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DOE OSTI2020

Materials Data on Ba2YTlV2O7 by Materials Project

Ba2YV2TlO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BaO5 square pyramids, corners with four equivalent VO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with four equivalent BaO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.54–2.84 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BaO5 square pyramids, corners with four equivalent VO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with four equivalent BaO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.54–2.83 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.42 Å) and two longer (2.43 Å) Y–O bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 square pyramids, and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.90–2.05 Å. In the second V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 square pyramids, and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.91–2.05 Å. Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two VO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with eight BaO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–O bond distances ranging from 2.80–2.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one V3+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V3+ atoms. In the fourth O2- site, O2- is bonded to two Ba2+ and four equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one V3+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2O3 by Materials Project

V2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to seven O2- atoms to form distorted VO7 pentagonal bipyramids that share corners with two VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent VO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of V–O bond distances ranging from 2.05–2.24 Å. In the second V3+ site, V3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 2.00–2.44 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO7 pentagonal bipyramid, edges with three VO6 octahedra, and edges with two equivalent VO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–63°. There are a spread of V–O bond distances ranging from 2.00–2.18 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO7 pentagonal bipyramid, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of V–O bond distances ranging from 2.02–2.19 Å. In the fifth 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 61–63°. There are a spread of V–O bond distances ranging from 2.00–2.15 Å. In the sixth V3+ site, V3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 2.01–2.36 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the second O2- site, O2- is bonded to four V3+ atoms to form distorted OV4 tetrahedra that share corners with two equivalent OV5 square pyramids, corners with three OV4 tetrahedra, and corners with six OV4 trigonal pyramids. In the third O2- site, O2- is bonded to four V3+ atoms to form distorted OV4 trigonal pyramids that share corners with two equivalent OV5 square pyramids, corners with three equivalent OV4 tetrahedra, corners with three OV4 trigonal pyramids, and edges with four OV4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four V3+ atoms to form OV4 trigonal pyramids that share corners with two equivalent OV5 square pyramids, corners with three equivalent OV4 tetrahedra, corners with three OV4 trigonal pyramids, an edgeedge with one OV5 square pyramid, and edges with two equivalent OV4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four V3+ atoms. In the sixth O2- site, O2- is bonded to five V3+ atoms to form OV5 square pyramids that share corners with three OV4 tetrahedra, corners with five OV4 trigonal pyramids, edges with two equivalent OV5 square pyramids, edges with two equivalent OV4 tetrahedra, and an edgeedge with one OV4 trigonal pyramid. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the eighth O2- site, O2- is bonded to four V3+ atoms to form OV4 tetrahedra that share a cornercorner with one OV5 square pyramid, corners with three OV4 tetrahedra, corners with three equivalent OV4 trigonal pyramids, edges with two equivalent OV5 square pyramids, and edges with two equivalent OV4 tetrahedra. In the ninth O2- site, O2- is bonded to four V3+ atoms to form OV4 trigonal pyramids that share a cornercorner with one OV5 square pyramid, corners with three equivalent OV4 tetrahedra, corners with two equivalent OV4 trigonal pyramids, and edges with two equivalent OV4 trigonal pyramids.

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 four inequivalent Li1+ sites. In the first 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 1.96–2.65 Å. In the second 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 1.95–2.28 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.59 Å. In the fourth 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 1.89–2.50 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and six F1- atoms to form a mixture of distorted corner and edge-sharing VOF6 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–46°. The V–O bond length is 2.01 Å. There are a spread of V–F bond distances ranging from 1.99–2.20 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form distorted VOF5 octahedra that share corners with two equivalent VOF5 octahedra, a cornercorner with one VOF6 pentagonal bipyramid, and an edgeedge with one VOF6 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 48–49°. The V–O bond length is 1.93 Å. There are a spread of V–F bond distances ranging from 1.94–2.07 Å. In the third V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with two equivalent VOF5 octahedra, a cornercorner with one VOF6 pentagonal bipyramid, and an edgeedge with one VOF6 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 48–49°. The V–O bond length is 1.94 Å. There are a spread of V–F bond distances ranging from 1.94–2.06 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three V3+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded to two Li1+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form FLi3V tetrahedra that share corners with three FLi2V2 tetrahedra, a cornercorner with one FLi3V trigonal pyramid, an edgeedge with one FLi2V2 tetrahedra, and an edgeedge with one FLi3V trigonal pyramid. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three 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 to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share corners with four FLi2V2 tetrahedra and edges with two FLi3V tetrahedra. In the ninth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with two equivalent FLi3V tetrahedra, a cornercorner with one FLi3V trigonal pyramid, an edgeedge with one FLi2V2 tetrahedra, and an edgeedge with one FLi3V trigonal pyramid. In the tenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V5O9F by Materials Project

