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DOE OSTI2020

Materials Data on LiVSiO4 by Materials Project

LiVSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.62 Å. V3+ is bonded to seven O2- atoms to form distorted VO7 pentagonal bipyramids that share corners with three equivalent SiO4 tetrahedra, edges with three equivalent VO7 pentagonal bipyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.11–2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent VO7 pentagonal bipyramids and edges with two equivalent VO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one V3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V(BO3)2 by Materials Project

Li3V(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent VO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.07 Å. V3+ is bonded to seven O2- atoms to form VO7 pentagonal bipyramids that share corners with four equivalent LiO4 tetrahedra and an edgeedge with one VO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 2.10–2.28 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one V3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UVSe3 by Materials Project

UVSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U3+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.84–3.30 Å. V3+ is bonded to six Se2- atoms to form corner-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are two shorter (2.57 Å) and four longer (2.62 Å) V–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent U3+ and two equivalent V3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent U3+ and two equivalent V3+ atoms to form distorted corner-sharing SeU2V2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVF4 by Materials Project

LiVF4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are two shorter (1.91 Å) and two longer (2.15 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.86 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of V–F bond distances ranging from 1.91–2.01 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of V–F bond distances ranging from 1.96–1.99 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two V3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent V3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VPCO7 by Materials Project

Li2VCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.24 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 64–76°. There are a spread of Li–O bond distances ranging from 1.99–2.33 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.99–2.15 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ 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 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3CrO8 by Materials Project

Li4V3CrO8 is alpha Po-derived structured and 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 to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.16–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CrO6 octahedra, corners with four VO6 octahedra, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 2.18–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CrO6 octahedra, corners with four VO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.15–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.16–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CrO6 octahedra, corners with four VO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Li–O bond distances ranging from 2.16–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.15–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CrO6 octahedra, corners with four VO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.17–2.21 Å. There are six 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, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.05–2.07 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. All V–O bond lengths are 2.06 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.05–2.08 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of V–O bond distances ranging from 2.05–2.07 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.05–2.08 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are one shorter (2.03 Å) and five longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Cr–O bond distances ranging from 2.03–2.05 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixteenth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3OF11 by Materials Project

Li4V3OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.09 Å. In the second 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 47–70°. There are a spread of Li–F bond distances ranging from 1.86–2.04 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 (2.14 Å) and one longer (2.28 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.55 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.65 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.10 Å. In the sixth 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 47–76°. There are a spread of Li–F bond distances ranging from 1.90–1.94 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.99 Å) and one longer (2.36 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.91–2.54 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.53 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 35–46°. There is one shorter (1.85 Å) and one longer (1.93 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.02–2.15 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. In the third V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of V–F bond distances ranging from 1.91–2.03 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, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–46°. There is one shorter (1.86 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.97–2.17 Å. In the fifth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of V–F bond distances ranging from 1.92–2.07 Å. In the sixth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of V–F bond distances ranging from 1.97–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. 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 in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted tetrahedral geometry to three Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twentieth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the twenty-first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Integrated Mecical Model (IMM) 4.0 Verification and Validation (VV) Testing (HRP IWS 2016)

Timeline, partial treatment, and alternate medications were added to the IMM to improve the fidelity of this model to enhance decision support capabilities. Using standard design reference missions, IMM VV testing compared outputs from the current operational IMM (v3) with those from the model with added functionalities (v4). These new capabilities were examined in a comparative, stepwise approach as follows: a) comparison of the current operational IMM v3 with the enhanced functionality of timeline alone (IMM 4.T), b) comparison of IMM 4.T with the timeline and partial treatment (IMM 4.TPT), and c) comparison of IMM 4.TPT with timeline, partial treatment and alternative medication (IMM 4.0).

risk assessment↗
DOE OSTI2020

Materials Data on Na5V2P(CO4)4 by Materials Project

Na5V2P(CO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.65 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.61 Å. V3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.02–2.09 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 is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVPO4F by Materials Project

