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DOE OSTI2020

Materials Data on V2ZnO4 by Materials Project

ZnV2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.04 Å) and two longer (2.10 Å) V–O bond lengths. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.07 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six VO6 octahedra. There are two shorter (2.03 Å) and four longer (2.07 Å) V–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are one shorter (2.00 Å) and three longer (2.01 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three V3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OV3Zn trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2Zn2O7 by Materials Project

Zn2V2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.35 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V5+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2ZnO5 by Materials Project

V2ZnO5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. V4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. Zn2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent V4+ and two equivalent Zn2+ atoms to form corner-sharing OV2Zn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent V4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2ZnO4 by Materials Project

ZnV2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.92–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.95–2.12 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.23–2.65 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.19–2.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids.

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DOE OSTI2020

Materials Data on V2ZnO4 by Materials Project

ZnV2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ 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 50–62°. There are a spread of V–O bond distances ranging from 1.97–2.12 Å. In the second V3+ site, V3+ 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 50–62°. There are a spread of V–O bond distances ranging from 1.97–2.11 Å. Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.23–2.43 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three V3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded to three equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OV3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to three equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OV3Zn2 trigonal bipyramids.

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Materials Data on VZnO2 by Materials Project

VZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V2+ sites. In the first V2+ site, V2+ 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 49–51°. There are a spread of V–O bond distances ranging from 1.99–2.19 Å. In the second V2+ site, V2+ 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 49–51°. There are a spread of V–O bond distances ranging from 2.04–2.21 Å. In the third V2+ site, V2+ 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 49–51°. There are a spread of V–O bond distances ranging from 2.04–2.19 Å. In the fourth V2+ site, V2+ 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 49–51°. There are a spread of V–O bond distances ranging from 1.99–2.19 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.50 Å. In the second Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.52 Å. In the third Zn2+ site, Zn2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.70 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three V2+ and one Zn2+ atom to form distorted corner-sharing OV3Zn trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three V2+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V2+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded to three V2+ and one Zn2+ atom to form distorted corner-sharing OV3Zn trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three V2+ and three Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three V2+ and three Zn2+ atoms.

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Materials Data on V4ZnO8 by Materials Project

V4ZnO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, edges with four VO6 octahedra, and edges with two equivalent ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.80–2.28 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with four VO6 octahedra, and a faceface with one ZnO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of V–O bond distances ranging from 1.80–2.22 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent ZnO5 square pyramids, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 1.91–2.10 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with four VO6 octahedra, and an edgeedge with one ZnO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.96–2.19 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with six VO6 octahedra, edges with three VO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–56°. There are a spread of Zn–O bond distances ranging from 2.05–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded to three V+3.50+ and one Zn2+ atom to form OV3Zn trigonal pyramids that share corners with two equivalent OV3Zn trigonal pyramids, edges with two equivalent OV3Zn2 square pyramids, and edges with two equivalent OV3Zn2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.50+ atoms. In the sixth O2- site, O2- is bonded to three V+3.50+ and two equivalent Zn2+ atoms to form distorted OV3Zn2 trigonal bipyramids that share corners with two equivalent OV3Zn2 square pyramids, an edgeedge with one OV3Zn2 square pyramid, edges with two equivalent OV3Zn2 trigonal bipyramids, and edges with two equivalent OV3Zn trigonal pyramids. In the seventh O2- site, O2- is bonded to three V+3.50+ and two equivalent Zn2+ atoms to form OV3Zn2 square pyramids that share corners with two equivalent OV3Zn2 trigonal bipyramids, edges with two equivalent OV3Zn2 square pyramids, an edgeedge with one OV3Zn2 trigonal bipyramid, and edges with two equivalent OV3Zn trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.50+ atoms.

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Materials Data on V2ZnO4 by Materials Project

ZnV2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five ZnO6 pentagonal pyramids, edges with six VO6 octahedra, an edgeedge with one ZnO6 pentagonal pyramid, and a faceface with one ZnO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 2.03–2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent ZnO6 pentagonal pyramids, edges with six VO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent VO6 octahedra, edges with six VO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–15°. There are two shorter (2.10 Å) and four longer (2.28 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with twelve VO6 octahedra, edges with two equivalent ZnO6 pentagonal pyramids, and faces with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are two shorter (2.10 Å) and four longer (2.30 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the second O2- site, O2- is bonded to three V3+ and one Zn2+ atom to form OV3Zn trigonal pyramids that share corners with four equivalent OV3Zn2 trigonal bipyramids, corners with three equivalent OV3Zn trigonal pyramids, and edges with four equivalent OV3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded to three V3+ and two Zn2+ atoms to form distorted OV3Zn2 trigonal bipyramids that share corners with five equivalent OV3Zn2 trigonal bipyramids, corners with two equivalent OV3Zn trigonal pyramids, edges with four equivalent OV3Zn2 trigonal bipyramids, and edges with two equivalent OV3Zn trigonal pyramids.

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Materials Data on V4ZnO8 by Materials Project

V4ZnO8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with six VO6 octahedra. There is two shorter (1.97 Å) and four longer (2.00 Å) V–O bond length. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent ZnO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All V–O bond lengths are 2.07 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent VO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Zn–O bond lengths are 2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V+3.50+ atoms.