Li4V5O9F 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.67 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. The Li–F bond length is 2.50 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.56 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.71 Å. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.45 Å. In the second V3+ site, V3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.79–2.47 Å. The V–F bond length is 2.57 Å. In the third V3+ site, V3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of V–O bond distances ranging from 1.81–2.49 Å. There are one shorter (1.96 Å) and one longer (2.06 Å) V–F bond lengths. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.46 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. F1- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Zn3(GeO4)3 by Materials Project

V2Zn3(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. 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 2.02 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.45 Å) Zn–O bond lengths. 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 53°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to one V3+, two equivalent Zn2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Cd3(GeO4)3 by Materials Project

V2Cd3(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. 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 2.04 Å. Cd2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.58 Å) Cd–O bond lengths. 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 48°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to one V3+, two equivalent Cd2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V(BO3)2 by Materials Project

Li3V(BO3)2 crystallizes in the monoclinic P2_1/c 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 five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. In the second Li1+ site, Li1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.48 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.68 Å. V3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 2.03–2.38 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 1.36–1.40 Å. In the second 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two equivalent V3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one V3+, and one B3+ atom to form distorted edge-sharing OLi3VB trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, one V3+, and one B3+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one V3+, and one B3+ atom to form distorted edge-sharing OLi2VB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V2Si(PO6)2 by Materials Project

Li4V2Si(PO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.70 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.69 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four PO4 tetrahedra, and faces with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.34 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.58 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.61 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 two equivalent SiO4 tetrahedra, corners with four PO4 tetrahedra, and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.07 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four PO4 tetrahedra, and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.12 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. 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 two equivalent LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+, one V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(PO4)3 by Materials Project

Li3V2(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.42 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.54 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.57 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 six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.06 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.09 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 four VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 30–46°. All P–O bond lengths are 1.55 Å. In the third 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 26–44°. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. In the fourth 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 20–42°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one V3+, and one P5+ atom to form distorted OLi2VP trigonal pyramids that share a cornercorner with one OLi3VP trigonal bipyramid and an edgeedge with one OLi2VP trigonal pyramid. In the eighth O2- site, O2- is bonded to three Li1+, one V3+, and one P5+ atom to form distorted OLi3VP trigonal bipyramids that share a cornercorner with one OLi2VP trigonal pyramid and an edgeedge with one OLi3VP trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(PO4)3 by Materials Project

Li3V2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.61 Å. In the third Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.89 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.19 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.02–2.18 Å. In the second V3+ site, V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.05 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 two equivalent VO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of P–O bond distances ranging from 1.53–1.56 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 and an edgeedge with one VO6 octahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 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 VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–52°. 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 distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VF5 by Materials Project

Li2VF5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three VF6 octahedra and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 6–66°. There is one shorter (1.83 Å) and four longer (2.11 Å) Li–F bond length. In the second 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 1.92–2.28 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.38 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There is one shorter (1.86 Å) and two longer (2.04 Å) Li–F bond length. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of V–F bond distances ranging from 1.91–2.00 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of V–F bond distances ranging from 1.93–2.01 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent 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 bent 150 degrees geometry to one Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted edge-sharing FLi3V tetrahedra. In the sixth F1- site, F1- is bonded in a linear geometry to one Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two V3+ atoms.

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 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 1.92 Å. 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 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 1.95–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.95 Å) and one longer (2.55 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.96–2.52 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 2.01 Å. There are a spread of Li–F bond distances ranging from 1.98–2.44 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 33–46°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 1.95–2.11 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 29–45°. The V–O bond length is 1.84 Å. There are a spread of V–F bond distances ranging from 1.94–2.12 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 25–44°. The V–O bond length is 1.89 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 29–39°. The V–O bond length is 1.87 Å. There are a spread of V–F bond distances ranging from 1.97–2.04 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 25–42°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 1.96–2.09 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 32–39°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 1.99–2.10 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 32–46°. The V–O bond length is 1.87 Å. There are a spread of V–F bond distances ranging from 1.99–2.08 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 1.88 Å. There are a spread of V–F bond distances ranging from 2.00–2.10 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 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 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 distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two V3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and 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 bent 150 degrees geometry to two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the sixteenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the eighteenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlV5S8 by Materials Project

TlV5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. 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 three equivalent TlS10 cuboctahedra, corners with four equivalent VS6 octahedra, an edgeedge with one TlS10 cuboctahedra, edges with six VS6 octahedra, 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 2.27–2.63 Å. In the second 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 TlS10 cuboctahedra, and edges with six VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.39 Å) and two longer (2.40 Å) V–S bond lengths. In the third V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent TlS10 cuboctahedra, corners with six VS6 octahedra, edges with four equivalent VS6 octahedra, a faceface with one TlS10 cuboctahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–S bond distances ranging from 2.27–2.51 Å. Tl1+ is bonded to ten S2- atoms to form distorted TlS10 cuboctahedra that share corners with fourteen VS6 octahedra, edges with six VS6 octahedra, faces with two equivalent TlS10 cuboctahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Tl–S bond distances ranging from 3.17–3.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four V3+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three V3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V3+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2ScV3O9 by Materials Project

