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DOE OSTI2020

Materials Data on LiV6O7F5 by Materials Project

LiV6O7F5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.87–1.91 Å. The Li–F bond length is 1.86 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is one shorter (1.93 Å) and two longer (2.03 Å) V–O bond length. There are one shorter (2.08 Å) and two longer (2.11 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are two shorter (2.01 Å) and two longer (2.02 Å) V–O bond lengths. Both V–F bond lengths are 2.12 Å. In the third V3+ site, V3+ is bonded to four O2- and two F1- atoms to form distorted VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of V–O bond distances ranging from 1.90–2.08 Å. There are one shorter (2.15 Å) and one longer (2.42 Å) V–F bond lengths. In the fourth V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. There are a spread of V–F bond distances ranging from 2.08–2.10 Å. In the fifth V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of V–O bond distances ranging from 1.92–2.05 Å. There are a spread of V–F bond distances ranging from 2.06–2.15 Å. In the sixth V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is one shorter (1.92 Å) and two longer (1.98 Å) V–O bond length. There are one shorter (2.10 Å) and two longer (2.12 Å) V–F bond lengths. In the seventh V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–O bond distances ranging from 1.98–2.04 Å. There are one shorter (2.16 Å) and one longer (2.24 Å) V–F bond lengths. In the eighth V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are two shorter (1.99 Å) and two longer (2.03 Å) V–O bond lengths. Both V–F bond lengths are 2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three V3+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11V6O5F19 by Materials Project

Li11V6O5F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven 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 2.02 Å. There are a spread of Li–F bond distances ranging from 1.92–2.46 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.06 Å) and one longer (2.56 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.96–2.35 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with three VOF5 octahedra and an edgeedge with one VOF5 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Li–F bond distances ranging from 1.90–2.01 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.01 Å) and one longer (2.64 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.91–2.50 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.27 Å. There are a spread of Li–F bond distances ranging from 1.92–2.08 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.99 Å) and one longer (2.41 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.94–2.48 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 2.32 Å. There are a spread of Li–F bond distances ranging from 1.88–2.52 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.42 Å. There are a spread of Li–F bond distances ranging from 1.88–2.07 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.98 Å) and one longer (2.46 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.46 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.45 Å. There are a spread of Li–F bond distances ranging from 1.87–2.09 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.28 Å. There are a spread of Li–F bond distances ranging from 1.91–2.05 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four equivalent VOF5 octahedra and corners with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 38–49°. The V–O bond length is 1.92 Å. There are a spread of V–F bond distances ranging from 1.95–2.07 Å. In the second V3+ site, V3+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is one shorter (1.94 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.02–2.09 Å. In the third V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four equivalent VOF5 octahedra and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 38–49°. The V–O bond length is 1.90 Å. There are a spread of V–F bond distances ranging from 1.92–2.20 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 a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 37–50°. Both V–O bond lengths are 1.95 Å. There are a spread of V–F bond distances ranging from 2.03–2.09 Å. In the fifth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There is one shorter (1.96 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.10 Å. In the sixth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. Both V–O bond lengths are 1.95 Å. There are a spread of V–F bond distances ranging from 2.01–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three 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. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two V3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two V3+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share corners with two FLi2V2 trigonal pyramids and an edgeedge with one FLi3V trigonal pyramid. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the ninth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form corner-sharing FLi3V tetrahedra. 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 3-coordinate geometry to one Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fourteenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share a cornercorner with one FLi3V tetrahedra, corners with three equivalent FLi2V2 trigonal pyramids, and an edgeedge with one FLi3V trigonal pyramid. In the fifteenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the nineteenth F1- site, F1- is bonded to two Li1+ and two V3+ atoms to form distorted corner-sharing FLi2V2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2VPCO7 by Materials Project

Na2VCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.72 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 2.03–2.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. 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 40–52°. 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 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV4P7O24 by Materials Project

LiV4P7O24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. There are four 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 and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.18 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.20 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.15 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–54°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–62°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–53°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–56°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one V3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one V3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2VFeO6 by Materials Project

Gd2VFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.75 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 35–37°. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. 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 35–37°. There are a spread of Fe–O bond distances ranging from 2.11–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one V3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one V3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+, one V3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11V6O5F19 by Materials Project

