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DOE OSTI2020

Materials Data on K3V3O8 by Materials Project

K3V(VO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent VO6 octahedra. There are six shorter (3.06 Å) and six longer (3.34 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.13 Å. There are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All V–O bond lengths are 2.05 Å. In the second V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent VO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two V+4.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and one V+4.33+ atom.

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Materials Data on KVO3 by Materials Project

KVO3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.18 Å. V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent V5+ atoms.

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Materials Data on K3VO4 by Materials Project

K3VO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent O2- atoms to form KO4 tetrahedra that share corners with four equivalent KO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and corners with four equivalent KO4 trigonal pyramids. All K–O bond lengths are 2.63 Å. In the second K1+ site, K1+ is bonded to four equivalent O2- atoms to form distorted KO4 trigonal pyramids that share corners with four equivalent VO4 tetrahedra and corners with eight equivalent KO4 tetrahedra. All K–O bond lengths are 2.76 Å. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with eight equivalent KO4 tetrahedra and corners with four equivalent KO4 trigonal pyramids. All V–O bond lengths are 1.76 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one V5+ atom.

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Materials Data on KV3O8 by Materials Project

KV3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.11 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.43 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one K1+ and three V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms.

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Materials Data on KV4O10 by Materials Project

KV4O10 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two KV4O10 sheets oriented in the (0, 0, 1) direction. K1+ is bonded to six O2- atoms to form distorted edge-sharing KO6 pentagonal pyramids. There are four shorter (2.72 Å) and two longer (2.82 Å) K–O bond lengths. There are two inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.02 Å. In the second V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V+4.75+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.75+ atoms.

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Materials Data on KV13O20 by Materials Project

KV13O20 crystallizes in the triclinic P-1 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 2.72–3.27 Å. There are thirteen inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- atoms to form a mixture of edge, corner, and face-sharing VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of V–O bond distances ranging from 1.98–2.07 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with four VO5 square pyramids, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.96–2.21 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO5 square pyramid, edges with four VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of V–O bond distances ranging from 1.96–2.19 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, edges with four VO6 octahedra, and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of V–O bond distances ranging from 1.95–2.20 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO5 square pyramid, edges with four VO6 octahedra, and edges with three VO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of V–O bond distances ranging from 1.91–2.29 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, edges with four VO6 octahedra, and an edgeedge with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.95–2.19 Å. In the seventh V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO5 square pyramid, edges with four VO6 octahedra, and edges with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.94–2.27 Å. In the eighth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, edges with four VO6 octahedra, and an edgeedge with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.96–2.22 Å. In the ninth V3+ site, V3+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra, edges with three VO6 octahedra, an edgeedge with one VO5 square pyramid, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–55°. There are a spread of V–O bond distances ranging from 1.97–2.15 Å. In the tenth V3+ site, V3+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra, edges with three VO6 octahedra, an edgeedge with one VO5 square pyramid, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are a spread of V–O bond distances ranging from 1.94–2.12 Å. In the eleventh V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, edges with four VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of V–O bond distances ranging from 1.91–2.34 Å. In the twelfth V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, edges with four VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of V–O bond distances ranging from 1.94–2.29 Å. In the thirteenth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with three VO5 square pyramids, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.97–2.26 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the second O2- site, O2- is bonded to four V3+ atoms to form a mixture of edge and corner-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V3+ atoms. In the ninth O2- site, O2- is bonded to four V3+ atoms to form OV4 trigonal pyramids that share a cornercorner with one OV5 square pyramid, a cornercorner with one OKV4 trigonal bipyramid, a cornercorner with one OV4 trigonal pyramid, and an edgeedge with one OV5 square pyramid. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the eleventh O2- site, O2- is bonded to four V3+ atoms to form OV4 trigonal pyramids that share a cornercorner with one OV4 trigonal pyramid and edges with two equivalent OV5 square pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the thirteenth O2- site, O2- is bonded to one K1+ and four V3+ atoms to form distorted OKV4 trigonal bipyramids that share a cornercorner with one OKV4 trigonal bipyramid, corners with two OV4 trigonal pyramids, edges with two equivalent OKV4 trigonal bipyramids, and edges with two OKV4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the fifteenth O2- site, O2- is bonded to one K1+ and four V3+ atoms to form distorted OKV4 trigonal bipyramids that share a cornercorner with one OKV4 trigonal bipyramid, corners with two equivalent OKV4 trigonal pyramids, edges with three OKV4 trigonal bipyramids, and edges with two equivalent OV4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to five V3+ atoms to form OV5 square pyramids that share a cornercorner with one OV4 trigonal pyramid, an edgeedge with one OV5 square pyramid, and edges with three OV4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the eighteenth O2- site, O2- is bonded to one K1+ and four V3+ atoms to form a mixture of distorted edge and corner-sharing OKV4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to five V3+ atoms.