LiVPO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.96–2.35 Å. The Li–F bond length is 2.70 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.93–2.39 Å. The Li–F bond length is 2.63 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.89–2.43 Å. The Li–F bond length is 2.63 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.38 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.66 Å. There are one shorter (2.59 Å) and one longer (2.69 Å) Li–F bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two VO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 1.93–2.21 Å. The Li–F bond length is 2.00 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. There are one shorter (1.93 Å) and one longer (2.40 Å) Li–F bond lengths. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent VO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.95–2.13 Å. There are one shorter (2.02 Å) and one longer (2.06 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent VO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.92–2.13 Å. There are one shorter (2.02 Å) and one longer (2.06 Å) V–F bond lengths. In the third V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent VO4F2 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) V–F bond lengths. In the fourth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent VO4F2 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) V–F bond lengths. In the fifth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent VO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.13 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) V–F bond lengths. In the sixth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent VO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. Both V–F bond lengths are 2.03 Å. In the seventh V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent VO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. There are one shorter (2.00 Å) and one longer (2.07 Å) V–F bond lengths. In the eighth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent VO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.11 Å. There are one shorter (2.02 Å) and one longer (2.11 Å) V–F bond lengths. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one V3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V3+, and one P5+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one 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 water-like geometry to two V3+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

TPSAS-NF1676L-20108-DND

This presentation describes several enhancements planned for the version 4 aerosol subtyping and lidar ratio selection algorithms of the Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP) instrument. The CALIOP subtyping algorithm determines the most likely aerosol type from CALIOP measurements (attenuated backscatter, estimated particulate depolarization ratios de, layer altitude), and surface type. The aerosol type, so determined, is associated with a lidar ratio (LR) from a discrete set of values. In the version 3 algorithms, there are 6 pairs of 532 and 1064 nm lidar ratios. Some of these lidar ratios will be updated in the version 4 algorithms. In particular, the dust and polluted dust will be adjusted to reflect the latest measurements and model studies of these types. The algorithms are being updated to eliminate the occasional confusion between smoke and clean marine aerosols seen in version 3 by modifications to the elevated layer flag definitions that are used to determine the presence of smoke aerosols over the ocean. In the subtyping algorithms pure dust is determined by high estimated particulate depolarization ratios [de > 0.20]. Mixtures of dust and other aerosol types are determined by intermediate values of the estimated depolarization ratio [0.075< de <0.2]. The version 3 algorithms are limited to mixtures of dust and smoke, the so-called polluted dust aerosol type. To differentiate between mixtures of dust and smoke, and dust and marine aerosols, a new aerosol type will be added in the version 4 data products. In the revised classification algorithms, polluted dust will still defined as dust + smoke/pollution but in the marine boundary layer instances of moderate depolarization will be typed as dusty marine aerosols with a lower lidar ratio [LR = 35 sr] than polluted dust [currently LR = 55 sr]. The dusty marine type introduced in version 4 is modeled as a mixture of dust + marine aerosol. In the v3 algorithms the frequency of dust and polluted dust aerosols at daytime is higher than at nighttime. We present possible reasons for this and present the v4 distributions resulting from both improved background slope corrections of the daytime depolarization ratios and changes to the daytime thresholds for the polluted dust and dusty marine types of version 4. To gauge the impact of the enhancements, we contrast the following between versions 3 and 4: aerosol type, parameter distributions of each type, layer heights of maximum frequency, and distributions of smoke in biomass burning regions. To illustrate specific impacts the presentation shows case studies of version 3 and version 4 vertical feature masks of the aerosol subtypes, where appropriate, for the above enhancements.

A Omar↗
NASA NTRS2003

Application of Land Surface Data Assimilation to Simulations of Sea Breeze Circulations

