb site, Sb is bonded to four O atoms to form SbO4 trigonal pyramids that share corners with five SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Sb–O bond distances ranging from 2.11–2.15 Å. In the seventh Sb site, Sb is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (1.99 Å) and one longer (2.12 Å) Sb–O bond lengths. In the eighth 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 1.95–2.13 Å. In the ninth 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 1.99–2.15 Å. In the tenth Sb site, Sb is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are two shorter (2.01 Å) and one longer (2.17 Å) Sb–O bond lengths. In the eleventh 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 1.99–2.15 Å. In the twelfth 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 1.98–2.17 Å. In the thirteenth 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 1.98–2.16 Å. In the fourteenth Sb site, Sb is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are two shorter (1.99 Å) and one longer (2.16 Å) Sb–O bond lengths. In the fifteenth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share edges with two SbO6 octahedra and an edgeedge with one SbO5 square pyramid. There are a spread of Sb–O bond distances ranging from 2.02–2.08 Å. In the sixteenth 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 1.91–2.68 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three 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 distorted T-shaped geometry to three Sb atoms. In the fifth O site, O is bonded in a bent 150 degrees 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 trigonal planar 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 1-coordinate geometry to three 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 distorted trigonal non-coplanar geometry to three Sb atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two 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 bent 120 degrees geometry to two Sb atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to three Sb atoms. In the nineteenth O site, O is bonded in a water-like geometry to two Sb atoms. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the twenty-first O site, O is bonded in a water-like geometry to two Sb atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the twenty-fourth O site, O is bonded in a water-like geometry to two Sb atoms. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the twenty-seventh O site, O is bonded in an L-shaped geometry to two Sb atoms. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the thirtieth O site, O is bonded in a distorted water-like geometry to three Sb atoms. In the thirty-first O site, O is bonded in a trigonal planar geometry to three Sb atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO2 by Materials Project

SbO2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two SbO2 sheets oriented in the (0, 0, 1) direction. there are four 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 two equivalent SbO6 octahedra and edges with four SbO5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 2.07–2.28 Å. In the second Sb site, Sb is bonded to five O atoms to form distorted SbO5 square pyramids that share corners with two equivalent SbO6 octahedra and edges with four SbO5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 2.08–2.28 Å. In the third Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO5 square pyramids and edges with four SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. In the fourth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO5 square pyramids and edges with four SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Sb atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Sb atoms. In the third O site, O is bonded in a 3-coordinate geometry to three Sb atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to three Sb atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Sb atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Sb atoms. In the seventh O site, O is bonded in a water-like geometry to two equivalent Sb atoms. In the eighth O site, O is bonded in a water-like geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3O8 by Materials Project

Sb3O8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. In the second Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.12 Å. In the third Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Sb–O bond distances ranging from 1.95–2.16 Å. In the fourth Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.13 Å. In the fifth Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the seventh O site, O is bonded in a water-like geometry to two Sb atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the eleventh O site, O is bonded in a water-like geometry to two Sb atoms. In the twelfth O site, O is bonded in a water-like geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO4 by Materials Project

SbO4 is Upper Bainite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of eight water molecules and one SbO3 framework. In the SbO3 framework, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.99 Å) and four longer (2.00 Å) Sb–O bond length. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. All Sb–O bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3O14 by Materials Project

(Sb3O13)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Sb3O13 framework. In the Sb3O13 framework, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.97–2.15 Å. In the second Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.94–2.21 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the second O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the third O site, O is bonded in a single-bond geometry to one Sb atom. In the fourth O site, O is bonded in a water-like geometry to one Sb and one O atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a single-bond geometry to one Sb atom. In the seventh O site, O is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3O7 by Materials Project

Sb3O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.68 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There is two shorter (1.95 Å) and four longer (2.01 Å) Sb–O bond length. In the third Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are two shorter (1.96 Å) and four longer (2.06 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Sb atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to four Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2O7 by Materials Project

Sb2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Sb and one O atom. The O–O bond length is 2.07 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2O3 by Materials Project

Sb2O3 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 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.60 Å. In the second Sb3+ site, Sb3+ 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 1.99–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2O3 by Materials Project

Sb2O3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are two shorter (2.01 Å) and one longer (2.04 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.01 Å) and one longer (2.05 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ 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 2.01–2.67 Å. In the fourth Sb3+ site, Sb3+ 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 2.00–2.71 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb5O14 by Materials Project

(Sb5O13)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Sb5O13 framework. In the Sb5O13 framework, there are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Sb–O bond distances ranging from 1.93–2.18 Å. In the second Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. In the third Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.08 Å. There are seven 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 bent 150 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Sb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3O14 by Materials Project

(Sb3O11)2(O2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules, two water molecules, and one Sb3O11 framework. In the Sb3O11 framework, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.93–2.22 Å. In the second Sb site, Sb is bonded to five O atoms to form SbO5 trigonal bipyramids that share corners with three equivalent SbO6 octahedra and an edgeedge with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Sb–O bond distances ranging from 1.89–2.16 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.40 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. 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 water-like geometry to one Sb and one O atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6O13 by Materials Project

Sb6O13 crystallizes in the orthorhombic Imm2 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 to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Sb–O bond distances ranging from 1.96–2.00 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sb+4.33+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sb+4.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb+4.33+ atoms. 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 bent 120 degrees geometry to two equivalent Sb+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO3 by Materials Project

SbO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sb is bonded to six equivalent O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Sb–O bond lengths are 2.00 Å. O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