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DOE OSTI2020

Materials Data on VZnO2 by Materials Project

VZnO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one VZnO2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.98–2.13 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.14 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. In the fourth V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.98–2.06 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.07 Å) and one longer (2.36 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.06 Å) and one longer (2.36 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.86–2.16 Å. In the fourth Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.86–2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three V2+ and one Zn2+ atom. In the second O2- site, O2- is bonded to three V2+ and two equivalent Zn2+ atoms to form OV3Zn2 square pyramids that share corners with three OV3Zn trigonal pyramids, edges with four OV3Zn2 square pyramids, and edges with three OV2Zn2 trigonal pyramids. In the third O2- site, O2- is bonded to three V2+ and two equivalent Zn2+ atoms to form OV3Zn2 square pyramids that share corners with four OV3Zn trigonal pyramids, edges with four OV3Zn2 square pyramids, and edges with three OV2Zn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to three V2+ and one Zn2+ atom to form distorted OV3Zn trigonal pyramids that share corners with three OV3Zn2 square pyramids, corners with three OV3Zn trigonal pyramids, and an edgeedge with one OV2Zn2 trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded to two equivalent V2+ and two Zn2+ atoms to form OV2Zn2 trigonal pyramids that share corners with two equivalent OV3Zn2 square pyramids, corners with three OV3Zn trigonal pyramids, edges with three OV3Zn2 square pyramids, and an edgeedge with one OV3Zn trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded to two equivalent V2+ and two Zn2+ atoms to form OV2Zn2 trigonal pyramids that share corners with two equivalent OV3Zn2 square pyramids, corners with two equivalent OV2Zn2 trigonal pyramids, and edges with three OV3Zn2 square pyramids.

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Materials Data on V4ZnO10 by Materials Project

V4ZnO10 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.61–2.08 Å. In the second V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–2.01 Å. Zn2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent V+4.50+ and two equivalent Zn2+ atoms to form corner-sharing OV2Zn2 tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three V+4.50+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and two equivalent Zn2+ atoms.

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Materials Data on V5ZnO7 by Materials Project

V5ZnO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of V–O bond distances ranging from 2.07–2.28 Å. In the second V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. There are a spread of V–O bond distances ranging from 2.06–2.44 Å. In the third V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.13 Å) and four longer (2.15 Å) V–O bond lengths. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.04 Å) and four longer (2.36 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five V+2.40+ atoms to form OV5 square pyramids that share corners with two equivalent OV6 octahedra, a cornercorner with one OV5 square pyramid, corners with two equivalent OV2Zn2 tetrahedra, corners with four equivalent OV3Zn2 trigonal bipyramids, edges with five equivalent OV6 octahedra, edges with two equivalent OV5 square pyramids, and an edgeedge with one OV3Zn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded to two equivalent V+2.40+ and two equivalent Zn2+ atoms to form OV2Zn2 tetrahedra that share corners with two equivalent OV6 octahedra, corners with four equivalent OV5 square pyramids, corners with two equivalent OV2Zn2 tetrahedra, corners with eight equivalent OV3Zn2 trigonal bipyramids, and edges with two equivalent OV3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded to six V+2.40+ atoms to form OV6 octahedra that share corners with two equivalent OV6 octahedra, corners with two equivalent OV5 square pyramids, a cornercorner with one OV2Zn2 tetrahedra, a cornercorner with one OV3Zn2 trigonal bipyramid, edges with five equivalent OV6 octahedra, edges with five equivalent OV5 square pyramids, and edges with two equivalent OV3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to three V+2.40+ and two equivalent Zn2+ atoms to form distorted OV3Zn2 trigonal bipyramids that share a cornercorner with one OV6 octahedra, corners with four equivalent OV5 square pyramids, corners with four equivalent OV2Zn2 tetrahedra, corners with two equivalent OV3Zn2 trigonal bipyramids, edges with two equivalent OV6 octahedra, an edgeedge with one OV5 square pyramid, an edgeedge with one OV2Zn2 tetrahedra, and edges with three equivalent OV3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2Zn2O5 by Materials Project

V2Zn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.93–2.34 Å. In the second V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.33 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.64 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two V3+ and four Zn2+ atoms. In the second O2- site, O2- is bonded to two equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV2Zn2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent V3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OV2Zn2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent V3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OV2Zn2 tetrahedra.

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DOE OSTI2020

Materials Data on VZnO2 by Materials Project

VZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of V–O bond distances ranging from 1.79–1.98 Å. In the third V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–O bond distances ranging from 1.80–2.02 Å. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.01 Å. In the second Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.08 Å. In the third Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.09 Å. In the fourth Zn2+ site, Zn2+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (1.97 Å) and one longer (2.26 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V2+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V2+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent V2+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VZnO3 by Materials Project

VZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent ZnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.89 Å. Zn2+ is bonded to twelve equivalent O2- atoms to form ZnO12 cuboctahedra that share corners with twelve equivalent ZnO12 cuboctahedra, faces with six equivalent ZnO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Zn–O bond lengths are 2.67 Å. O2- is bonded in a distorted linear geometry to two equivalent V4+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V4ZnO10 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

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2Zn3O7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2ZnO4 by Materials Project

36 MATERIALS SCIENCE↗