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DOE OSTI2020

Materials Data on KSbO2 by Materials Project

KSbO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.12 Å. Sb3+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.22 Å) Sb–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sb5O14 by Materials Project

K3Sb5O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.15 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.36 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.31 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, 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 49–58°. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. In the second Sb5+ site, 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 43–58°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the fourth Sb5+ site, 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 34–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three K1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+ and three Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbO3 by Materials Project

KSbO3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.66 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.93 Å) K–O bond lengths. Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to two K1+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OK2Sb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbO3 by Materials Project

KSbO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.68 Å. Sb5+ is bonded to six equivalent O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SbO3 by Materials Project

K3SbO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All K–O bond lengths are 2.64 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.79 Å) and three longer (3.02 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.81 Å) and three longer (2.99 Å) K–O bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.97 Å. O2- is bonded in a 6-coordinate geometry to five K1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sb4O11 by Materials Project

K2Sb4O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.27 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.38 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, 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 48–55°. There are a spread of Sb–O bond distances ranging from 1.98–2.12 Å. In the second Sb5+ site, 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 50–55°. There are a spread of Sb–O bond distances ranging from 1.94–2.15 Å. In the third Sb5+ site, 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 33–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sb2O3 by Materials Project

K4SbO3Sb crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two antimony molecules and two K4SbO3 sheets oriented in the (0, 0, 1) direction. In each K4SbO3 sheet, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All K–O bond lengths are 2.66 Å. In the second K1+ site, K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 3.19 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All K–O bond lengths are 2.95 Å. In the fourth K1+ site, K1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All K–O bond lengths are 2.56 Å. Sb1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.93 Å. O2- is bonded to five K1+ and one Sb1+ atom to form a mixture of distorted face and corner-sharing OK5Sb octahedra. The corner-sharing octahedra tilt angles range from 5–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSb3O5 by Materials Project

KSb3O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. There are three inequivalent Sb3+ sites. In the first 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 second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.27 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbO3 by Materials Project

KSbO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.62 Å) and three longer (2.96 Å) K–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form edge-sharing SbO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Sb–O bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sb5O14 by Materials Project

K3Sb5O14 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.40 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.59 Å) and one longer (3.06 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.35 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Sb–O bond distances ranging from 1.94–2.10 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.10 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbO3 by Materials Project

KSbO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.50–2.86 Å. Sb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.88–2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+ and one Sb5+ atom to form OK3Sb tetrahedra that share corners with five OK3Sb tetrahedra, corners with six equivalent OKSb3 trigonal pyramids, and edges with three OK3Sb tetrahedra. In the second O2- site, O2- is bonded to one K1+ and three equivalent Sb5+ atoms to form distorted OKSb3 trigonal pyramids that share corners with eleven OK3Sb tetrahedra, corners with two equivalent OKSb3 trigonal pyramids, an edgeedge with one OKSb2O tetrahedra, and edges with two equivalent OKSb3 trigonal pyramids. In the third O2- site, O2- is bonded to one K1+, two equivalent Sb5+, and one O2- atom to form distorted OKSb2O tetrahedra that share corners with three equivalent OK3Sb tetrahedra, corners with five equivalent OKSb3 trigonal pyramids, edges with two OK3Sb tetrahedra, and an edgeedge with one OKSb3 trigonal pyramid. The O–O bond length is 1.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbO3 by Materials Project

KSbO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.95 Å. Sb5+ is bonded to five O2- atoms to form edge-sharing SbO5 square pyramids. There are a spread of Sb–O bond distances ranging from 2.07–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb5+, and one O2- atom. The O–O bond length is 1.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSb5O13 by Materials Project

KO13Sb5 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.83 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, 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 50–53°. There are a spread of Sb–O bond distances ranging from 1.93–2.08 Å. In the second Sb5+ site, 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 26–46°. There are a spread of Sb–O bond distances ranging from 1.96–2.19 Å. In the third Sb5+ site, 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 43–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sb2O5 by Materials Project

K4Sb2O5 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.84 Å) and two longer (3.33 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.70 Å) and four longer (2.93 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.77 Å) and four longer (2.83 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted edge-sharing KO6 pentagonal pyramids. There are two shorter (2.68 Å) and four longer (2.94 Å) K–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (2.04 Å) Sb–O bond length. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (2.04 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two Sb3+ atoms. In the second O2- site, O2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge, corner, and face-sharing OK5Sb octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the third O2- site, O2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge, corner, and face-sharing OK5Sb octahedra. The corner-sharing octahedra tilt angles range from 41–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSb5O13 by Materials Project

KO13Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.84 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sb–O bond distances ranging from 1.93–2.08 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of Sb–O bond distances ranging from 1.96–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8SbO3 by Materials Project

K8SbO3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to one Sb2- and three equivalent O2- atoms to form a mixture of distorted edge and corner-sharing KSbO3 tetrahedra. The K–Sb bond length is 3.29 Å. All K–O bond lengths are 2.98 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sb2O5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbO3 by Materials Project

KSbO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.99 Å. Sb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.89–2.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent K1+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Sb5+, and one O2- atom. The O–O bond length is 1.46 Å.

36 MATERIALS SCIENCE↗