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DOE OSTI2020

Materials Data on V3(PO4)4 by Materials Project

V3(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two V3(PO4)4 sheets oriented in the (1, 0, 0) direction. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of V–O bond distances ranging from 1.82–2.13 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of V–O bond distances ranging from 1.80–2.13 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3(CuS2)4 by Materials Project

V3(CuS2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with three equivalent CuS6 octahedra, corners with four equivalent VS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–S bond distances ranging from 2.19–2.31 Å. In the second V4+ site, V4+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with three equivalent CuS6 octahedra, corners with four VS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–S bond distances ranging from 2.19–2.31 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with nine VS4 tetrahedra and corners with nine CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.50–2.53 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CuS6 octahedra, corners with four equivalent CuS4 tetrahedra, and edges with two equivalent VS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CuS6 octahedra, corners with four CuS4 tetrahedra, and edges with two VS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Cu1+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three V4+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent V4+ and two Cu1+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3(PO4)4 by Materials Project

V3(PO4)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.80–1.97 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.76–2.36 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.88–2.48 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 three VO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 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 an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.46–1.64 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 VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–39°. There is three shorter (1.53 Å) and one longer (1.61 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 three VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3(PO4)4 by Materials Project

V3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.80–2.24 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.79–2.00 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.88–2.54 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.84–2.58 Å. In the fifth V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–O bond distances ranging from 1.80–2.00 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.88–2.57 Å. In the seventh V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.81–2.25 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.76–2.31 Å. In the ninth V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.81–2.00 Å. There are twelve 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 a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–47°. There is two shorter (1.53 Å) and two longer (1.56 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 three VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fourth 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 VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fifth 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 VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixth 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 VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh 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 VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the eleventh 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 VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–47°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two V4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two V4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3(HO2)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3(HO2)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3(OF)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3(PbO3)4 by Materials Project

Pb4(VO4)3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. V+4.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. Pb+2.50+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.35 Å) and three longer (2.75 Å) Pb–O bond lengths. O2- is bonded in a 1-coordinate geometry to one V+4.67+ and two equivalent Pb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phenylpropanoid Biosynthesis Gene Expression Precedes Lignin Accumulation During Shoot Development in Lowland and Upland Switchgrass Genotypes

Efficient conversion of lignocellulosic biomass into biofuels is influenced by biomass composition and structure. Lignin and other cell wall phenylpropanoids, such as para -coumaric acid ( p CA) and ferulic acid (FA), reduce cell wall sugar accessibility and hamper biochemical fuel production. Toward identifying the timing and key parameters of cell wall recalcitrance across different switchgrass genotypes, this study measured cell wall composition and lignin biosynthesis gene expression in three switchgrass genotypes, A4 and AP13, representing the lowland ecotype, and VS16, representing the upland ecotype, at three developmental stages [Vegetative 3 (V3), Elongation 4 (E4), and Reproductive 3 (R3)] and three segments (S1–S3) of the E4 stage under greenhouse conditions. A decrease in cell wall digestibility and an increase in phenylpropanoids occur across development. Compared with AP13 and A4, VS16 has significantly less lignin and greater cell wall digestibility at the V3 and E4 stages; however, differences among genotypes diminish by the R3 stage. Gini correlation analysis across all genotypes revealed that lignin and p CA, but also pectin monosaccharide components, show the greatest negative correlations with digestibility. Lignin and p CA accumulation is delayed compared with expression of phenylpropanoid biosynthesis genes, while FA accumulation coincides with expression of these genes. The different cell wall component accumulation profiles and gene expression correlations may have implications for system biology approaches to identify additional gene products with cell wall component synthesis and regulation functions.

09 BIOMASS FUELS↗
DOE OSTI2020

Materials Data on Li2V2P2(H4O5)3 by Materials Project

Li2V2P2(H4O5)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.04–2.20 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 three PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.89–2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.89–2.14 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.89–2.15 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.89–2.14 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 three VO6 octahedra and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–53°. 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 corners with three VO6 octahedra and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of P–O bond distances ranging from 1.53–1.59 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 corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twentieth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one V3+, one P5+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one V3+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one V3+, one P5+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one V3+, one P5+, and one H1+ 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 trigonal planar geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V3+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V3+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V3+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V3+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one V3+, one P5+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one V3+, one P5+, and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one V3+, one P5+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one V3+, one P5+, and two H1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCrO3 by Materials Project

