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This is an erratrum to a previously published paper, reporting that the previously made choice of the method of calculating the optical matrix elements was inaccurate.
LiV(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with six equivalent VO6 pentagonal pyramids. All Li–O bond lengths are 2.29 Å. V3+ is bonded to six equivalent O2- atoms to form distorted VO6 pentagonal pyramids that share corners with six equivalent LiO6 pentagonal pyramids. All V–O bond lengths are 2.07 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom.
LiV(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.79–2.98 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 2.12–2.49 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ 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 1.84–1.94 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.89 Å) V–O bond length. In the third V5+ site, V5+ 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 1.84–1.94 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 corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of P–O bond distances ranging from 1.49–1.57 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 V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V5+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V5+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom.
LiV(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.21 Å. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All V–O bond lengths are 2.06 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one C4+ atom.
LiV(OF)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form edge-sharing LiOF5 octahedra. The Li–O bond length is 2.09 Å. There are a spread of Li–F bond distances ranging from 2.07–2.37 Å. V5+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.62–1.86 Å. There is one shorter (1.90 Å) and one longer (1.94 Å) V–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V5+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one V5+ atom.
LiV(CO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.45 Å. V3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.98–2.14 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one V3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom.
LiV(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are two shorter (2.04 Å) and four longer (2.05 Å) V–O bond lengths. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V3+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent W6+ atoms.
LiV(CO3)2 is Calcite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Li–O bond distances ranging from 2.01–2.52 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of V–O bond distances ranging from 2.00–2.22 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V3+ and one C4+ atom.
LiV(PO4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.44 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There is two shorter (1.84 Å) and four longer (1.93 Å) V–O bond length. 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 three equivalent LiO6 octahedra and corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom.
LiV(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.13 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 three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom.
LiV(Si3O7)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.48 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.58 Å) Li–O bond lengths. V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.99–2.45 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms.
LiV(SO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.51 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 1.95–2.54 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 1.94–2.70 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 1.94–2.41 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 1.97–2.56 Å. In the sixth 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 1.96–2.55 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four VO6 octahedra, corners with two SO4 tetrahedra, and edges with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Li–O bond distances ranging from 1.96–2.28 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four VO6 octahedra, corners with two SO4 tetrahedra, and edges with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.02–2.12 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.15 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.10 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the seventh V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 pentagonal pyramids and corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the eighth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 pentagonal pyramids and corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. There are sixteen inequivalent S5+ sites. In the first S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the fourth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. In the fifth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the sixth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the seventh S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. In the eighth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. In the ninth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. In the tenth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the eleventh S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the twelfth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the thirteenth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the fourteenth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the fifteenth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the sixteenth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one S5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one S5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one S5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one S5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one S5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one S5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one S5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one S5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one S5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one S5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S5+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In
LiV(OF)2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with six VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There is one shorter (1.93 Å) and one longer (1.97 Å) Li–O bond length. There is one shorter (1.91 Å) and one longer (1.93 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with six VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are one shorter (2.06 Å) and one longer (2.08 Å) Li–O bond lengths. There is one shorter (1.88 Å) and one longer (1.91 Å) Li–F bond length. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted VO4F2 octahedra that share corners with six LiO2F2 tetrahedra and edges with two VO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.63–2.14 Å. There are one shorter (1.88 Å) and one longer (2.12 Å) V–F bond lengths. In the second V5+ site, V5+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with six LiO2F2 tetrahedra and edges with two equivalent VO4F2 octahedra. There is two shorter (1.86 Å) and two longer (1.89 Å) V–O bond length. Both V–F bond lengths are 1.88 Å. In the third V5+ site, V5+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with six LiO2F2 tetrahedra and edges with two equivalent VO4F2 octahedra. Both V–O bond lengths are 1.76 Å. There is two shorter (1.82 Å) and two longer (2.09 Å) V–F bond length. 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 V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V5+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V5+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V5+ atoms.
LiV(CO3)2 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Li–O bond distances ranging from 2.16–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Li–O bond distances ranging from 2.19–2.24 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 LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of V–O bond distances ranging from 2.04–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of V–O bond distances ranging from 2.02–2.12 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations