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DOE OSTI2020

Materials Data on V3(PO4)2 by Materials Project

V3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO5 square pyramids, corners with six equivalent PO4 tetrahedra, and edges with two equivalent VO5 square pyramids. There are four shorter (2.21 Å) and two longer (2.22 Å) V–O bond lengths. In the second V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one VO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–O bond distances ranging from 2.11–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with three equivalent VO5 square pyramids, and an edgeedge with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two V2+ and one P5+ atom.

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DOE OSTI2020

Materials Data on V7(PO4)6 by Materials Project

V7(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+2.57+ sites. In the first V+2.57+ site, V+2.57+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.94–2.15 Å. In the second V+2.57+ site, V+2.57+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with five PO4 tetrahedra, and edges with two VO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of V–O bond distances ranging from 2.06–2.12 Å. In the third V+2.57+ site, V+2.57+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of V–O bond distances ranging from 2.01–2.18 Å. In the fourth V+2.57+ site, V+2.57+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with six PO4 tetrahedra, and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of V–O bond distances ranging from 2.12–2.30 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five VO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+2.57+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V+2.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+2.57+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+2.57+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two V+2.57+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V+2.57+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+2.57+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+2.57+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+2.57+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.57+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+2.57+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+2.57+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V3(PO4)2 by Materials Project

V3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.12–2.74 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form VO5 square pyramids that share a cornercorner with one VO5 square pyramid and corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.07–2.25 Å. In the third V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO5 square pyramid, corners with five PO4 tetrahedra, and edges with two equivalent VO5 square pyramids. There are a spread of V–O bond distances ranging from 2.09–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six VO5 square pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two V2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom.

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DOE OSTI2020

Materials Data on VPO5 by Materials Project

VOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of V–O bond distances ranging from 1.67–2.08 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of V–O bond distances ranging from 1.66–2.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V3P2O11 by Materials Project

V3P2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.73–2.08 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with four PO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.86–1.98 Å. In the third V4+ site, V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two V4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms.

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Materials Data on V2P2O7 by Materials Project

V2P2O7 crystallizes in the tetragonal P4_1 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 distorted VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.10–2.34 Å. In the second V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.17–2.45 Å. In the third V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.12–2.66 Å. In the fourth V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.14–2.42 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–68°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two V2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom.

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DOE OSTI2020

Materials Data on V2P2O9 by Materials Project

(VO)2P2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 1.90–2.07 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 1.88–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2(PO4)3 by Materials Project

V2(PO4)3 crystallizes in the triclinic P-1 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 six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.20 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.15 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–38°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2(PO4)3 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 V2P2O7 by Materials Project

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DOE OSTI2020

Materials Data on VPO7 by Materials Project

VPO7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one VPO7 sheet oriented in the (1, 0, 0) direction. V is bonded in a 4-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.63–2.75 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one V and one O atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one V atom.

36 MATERIALS SCIENCE↗

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Materials Data on VP2O7 by Materials Project

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Materials Data on V2(PO4)3 by Materials Project

36 MATERIALS SCIENCE↗

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Materials Data on VPO5 by Materials Project

36 MATERIALS SCIENCE↗

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Materials Data on V2P2O9 by Materials Project

36 MATERIALS SCIENCE↗

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Materials Data on V3(P2O7)2 by Materials Project

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DOE OSTI2020

Materials Data on V3(P2O7)2 by Materials Project

V3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one V3(P2O7)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 2.15–2.43 Å. In the second V+2.67+ site, V+2.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.37 Å. In the third V+2.67+ site, V+2.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.18 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of P–O bond distances ranging from 1.46–1.71 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+2.67+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V4P7O24 by Materials Project

36 MATERIALS SCIENCE↗