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Materials Data on K3V14O28 by Materials Project

K3V14O28 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.85 Å) and four longer (3.15 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.91 Å) and four longer (3.04 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.73 Å. There are four inequivalent V+3.79+ sites. In the first V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of V–O bond distances ranging from 1.93–2.06 Å. In the second V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–O bond distances ranging from 1.93–2.04 Å. In the third V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–O bond distances ranging from 1.92–2.04 Å. In the fourth V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of V–O bond distances ranging from 1.94–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.79+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three V+3.79+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three V+3.79+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.79+ atoms.

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Materials Data on KVO3 by Materials Project

KVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All K–O bond lengths are 2.72 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent V5+ atoms.

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Materials Data on K2V2O5 by Materials Project

K2V2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.85 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.76–2.57 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.78–1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent V4+ atoms.

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Materials Data on K3VO8 by Materials Project

K3VO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 2.70–3.20 Å. In the second K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with four equivalent VO8 hexagonal bipyramids, corners with four equivalent OK3VO trigonal bipyramids, and edges with two equivalent VO8 hexagonal bipyramids. There are four shorter (2.79 Å) and four longer (2.84 Å) K–O bond lengths. V is bonded to eight O atoms to form distorted VO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids, corners with four equivalent OK3VO trigonal bipyramids, and edges with two equivalent KO8 hexagonal bipyramids. There is four shorter (1.93 Å) and four longer (1.98 Å) V–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five K, one V, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded to three K, one V, and one O atom to form distorted OK3VO trigonal bipyramids that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one VO8 hexagonal bipyramid, corners with ten equivalent OK3VO trigonal bipyramids, and an edgeedge with one OK3VO trigonal bipyramid.

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Materials Data on K2V3O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

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Materials Data on K5V3O10 by Materials Project

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Materials Data on K3V2O12 by Materials Project

K3V2O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.82–3.26 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.82–3.16 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.69–3.17 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.66–2.54 Å. In the second V site, V is bonded in a 2-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.65–2.64 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K, two V, and one O atom. The O–O bond length is 1.44 Å. In the second O site, O is bonded in a linear geometry to two K atoms. In the third O site, O is bonded in a 5-coordinate geometry to two K, two V, and one O atom. The O–O bond length is 1.45 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two K, one V, and one O atom. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded in a water-like geometry to two V atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to two K, one V, and one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. The O–O bond length is 1.43 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom.

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Materials Data on KV6O11 by Materials Project

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Materials Data on KV12O30 by Materials Project

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Materials Data on KVO4 by Materials Project

KVO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.44 Å. V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent K and one V atom. In the second O site, O is bonded in a single-bond geometry to two equivalent K and one V atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent V atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K atoms.

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Materials Data on K2VO6 by Materials Project

K2VO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.09 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–2.98 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.01 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–3.33 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.65–2.73 Å. In the second V site, V is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.67–2.72 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K, two V, and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the third O site, O is bonded in a 1-coordinate geometry to two K, one V, and one O atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four K atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. The O–O bond length is 1.44 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the seventh O site, O is bonded in a distorted water-like geometry to two equivalent K and two V atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to three K, two V, and one O atom. The O–O bond length is 1.47 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one V, and one O atom. The O–O bond length is 1.43 Å. In the eleventh O site, O is bonded in a single-bond geometry to two K and one V atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom.

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Materials Data on KVO2 by Materials Project

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