Li11V6O5F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven 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 2.00 Å. There are a spread of Li–F bond distances ranging from 1.92–2.54 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.47 Å) and one longer (2.70 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.17 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.00 Å) and one longer (2.60 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.57 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.35 Å) and one longer (2.49 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.98–2.15 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.98 Å) and one longer (2.32 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.96–2.50 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 2.42 Å. There are a spread of Li–F bond distances ranging from 1.87–2.49 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.49 Å. There are a spread of Li–F bond distances ranging from 1.86–2.08 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-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 1.88–2.66 Å. In the tenth 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 1.93–2.49 Å. In the eleventh 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 1.93–2.69 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There is one shorter (1.89 Å) and one longer (1.93 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.00–2.15 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 39–49°. The V–O bond length is 1.90 Å. There are a spread of V–F bond distances ranging from 1.96–2.10 Å. In the third V3+ site, V3+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. Both V–O bond lengths are 1.95 Å. There are a spread of V–F bond distances ranging from 2.02–2.07 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 39–49°. The V–O bond length is 1.91 Å. There are a spread of V–F bond distances ranging from 1.90–2.16 Å. In the fifth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There is one shorter (1.89 Å) and one longer (1.93 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.04–2.13 Å. In the sixth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There is one shorter (1.95 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.00–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two V3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two V3+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FLi3V trigonal pyramids. In the fourth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FLi3V trigonal pyramids. In the seventh F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V tetrahedra. In the eighth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the ninth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and 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 2-coordinate geometry to one Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one V3+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one V3+ atom. In the fourteenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FLi3V trigonal pyramids. In the fifteenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FLi3V trigonal pyramids. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two V3+ atoms. In the nineteenth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MgVF7 by Materials Project

Na2MgVF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent VF6 octahedra, edges with two equivalent VF6 octahedra, and edges with four equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–F bond distances ranging from 2.26–2.90 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.46 Å) and four longer (2.79 Å) Na–F bond lengths. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent VF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mg–F bond distances ranging from 1.95–2.01 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent MgF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FNa3V tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FNa3V tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2VNiF7 by Materials Project

Na2VNiF7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.48 Å) and four longer (2.76 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent VF6 octahedra, edges with two equivalent VF6 octahedra, and edges with four equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Na–F bond distances ranging from 2.24–2.85 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent NiF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There is four shorter (1.98 Å) and two longer (1.99 Å) V–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent VF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ni–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded to three Na1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FNa3V tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V5B3O13 by Materials Project

Li2V5B3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two 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 1.90–2.37 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one VO7 pentagonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent VO7 pentagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to seven O2- atoms to form distorted VO7 pentagonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid, edges with four equivalent VO7 pentagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 2.04–2.23 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 2.05–2.40 Å. In the third 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 2.01–2.23 Å. In the fourth V3+ site, V3+ is bonded to seven O2- atoms to form distorted VO7 pentagonal bipyramids that share a cornercorner with one VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent VO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 2.03–2.31 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO7 pentagonal bipyramid, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent VO6 octahedra, and edges with two equivalent VO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.96–2.12 Å. There are three 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 1.36–1.39 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 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V3+ and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one V3+, and one B3+ atom to form distorted OLi2VB tetrahedra that share corners with four OLi2VB tetrahedra, corners with two equivalent OLi3VB trigonal bipyramids, and an edgeedge with one OLi3VB trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three V3+ and one B3+ atom. In the fifth O2- site, O2- is bonded to four V3+ atoms to form a mixture of edge and corner-sharing OV4 tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three V3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to four V3+ atoms to form OV4 tetrahedra that share corners with three OV4 tetrahedra, corners with three equivalent OLi3VB trigonal bipyramids, a cornercorner with one OV4 trigonal pyramid, and edges with two equivalent OV4 tetrahedra. In the ninth O2- site, O2- is bonded to three Li1+, one V3+, and one B3+ atom to form distorted OLi3VB trigonal bipyramids that share corners with three OV4 tetrahedra, corners with four OLi3VB trigonal bipyramids, corners with two equivalent OV4 trigonal pyramids, an edgeedge with one OLi2VB tetrahedra, and an edgeedge with one OLi3VB trigonal bipyramid. In the tenth O2- site, O2- is bonded to three equivalent Li1+, one V3+, and one B3+ atom to form distorted OLi3VB trigonal bipyramids that share corners with three equivalent OV4 tetrahedra, corners with four OLi3VB trigonal bipyramids, and edges with three OLi3VB trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three V3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded to four V3+ atoms to form distorted OV4 trigonal pyramids that share corners with two OV4 tetrahedra, corners with two equivalent OLi3VB trigonal bipyramids, corners with two equivalent OV4 trigonal pyramids, and edges with three OV4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four V3+ atoms to form OV4 tetrahedra that share corners with five OV4 tetrahedra, a cornercorner with one OLi3VB trigonal bipyramid, a cornercorner with one OV4 trigonal pyramid, edges with two equivalent OV4 tetrahedra, and edges with two equivalent OV4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2(B24C)3 by Materials Project