A technique has been developed for assimilating GOES-derived skin temperature tendencies and insolation into the surface energy budget equation of a mesoscale model so that the simulated rate of temperature change closely agrees with the satellite observations. A critical assumption of the technique is that the availability of moisture (either from the soil or vegetation) is the least known term in the model's surface energy budget. Therefore, the simulated latent heat flux, which is a function of surface moisture availability, is adjusted based upon differences between the modeled and satellite- observed skin temperature tendencies. An advantage of this technique is that satellite temperature tendencies are assimilated in an energetically consistent manner that avoids energy imbalances and surface stability problems that arise from direct assimilation of surface shelter temperatures. The fact that the rate of change of the satellite skin temperature is used rather than the absolute temperature means that sensor calibration is not as critical. The sea/land breeze is a well-documented mesoscale circulation that affects many coastal areas of the world including the northern Gulf Coast of the United States. The focus of this paper is to examine how the satellite assimilation technique impacts the simulation of a sea breeze circulation observed along the Mississippi/Alabama coast in the spring of 2001. The technique is implemented within the PSUNCAR MM5 V3-5 and applied at spatial resolutions of 12- and 4-km. It is recognized that even 4-km grid spacing is too coarse to explicitly resolve the detailed, mesoscale structure of sea breezes. Nevertheless, the model can forecast certain characteristics of the observed sea breeze including a thermally direct circulation that results from differential low-level heating across the land-sea interface. Our intent is to determine the sensitivity of the circulation to the differential land surface forcing produced via the assimilation of GOES skin temperature tendencies. Results will be quantified through statistical verification techniques.

Mackaro, Scott↗
DOE OSTI2020

Materials Data on Li4V3CrO8 by Materials Project

Li4V3CrO8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.15–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.17–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.17–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with three VO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.16–2.20 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 six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. All V–O bond lengths are 2.06 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.05 Å) and four longer (2.06 Å) V–O bond lengths. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.05 Å) and four longer (2.06 Å) V–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cr–O bond distances ranging from 2.03–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with six OLi3V2Cr octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of corner and edge-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of corner and edge-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of corner and edge-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of corner and edge-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+, one V3+, and two equivalent Cr3+ atoms to form a mixture of corner and edge-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3V(BO3)2 by Materials Project

Na3V(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.48 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one NaO5 trigonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.37 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one VO5 trigonal bipyramid, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one VO5 trigonal bipyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share a cornercorner with one NaO5 trigonal bipyramid and edges with three NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.96–2.17 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one V3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and 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 to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO2F4 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.12–2.27 Å. There are two shorter (2.07 Å) and one longer (2.09 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. There are one shorter (1.99 Å) and two longer (2.11 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.56 Å. There are one shorter (2.10 Å) and one longer (2.26 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO2F4 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with five LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 1.90–2.42 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.17–2.31 Å. There are a spread of Li–F bond distances ranging from 1.99–2.06 Å. In the sixth Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form distorted LiO2F4 octahedra that share corners with three LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are one shorter (1.89 Å) and one longer (2.37 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.02–2.50 Å. In the seventh Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.18–2.29 Å. There are two shorter (2.05 Å) and one longer (2.10 Å) Li–F bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.94–2.54 Å. The Li–F bond length is 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 four LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. In the second V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with five LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of V–O bond distances ranging from 1.97–2.11 Å. The V–F bond length is 2.17 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of V–O bond distances ranging from 2.03–2.10 Å. In the fourth V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with five LiO3F3 octahedra, edges with four LiO4F2 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of V–O bond distances ranging from 1.96–2.03 Å. Both V–F bond lengths are 2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share corners with two FLi3V3 octahedra, corners with four OLi6 octahedra, edges with two equivalent FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two OLi6 octahedra, corners with four FLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form distorted FLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–22°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 6–23°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVO2 by Materials Project