V(CrO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.06 Å. In the second V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.47 Å. In the third V3+ site, V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.85–2.45 Å. In the fourth V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.07 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.73–2.04 Å. In the second Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–2.48 Å. In the third Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.82–2.47 Å. In the fourth Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.71–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two V3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3BO6 by Materials Project

V3BO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. 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 eight equivalent VO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.91–2.20 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with three VO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.91–2.15 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six VO6 octahedra and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three V3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V4(OF3)3 by Materials Project

Li3V4(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and two F1- atoms. The Li–O bond length is 2.28 Å. There is one shorter (1.71 Å) and one longer (1.85 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.45 Å. There are a spread of Li–F bond distances ranging from 1.87–2.42 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one V3+, one O2-, and three F1- atoms. The Li–V bond length is 2.15 Å. The Li–O bond length is 1.58 Å. There are one shorter (1.91 Å) and two longer (2.27 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one V3+, one O2-, and three F1- atoms. The Li–V bond length is 2.16 Å. The Li–O bond length is 1.57 Å. There are a spread of Li–F bond distances ranging from 1.91–2.30 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.45 Å. There are a spread of Li–F bond distances ranging from 1.82–2.46 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one V3+, one O2-, and three F1- atoms. The Li–V bond length is 2.16 Å. The Li–O bond length is 1.58 Å. There are one shorter (1.94 Å) and two longer (2.28 Å) Li–F bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one V3+, one O2-, and three F1- atoms. The Li–V bond length is 2.18 Å. The Li–O bond length is 1.70 Å. There are one shorter (2.04 Å) and two longer (2.18 Å) Li–F bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.69 Å) and one longer (1.81 Å) Li–F bond length. In the ninth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.72–2.49 Å. In the tenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.43 Å. There are a spread of Li–F bond distances ranging from 1.92–2.45 Å. In the eleventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.71–2.43 Å. In the twelfth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.72–2.46 Å. There are sixteen inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a distorted pentagonal bipyramidal geometry to one Li1+, one O2-, and five F1- atoms. The V–O bond length is 1.99 Å. There are a spread of V–F bond distances ranging from 1.92–2.63 Å. In the second V3+ site, V3+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.20 Å) and one longer (1.26 Å) V–F bond length. In the third V3+ site, V3+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.95 Å) and one longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.83–2.52 Å. In the fourth V3+ site, V3+ is bonded in a 4-coordinate geometry to one Li1+, one O2-, and five F1- atoms. The V–O bond length is 2.00 Å. There are a spread of V–F bond distances ranging from 1.95–2.62 Å. In the fifth V3+ site, V3+ is bonded in a distorted bent 150 degrees geometry to one O2- and two F1- atoms. The V–O bond length is 2.52 Å. There is one shorter (1.21 Å) and one longer (1.22 Å) V–F bond length. In the sixth V3+ site, V3+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) V–F bond length. In the seventh V3+ site, V3+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.21 Å) and one longer (1.25 Å) V–F bond length. In the eighth V3+ site, V3+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. 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 1.79–2.53 Å. In the ninth V3+ site, V3+ is bonded in a distorted bent 150 degrees geometry to two F1- atoms. There is one shorter (1.21 Å) and one longer (1.23 Å) V–F bond length. In the tenth V3+ site, V3+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) V–F bond length. In the eleventh V3+ site, V3+ is bonded in a 4-coordinate geometry to one Li1+, one O2-, and five F1- atoms. The V–O bond length is 2.01 Å. There are a spread of V–F bond distances ranging from 1.92–2.61 Å. In the twelfth V3+ site, V3+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.20 Å) and one longer (1.25 Å) V–F bond length. In the thirteenth V3+ site, V3+ is bonded in a distorted square co-planar geometry to two O2- and two F1- atoms. There is one shorter (1.92 Å) and one longer (2.05 Å) V–O bond length. There is one shorter (1.90 Å) and one longer (1.92 Å) V–F bond length. In the fourteenth V3+ site, V3+ is bonded in a 4-coordinate geometry to one Li1+, one O2-, and five F1- atoms. The V–O bond length is 2.00 Å. There are a spread of V–F bond distances ranging from 1.93–2.61 Å. In the fifteenth V3+ site, V3+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.20 Å) and one longer (1.26 Å) V–F bond length. In the sixteenth V3+ site, V3+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.93 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one V3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V3+ and one F1- atom. The O–F bond length is 2.63 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V3+, and one F1- atom. The O–F bond length is 2.76 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one V3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one V3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V3+, and one F1- atom. The O–F bond length is 2.73 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one V3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one V3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one V3+ atom. There are thirty-six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a water-like geometry to two Li1+ atoms. In the fourteenth F1- site, F1- is bonded in a water-like geometry to two Li1+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the twenty-first F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one V3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two V3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Li1+ and one F1- atom. The F–F bond length is 2.29 Å. In the twenty-eighth F1- site, F1- is bonded in a water-like geometry to two Li1+ atoms. In the twenty-ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the thirtieth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the thirty-first F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the thirty-second F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the thirty-third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+, one V3+, three O2-, and one F1- atom. In the thirty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the thirty-sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2V9CrS16 by Materials Project

