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DOE OSTI2020

Materials Data on Ca3V2(GeO4)3 by Materials Project

Ca3V2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.41 Å) and four longer (2.55 Å) Ca–O bond lengths. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All V–O bond lengths are 2.05 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3V2(GeO4)3 by Materials Project

Mg3V2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.28 Å) and four longer (2.42 Å) Mg–O bond lengths. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All V–O bond lengths are 2.03 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one V3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Al3V2O12 by Materials Project

Y3V2Al3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.46 Å) Y–O bond lengths. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All V–O bond lengths are 2.06 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one V3+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsV5S8 by Materials Project

CsV5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to ten S2- atoms to form distorted CsS10 cuboctahedra that share corners with fourteen VS6 octahedra, edges with six VS6 octahedra, faces with two equivalent CsS10 cuboctahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Cs–S bond distances ranging from 3.45–3.50 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent VS6 octahedra, edges with four equivalent CsS10 cuboctahedra, and edges with six VS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.41 Å) and two longer (2.43 Å) V–S bond lengths. In the second V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent CsS10 cuboctahedra, corners with four equivalent VS6 octahedra, an edgeedge with one CsS10 cuboctahedra, edges with six VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–S bond distances ranging from 2.29–2.60 Å. In the third V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent CsS10 cuboctahedra, corners with six VS6 octahedra, edges with four equivalent VS6 octahedra, a faceface with one CsS10 cuboctahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–S bond distances ranging from 2.39–2.50 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and four V3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three V3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three equivalent V3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VBO4 by Materials Project

Li2VBO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent VO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.01 Å. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent BO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a tetrahedral geometry to two equivalent Li1+, one V3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2VFeO6 by Materials Project

La2VFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There is two shorter (1.91 Å) and four longer (2.00 Å) V–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Fe–O bond distances ranging from 2.08–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one V3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one V3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one V3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaV(SiO3)2 by Materials Project

NaVSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.94 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.11 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KV3Ge2O9 by Materials Project

KV3Ge2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.86 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with four equivalent VO6 octahedra. There are two shorter (1.96 Å) and four longer (2.11 Å) V–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six equivalent VO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is one shorter (1.76 Å) and three longer (1.78 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent V3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg2Al6VSi6B3H3O31 by Materials Project

NaMg2VAl6B3Si6H3O31 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.85 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.20 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.22 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.89–2.03 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three AlO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three AlO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three AlO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one V3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Mg2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one V3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V3+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one V3+, two equivalent Al3+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, two Al3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3OF11 by Materials Project

Li4V3OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.07 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.95–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.49 Å. There are a spread of Li–F bond distances ranging from 1.93–2.29 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.42 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.07 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.50 Å. There are a spread of Li–F bond distances ranging from 1.93–2.28 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.95–2.36 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.41 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. The V–O bond length is 1.90 Å. There are a spread of V–F bond distances ranging from 1.92–2.08 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of V–F bond distances ranging from 1.90–2.04 Å. In the third V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. The V–O bond length is 1.90 Å. There are a spread of V–F bond distances ranging from 1.92–2.08 Å. In the fourth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.93–2.11 Å. In the fifth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.93–2.11 Å. In the sixth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the second F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted edge-sharing FLi3V trigonal pyramids. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fourteenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted edge-sharing FLi3V trigonal pyramids. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the twentieth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3VO3 by Materials Project

Na3VO3 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with five equivalent VO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent VO4 tetrahedra, corners with six NaO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.46 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.96 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.45 Å) Na–O bond lengths. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded to five Na1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing ONa5V octahedra. The corner-sharing octahedral tilt angles are 18°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3FeO8 by Materials Project

Li4V3FeO8 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.15–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.18 Å. 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 LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.05 Å) and two longer (2.08 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 LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.05 Å) and two longer (2.08 Å) V–O bond lengths. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of V–O bond distances ranging from 2.05–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with six equivalent OLi3V2Fe octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with six equivalent OLi3V3 octahedra and edges with twelve OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with six equivalent OLi3V3 octahedra and edges with twelve OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with six equivalent OLi3V2Fe octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VF6 by Materials Project

Li3VF6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 pentagonal pyramids that share a cornercorner with one LiF6 octahedra, corners with four equivalent VF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one VF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of Li–F bond distances ranging from 1.97–2.29 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.03 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one LiF6 pentagonal pyramid, edges with three equivalent VF6 octahedra, an edgeedge with one LiF6 pentagonal pyramid, and a faceface with one LiF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 pentagonal pyramids, edges with three equivalent LiF6 octahedra, and an edgeedge with one LiF6 pentagonal pyramid. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2OF5 by Materials Project