Lu2ScV3O9 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.70 Å. In the second Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.75 Å. In the third Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.74 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.74 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.72 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.72 Å. In the second Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.73 Å. In the third Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.72 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sc3+ and two equivalent V3+ atoms to form distorted corner-sharing OSc2V2 trigonal pyramids. In the second O2- site, O2- is bonded to one Lu3+, one Sc3+, and two V3+ atoms to form distorted corner-sharing OLuScV2 trigonal pyramids. In the third O2- site, O2- is bonded to two Sc3+ and two equivalent V3+ atoms to form distorted corner-sharing OSc2V2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Lu3+, one Sc3+, and two V3+ atoms to form distorted corner-sharing OLuScV2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Lu3+ and two V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Lu3+ and two equivalent V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Lu3+ and two V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Lu3+ and two equivalent V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Lu3+, two Sc3+, and two V3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, two Sc3+, and two V3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Lu3+ and two V3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Lu3+ and two V3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlV3(CrS4)2 by Materials Project

V3Tl(CrS4)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent TlS10 cuboctahedra, corners with four equivalent CrS6 octahedra, an edgeedge with one TlS10 cuboctahedra, edges with six VS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–S bond distances ranging from 2.28–2.55 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent CrS6 octahedra, edges with four equivalent TlS10 cuboctahedra, and edges with six VS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.40 Å) and two longer (2.41 Å) V–S bond lengths. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four equivalent TlS10 cuboctahedra, corners with six VS6 octahedra, edges with four equivalent CrS6 octahedra, a faceface with one TlS10 cuboctahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–S bond distances ranging from 2.35–2.48 Å. Tl1+ is bonded to ten S2- atoms to form distorted TlS10 cuboctahedra that share corners with six equivalent VS6 octahedra, corners with eight equivalent CrS6 octahedra, edges with six VS6 octahedra, faces with two equivalent TlS10 cuboctahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. There are a spread of Tl–S bond distances ranging from 3.31–3.40 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three V3+, one Cr3+, and one Tl1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Cr3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three V3+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3V2(PO4)3 by Materials Project

K3V2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.74 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.55–2.79 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.22 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 equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. 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 four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3NbV2(PO4)6 by Materials Project

Li4NbV2Mn3(PO4)6 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.46 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.83 Å. Nb2+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.19 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one NbO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 2.17–2.33 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 2.17–2.27 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.25 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.33 Å. There are six 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 NbO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V3+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V3+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V3+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Nb2+, one V3+, and one P5+ atom to form distorted edge-sharing OLiNbVP trigonal pyramids. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V3+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V3+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Nb2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V3+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, one Nb2+, one V3+, and one P5+ atom to form distorted edge-sharing OLiNbVP trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V3+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, one Nb2+, one V3+, and one P5+ atom to form distorted edge-sharing OLiNbVP trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Manganese sources and rates impact plant Mn concentrations and soil Mn fractions

Manganese (Mn) is an essential micronutrient for all organisms. In plants, Mn plays a critical role in photosynthesis and as a structural component of enzymes. In soils, Mn exists as different fractions of varying availability to plants. Mn fertilizers can be used to increase Mn availability to plants but are easily converted from a plant-available fraction (exchangeable Mn) to an unavailable fraction (Mn-oxides). Little research has been done in agricultural settings on soil Mn fractions; thus, the objective of this experiment was to study the effect of Mn additions on soil Mn fractions and plant Mn concentration. Here, a greenhouse experiment was conducted by growing soybean (Glycine max) treated with three Mn application rates (recommended or 1×, 10×, and 50×) of two sources (MnSO 4 and Mn ethylenediamine tetraacetic acid [MnEDTA]). Soil Mn fractions (Mehlich-1 extractable, exchangeable, organic-bound, Mn-oxide, residual) were quantified via sequential Mn extraction procedures. Bioavailability was evaluated by measuring soybean leaf Mn concentrations. Both fertilizer types increased available soil Mn fractions. Leaf Mn concentration increased with MnSO 4 50× application at the V3 stage and decreased with MnEDTA addition at the V3 and R2 stages. Mn additions likely resulted in the conversion of Mn into unavailable fractions. This was amplified by higher application rates, where total Mn increased by 18.5%, but available Mn decreased by 4.3% relative to initial soil values. Thus, our study showed that adding Mn to soils does not necessarily increase plant-available Mn.

54 ENVIRONMENTAL SCIENCES↗