V9CrTl2S16 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four TlS10 cuboctahedra, corners with six VS6 octahedra, edges with four VS6 octahedra, a faceface with one TlS10 cuboctahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–S bond distances ranging from 2.27–2.51 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four TlS10 cuboctahedra, corners with two equivalent CrS6 octahedra, corners with four VS6 octahedra, edges with four VS6 octahedra, a faceface with one TlS10 cuboctahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of V–S bond distances ranging from 2.26–2.54 Å. In the third V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent TlS10 cuboctahedra, corners with four 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 50–53°. There are a spread of V–S bond distances ranging from 2.26–2.62 Å. In the fourth V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent TlS10 cuboctahedra, corners with four VS6 octahedra, an edgeedge with one TlS10 cuboctahedra, edges with two equivalent CrS6 octahedra, edges with four VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–S bond distances ranging from 2.24–2.64 Å. In the fifth 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 (2.38 Å) and two longer (2.40 Å) V–S bond lengths. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four equivalent VS6 octahedra, edges with four equivalent TlS10 cuboctahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.35 Å) and two longer (2.37 Å) Cr–S bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, 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 11–42°. There are a spread of Tl–S bond distances ranging from 3.20–3.32 Å. In the second Tl1+ site, Tl1+ is bonded to ten S2- atoms to form distorted TlS10 cuboctahedra that share corners with fourteen VS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent CrS6 octahedra, faces with two equivalent TlS10 cuboctahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of Tl–S bond distances ranging from 3.21–3.33 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent V3+, one Cr3+, and two equivalent Tl1+ atoms. 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 5-coordinate geometry to five V3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V3+ and two equivalent Tl1+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three V3+ and two equivalent Tl1+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four V3+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two V3+, two equivalent Cr3+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V4(OF3)3 by Materials Project

Li3V4(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 1.92 Å. There are a spread of Li–F bond distances ranging from 2.03–2.51 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 (2.03 Å) and one longer (2.28 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.56 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 (2.25 Å) and one longer (2.36 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.94 Å. There are a spread of Li–F bond distances ranging from 1.95–2.57 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (1.95 Å) and one longer (2.20 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.03–2.12 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 (2.00 Å) and one longer (2.43 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.96–2.52 Å. There are eight 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 33–46°. There is one shorter (1.92 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.01–2.12 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 33–43°. There is one shorter (1.92 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.04–2.10 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 37–46°. The V–O bond length is 1.84 Å. There are a spread of V–F bond distances ranging from 2.01–2.12 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 29–43°. The V–O bond length is 1.84 Å. There are a spread of V–F bond distances ranging from 2.02–2.12 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 35–46°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 1.95–2.09 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 29–43°. There is one shorter (1.83 Å) and one longer (1.93 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.06–2.13 Å. In the seventh 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 35–42°. There is one shorter (1.88 Å) and one longer (1.93 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.04–2.16 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 35–46°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 2.01–2.12 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+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate 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 distorted trigonal pyramidal geometry to two Li1+ and two V3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one 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 in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. 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 in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the eighth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one 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 4-coordinate geometry to two Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2VCoF7 by Materials Project