LiV2OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.97 Å. There are a spread of Li–F bond distances ranging from 1.92–2.16 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 1.96–2.55 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.90 Å) and one longer (2.61 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.56 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.00 Å. There are a spread of Li–F bond distances ranging from 1.96–2.51 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 1.93–2.15 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. The V–O bond length is 1.89 Å. There are a spread of V–F bond distances ranging from 1.99–2.07 Å. In the third V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.97–2.06 Å. In the fourth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–45°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 1.95–2.10 Å. In the fifth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 2.00–2.08 Å. In the sixth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. The V–O bond length is 1.87 Å. There are a spread of V–F bond distances ranging from 1.97–2.10 Å. In the seventh V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. The V–O bond length is 1.84 Å. There are a spread of V–F bond distances ranging from 1.95–2.15 Å. In the eighth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 2.01–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two V3+ atoms. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two V3+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the seventeenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the nineteenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbVO4 by Materials Project

NbVO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 1.99–2.35 Å. V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.97–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(OF)3 by Materials Project

Li3V2(OF)3 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.35 Å. There are a spread of Li–F bond distances ranging from 1.91–1.93 Å. In the second Li1+ site, Li1+ is bonded to one O2- and three equivalent F1- atoms to form LiOF3 tetrahedra that share corners with three equivalent VO6 octahedra and corners with nine LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 1.93–1.95 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.90–1.95 Å. 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 three equivalent LiOF3 tetrahedra, corners with three equivalent VO4F trigonal bipyramids, and edges with six equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.23 Å. In the second V3+ site, V3+ is bonded to four O2- and one F1- atom to form distorted VO4F trigonal bipyramids that share corners with three equivalent VO6 octahedra and corners with six equivalent VO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of V–O bond distances ranging from 1.89–1.94 Å. The V–F bond length is 2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent V3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent V3+ atoms to form OLiV3 tetrahedra that share corners with three equivalent FLi4 tetrahedra, corners with six equivalent OLiV3 tetrahedra, corners with three equivalent OV4 trigonal pyramids, and edges with three equivalent OV4 trigonal pyramids. In the third O2- site, O2- is bonded to four V3+ atoms to form distorted OV4 trigonal pyramids that share a cornercorner with one FLi3V tetrahedra, corners with three equivalent OLiV3 tetrahedra, corners with six equivalent OV4 trigonal pyramids, and edges with three equivalent OLiV3 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ atoms to form corner-sharing FLi4 tetrahedra. In the second F1- site, F1- is bonded to three equivalent Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with nine FLi4 tetrahedra and a cornercorner with one OV4 trigonal pyramid. In the third F1- site, F1- is bonded to four Li1+ atoms to form FLi4 tetrahedra that share corners with three equivalent OLiV3 tetrahedra and corners with nine FLi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3OF11 by Materials Project

Li4V3OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.33 Å. There are a spread of Li–F bond distances ranging from 1.95–2.34 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–F bond distances ranging from 1.85–2.03 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.32 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.05 Å) and one longer (2.35 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.38 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–F bond distances ranging from 1.89–2.14 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.04 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.49 Å. In the eighth Li1+ site, Li1+ is bonded to one O2- and four F1- atoms to form distorted LiOF4 trigonal bipyramids that share corners with two VF6 octahedra and edges with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. The Li–O bond length is 2.19 Å. There are a spread of Li–F bond distances ranging from 1.89–2.23 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of V–F bond distances ranging from 2.04–2.18 Å. In the second V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra and an edgeedge with one LiOF4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–42°. There is one shorter (1.80 Å) and one longer (1.87 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.91–2.07 Å. In the third V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, a cornercorner with one LiF4 tetrahedra, a cornercorner with one LiOF4 trigonal bipyramid, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of V–F bond distances ranging from 1.90–2.06 Å. In the fourth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra and an edgeedge with one LiOF4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–42°. There are one shorter (1.98 Å) and one longer (2.04 Å) V–O bond lengths. There are a spread of V–F bond distances ranging from 1.92–2.08 Å. In the fifth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, corners with two LiF4 tetrahedra, and a cornercorner with one LiOF4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of V–F bond distances ranging from 1.90–2.05 Å. In the sixth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of V–F bond distances ranging from 1.89–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted edge-sharing FLi3V trigonal pyramids. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted edge-sharing FLi3V tetrahedra. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twentieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the twenty-first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2VPCO7 by Materials Project

Na2VCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.50 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