LiVO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd 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, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.13 Å) and four longer (2.17 Å) Li–O bond lengths. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.04 Å) and four longer (2.06 Å) V–O bond lengths. O2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.87 Å) and one longer (2.44 Å) Li–O bond lengths. There are two shorter (2.03 Å) and two longer (2.39 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO5F octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.17 Å) and two longer (2.22 Å) Li–O bond lengths. There are one shorter (2.02 Å) and two longer (2.08 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.22–2.27 Å. There are two shorter (2.03 Å) and one longer (2.10 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO4F2 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 1.92–2.42 Å. Both Li–F bond lengths are 2.11 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.19–2.21 Å. There are one shorter (2.03 Å) and two longer (2.09 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.17–2.22 Å. All Li–F bond lengths are 2.07 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are two shorter (1.93 Å) and two longer (2.44 Å) Li–O bond lengths. There are one shorter (2.11 Å) and one longer (2.28 Å) Li–F bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.91–2.53 Å. The Li–F bond length is 2.24 Å. In the ninth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with six LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are two shorter (2.21 Å) and one longer (2.34 Å) Li–O bond lengths. All Li–F bond lengths are 2.05 Å. In the tenth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. All Li–O bond lengths are 2.20 Å. There are one shorter (2.00 Å) and two longer (2.11 Å) Li–F bond lengths. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with three LiO3F3 octahedra, edges with three LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 2.01–2.06 Å. The V–F bond length is 2.15 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the third V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with four LiO3F3 octahedra, an edgeedge with one LiO4F2 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of V–O bond distances ranging from 1.97–2.02 Å. Both V–F bond lengths are 2.18 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.05–2.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with four FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the sixth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five FLi6 octahedra, edges with two FLi3V3 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the ninth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi6 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the third F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fifth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Videos, photos, and AI-derived grain size data associated with “High-throughput AI Video Surveys Enable Reproducible Multiscale Sediment Size Mapping, with Implications for Hydrobiogeochemical Parameterization”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the manuscript “High-throughput AI Video Surveys Enable Reproducible Multiscale Sediment Size Mapping, with Implications for Hydrobiogeochemical Parameterization” under review. This data package includes five data types: 1) raw photos and videos from drone survey and walking smartphone surveys; 2) images derived from raw videos; 3) manual labeling of reference scales; 4) metadata for all images and photo resolution derived from artificial intelligence (AI) models or manual labels, 5) grain size data obtained from AI models for all photos, 6) metadata and grain size data after quality control, 7) summaries of sample efficiency for all data, and 8) computational fluid dynamics (CFD) data used to support hydro-biogeochemical (HBGC) parameter estimation. Such data is used to 1) demonstrate significant improvements in accuracy, efficiency, and quality control for grain size data collection with the help of AI models, 2) study the spatial heterogeneity of grain size and observation reproducibility based on tens of thousands of data points generated by the AI models, and 3) evaluate the impacts of grain size heterogeneity on key HBGC parameters across sediment-to-reach and hourly-to-yearly scales. In particular, the data package contains 116 folders and 179696 files. The files include 41 videos in .mov format, 64047 photos in .jpg format, 13541 video-derived photos in .png format, 12747 segmentation mask data in .tif format, 12747 segmentation data in .json format, 24771 .csv files that with metadata and grain size for each individual photo as well as water depth and velocity data from CFD and observation, 51791 .txt files of raw AI predicted labels, and 11 flight record data in .srt format. The summary for all metadata and grain size statistics information is included in “Scales_V3_NG.csv” and “Statistics_V3_NG.csv”. The summary for data that pass data quality control (QC) level 0-2 is included in “QCStatistics_V3_NG.csv”. The QC level 0 represents photos whose photo resolution is positive, excluding photos that miss reference scale. The QC level 1 means reference scale circularity uncertainty is less than 5% for smartphone images while representing photo resolution is larger than 0.44 mm/pixel for drone images. The QC level 2 means excluding photos whose grain number is less than 100, a minimum number of grains recommended by classic literature. The summary for each video’s name, length, frame rates, survey area, grain number, survey efficiency, etc. can be found in “QCSummary_V3_NG.csv”. The summary for site name, GPS coordinates, and number of images at each site can be found in “SitesSummary_V3_*.csv” files. Overall computational efficiency summary is reported in Table 4 of accompanying manuscript. Additionally, the nitrate concentration data used in this work was downloaded from an existing dataset published on ESS-DIVE (Boat-Dragged Sensor Hanford Reach.csv; Conner A. et al., 2020). We thank the United States Forest Service, Washington Department of Fish and Wildlife, Washington Department of Natural Resources, Cowiche Canyon Conservatory, Port of Benton, and the Confederated Tribes and Bands of the Yakama Nation for access to field locations where the data were collected. We also thank the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate data collection and optimization of data usage according to their values and worldview.

54 ENVIRONMENTAL SCIENCES↗