Na2VCoF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.45–2.83 Å. 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 CoF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Na–F bond distances ranging from 2.22–2.85 Å. In the third Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.47–2.85 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.47–2.82 Å. In the fifth Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share a cornercorner with one NaF8 hexagonal bipyramid, a cornercorner with one VF6 octahedra, edges with three NaF8 hexagonal bipyramids, edges with three VF6 octahedra, and edges with three CoF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Na–F bond distances ranging from 2.29–2.82 Å. In the sixth Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two NaF8 hexagonal bipyramids, corners with two VF6 octahedra, an edgeedge with one NaF8 hexagonal bipyramid, edges with two equivalent VF6 octahedra, and edges with four CoF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Na–F bond distances ranging from 2.18–2.89 Å. There are three 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 NaF8 hexagonal bipyramids, corners with four CoF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of V–F bond distances ranging from 1.97–2.00 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four CoF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. In the third V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two NaF8 hexagonal bipyramids, corners with four CoF6 octahedra, and edges with three NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of V–F bond distances ranging from 1.97–2.00 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four VF6 octahedra, and edges with four NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Co–F bond distances ranging from 2.02–2.07 Å. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four VF6 octahedra, and edges with five NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Co–F bond distances ranging from 2.02–2.05 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one V3+, and one Co2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Co2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Co2+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Co2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Co2+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V3+, and one Co2+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Co2+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Co2+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Co2+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Co2+ atoms. In the eleventh 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 twelfth 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 thirteenth 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 fourteenth F1- site, F1- is bonded to three Na1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FNa3V tetrahedra.

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 to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–75°. There are a spread of Li–F bond distances ranging from 1.88–2.02 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.06 Å) and one longer (2.18 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 1.93–2.37 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 1.88–2.65 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 (2.00 Å) and one longer (2.56 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.24 Å. There are a spread of Li–F bond distances ranging from 1.88–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–76°. There are a spread of Li–F bond distances ranging from 1.87–2.03 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.26 Å. There are a spread of Li–F bond distances ranging from 1.92–2.39 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 (2.02 Å) and one longer (2.21 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.67 Å. In the tenth Li1+ site, Li1+ is bonded to one O2- and four F1- atoms to form distorted LiOF4 trigonal bipyramids that share corners with three VO2F4 octahedra and edges with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. The Li–O bond length is 2.08 Å. There are a spread of Li–F bond distances ranging from 1.91–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.00 Å) and one longer (2.66 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.52 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There is one shorter (1.88 Å) and one longer (1.91 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.02–2.14 Å. In the second 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 a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. The V–O bond length is 1.91 Å. There are a spread of V–F bond distances ranging from 1.94–2.08 Å. In the third V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, a cornercorner with one LiOF4 trigonal bipyramid, and an edgeedge with one LiOF4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–53°. There is one shorter (1.97 Å) and one longer (1.98 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.10 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, a cornercorner with one LiOF4 trigonal bipyramid, and an edgeedge with one LiOF4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–53°. There is one shorter (1.95 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.01–2.08 Å. In the fifth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There is one shorter (1.88 Å) and one longer (1.92 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.03–2.14 Å. In the sixth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four equivalent VOF5 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiOF4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–48°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.90–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the third O2- site, O2- is bonded in a 4-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 distorted see-saw-like geometry to two Li1+ and two V3+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three 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 four FLi3V tetrahedra and a cornercorner with one FLi2V2 trigonal pyramid. In the seventh F1- site, F1- is bonded to three Li1+ and one V3+ atom to form corner-sharing FLi3V tetrahedra. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. 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 and corners with five FLi2V2 trigonal pyramids. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two V3+ atoms. In the twelfth 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 and corners with three equivalent FLi2V2 trigonal pyramids. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one V3+ atom. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fifteenth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one V3+ atom. In the sixteenth 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, corners with three FLi2V2 trigonal pyramids, and an edgeedge with one FLi2V2 trigonal pyramid. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded to two Li1+ and two V3+ atoms to form distorted corner-sharing FLi2V2 trigonal pyramids. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VZnF5 by Materials Project

VZnF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one VZnF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 2.07–2.23 Å. In the second V3+ site, V3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of V–F bond distances ranging from 1.66–2.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.52–2.47 Å. In the second Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.50–2.47 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one V3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one V3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one V3+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one V3+ and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one V3+ and one Zn2+ atom. In the eighth F1- site, F1- is bonded in a water-like geometry to one V3+ and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom.

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