(VB4C)2(B)60B4C crystallizes in the orthorhombic P222 space group. The structure is one-dimensional and consists of one hundred and twenty boron molecules; two tetraborylmethane molecules; and four VB4C ribbons oriented in the (1, 0, 0) direction. In each VB4C ribbon, V3+ is bonded in a linear geometry to two equivalent C4- atoms. Both V–C bond lengths are 2.51 Å. There are two inequivalent B+0.08+ sites. In the first B+0.08+ site, B+0.08+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.64 Å. In the second B+0.08+ site, B+0.08+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.64 Å. C4- is bonded in a 4-coordinate geometry to two equivalent V3+ and four B+0.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2NiS4 by Materials Project

NiV2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent NiS6 octahedra, edges with six equivalent VS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–S bond distances ranging from 2.30–2.51 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.36 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2CoS4 by Materials Project

V2CoS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent CoS6 octahedra, edges with six equivalent VS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–S bond distances ranging from 2.29–2.49 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.29 Å) and four longer (2.32 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Co2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2NiSe4 by Materials Project

V2NiSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent VSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of V–Se bond distances ranging from 2.43–2.71 Å. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.47 Å) and four longer (2.53 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2CoSe4 by Materials Project

V2CoSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with six equivalent VSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of V–Se bond distances ranging from 2.42–2.71 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are two shorter (2.43 Å) and four longer (2.48 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSrVF6 by Materials Project

NaSrVF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.25–2.44 Å. Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.77 Å. V3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Sr2+, and one V3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sr2+, and one V3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Sr2+, and one V3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Sr2+, and one V3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Sr2+, and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MnVF7 by Materials Project

Na2VMnF7 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.74 Å. In the second Na1+ site, Na1+ is bonded to seven F1- atoms to form distorted NaF7 pentagonal bipyramids that share a cornercorner with one MnF6 octahedra, corners with two VF6 octahedra, edges with two VF6 octahedra, and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Na–F bond distances ranging from 2.32–2.73 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.43–2.97 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.17–2.90 Å. 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 four MnF6 octahedra, a cornercorner with one NaF7 pentagonal bipyramid, and an edgeedge with one NaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–47°. There is one shorter (1.98 Å) and five longer (1.99 Å) V–F bond length. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four MnF6 octahedra, a cornercorner with one NaF7 pentagonal bipyramid, and an edgeedge with one NaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of V–F bond distances ranging from 1.96–1.99 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four VF6 octahedra, and an edgeedge with one NaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Mn–F bond distances ranging from 2.09–2.16 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four VF6 octahedra, a cornercorner with one NaF7 pentagonal bipyramid, and an edgeedge with one NaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Mn–F bond distances ranging from 2.09–2.15 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FNa3V tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FNa3V tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one V3+, and one Mn2+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one V3+, and one Mn2+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Mn2+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Mn2+ atom. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Mn2+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Mn2+ atom. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVO2 by Materials Project

LiVO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LiVO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one V3+ and four O2- atoms. The Li–V bond length is 2.20 Å. There are a spread of Li–O bond distances ranging from 1.97–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one V3+ and four O2- atoms. The Li–V bond length is 2.21 Å. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 5-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.96–2.25 Å. In the second V3+ site, V3+ is bonded in a 5-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.96–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent V3+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Land Surface Data Assimilation and the Northern Gulf Coast Land/Sea Breeze

A technique has been developed for assimilating GOES-derived skin temperature tendencies and insolation into the surface energy budget equation of a mesoscale model so that the simulated rate of temperature change closely agrees with the satellite observations. A critical assumption of the technique is that the availability of moisture (either from the soil or vegetation) is the least known term in the model's surface energy budget. Therefore, the simulated latent heat flux, which is a function of surface moisture availability, is adjusted based upon differences between the modeled and satellite observed skin temperature tendencies. An advantage of this technique is that satellite temperature tendencies are assimilated in an energetically consistent manner that avoids energy imbalances and surface stability problems that arise from direct assimilation of surface shelter temperatures. The fact that the rate of change of the satellite skin temperature is used rather than the absolute temperature means that sensor calibration is not as critical. The sea/land breeze is a well-documented mesoscale circulation that affects many coastal areas of the world including the northern Gulf Coast of the United States. The focus of this paper is to examine how the satellite assimilation technique impacts the simulation of a sea breeze circulation observed along the Mississippi/Alabama coast in the spring of 2001. The technique is implemented within the PSU/NCAR MM5 V3-4 and applied on a 4-km domain for this particular application. It is recognized that a 4-km grid spacing is too coarse to explicitly resolve the detailed, mesoscale structure of sea breezes. Nevertheless, the model can forecast certain characteristics of the observed sea breeze including a thermally direct circulation that results from differential low-level heating across the land-sea interface. Our intent is to determine the sensitivity of the circulation to the differential land surface forcing produced via the assimilation of GOES skin temperature tendencies. Results will be quantified through statistical verification techniques.

Lapenta, William M.↗