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DOE OSTI2020

Materials Data on Li4VCr3O8 by Materials Project

Li4VCr3O8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent VO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one VO6 octahedra, edges with five CrO6 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 2.13–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.17 Å) and two longer (2.18 Å) Li–O bond lengths. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.05 Å) and two longer (2.07 Å) V–O bond lengths. 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 equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.03 Å) and two 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 equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cr–O bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one V3+, and two equivalent 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 second O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third 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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn2Nb3V3O16 by Materials Project

Li4Nb3V3Mn2O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–1.96 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four NbO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 2.02–2.13 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 2.19–2.28 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnNbV trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent V3+, and one Mn2+ atom to form distorted OLiMnV2 tetrahedra that share corners with two equivalent OLiNbV2 tetrahedra, corners with six OLiMnV2 trigonal pyramids, and edges with two equivalent OLiMnNbV trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent V3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent V3+ atoms to form distorted OLiNbV2 tetrahedra that share corners with two equivalent OLiMnV2 tetrahedra, corners with six OLiMnNbV trigonal pyramids, and an edgeedge with one OLiMnV2 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one V3+ atom to form distorted OLiNb2V trigonal pyramids that share corners with four equivalent OLiMnNbV tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and edges with two equivalent OLiMnNbV trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Mn2+ atom to form distorted OLiMnNbV trigonal pyramids that share corners with three OLiMnV2 tetrahedra, corners with four OLiMnV2 trigonal pyramids, an edgeedge with one OLiMnV2 tetrahedra, and an edgeedge with one OLiMnNbV trigonal pyramid. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent V3+, and one Mn2+ atom to form distorted OLiMnV2 trigonal pyramids that share corners with four OLiMnNbV tetrahedra, corners with three OLiNb2V trigonal pyramids, and an edgeedge with one OLiNbV2 tetrahedra. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Mn2+ atom to form distorted OLiMnNbV tetrahedra that share a cornercorner with one OLiMnNbV tetrahedra, corners with six OLiMnV2 trigonal pyramids, and an edgeedge with one OLiMnNbV tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one V3+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V3+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nb5+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VSi4(HO6)2 by Materials Project

Li3VSi4(HO6)2 crystallizes in the triclinic P-1 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 2.02–2.33 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.80 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.68 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.12 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are two inequivalent H1+ sites. In the 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V3+, and one Si4+ atom to form distorted corner-sharing OLi2VSi tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded to two Li1+, one V3+, and one Si4+ atom to form distorted corner-sharing OLi2VSi tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V3+, and one Si4+ 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 in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.54 Å. There are one shorter (2.08 Å) and one longer (2.28 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 3–7°. There are a spread of Li–O bond distances ranging from 2.12–2.31 Å. There are a spread of Li–F bond distances ranging from 1.99–2.11 Å. In the third 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 VO5F octahedra, edges with three VO5F octahedra, and edges with six LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–O bond distances ranging from 2.15–2.35 Å. There are one shorter (2.03 Å) and two longer (2.04 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with five LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 1.92–2.34 Å. There are one shorter (2.16 Å) and one longer (2.18 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 VO6 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.21–2.30 Å. There are one shorter (1.95 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 VO4F2 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.18–2.29 Å. There are two shorter (2.03 Å) and one longer (2.12 Å) Li–F bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.88 Å) and one longer (2.38 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.03–2.50 Å. 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 1.92–2.51 Å. The Li–F bond length is 2.30 Å. There are four 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 five LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of V–O bond distances ranging from 1.97–2.09 Å. The V–F bond length is 2.13 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO3F3 octahedra, edges with three LiO4F2 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of V–O bond distances ranging from 2.04–2.09 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 six LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of V–O bond distances ranging from 2.00–2.11 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 two LiO3F3 octahedra, edges with two equivalent LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of V–O bond distances ranging from 1.94–2.03 Å. There are one shorter (2.16 Å) and one longer (2.17 Å) V–F bond lengths. 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 three OLi6 octahedra, corners with three FLi3V3 octahedra, edges with three FLi3V3 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi6 octahedra, corners with three FLi3V3 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. 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 1–7°. In the fourth 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 five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the fifth 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 1–19°. In the sixth 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, an edgeedge with one FLi6 octahedra, and edges with eleven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the seventh 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 0–18°. 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 5–19°. 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 2–22°. 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 4–8°. 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 5–22°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form distorted 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 5–23°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VCrO4 by Materials Project

Li2VCrO4 is alpha Po-derived structured and 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 to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 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 2.12–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with four 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 2.13–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two VO6 octahedra, edges with four 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 2.17–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 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 2.16–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 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 four shorter (2.18 Å) and two longer (2.19 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 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 a spread of Li–O bond distances ranging from 2.16–2.23 Å. There are three 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 VO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.04 Å) and two longer (2.08 Å) V–O bond lengths. 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 VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 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 six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. There are three 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, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (2.03 Å) and four 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, 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 three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the third 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 4–5°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. There are twelve inequivalent O2- sites. In the first 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 octahedral tilt angles are 1°. In the second 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 1–2°. In the third 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 fourth 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 0–2°. In the fifth 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 sixth 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 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 octahedral tilt angles are 1°. In the eighth 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 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+, 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 0–2°. In the eleventh 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 0–2°. In the twelfth 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 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 LiOF5 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 4–12°. There are a spread of Li–O bond distances ranging from 2.18–2.22 Å. There are a spread of Li–F bond distances ranging from 1.97–2.19 Å. In the second 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 VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–O bond distances ranging from 2.12–2.30 Å. There are a spread of Li–F bond distances ranging from 2.01–2.13 Å. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted 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 3–16°. There are a spread of Li–O bond distances ranging from 1.87–2.33 Å. There are two shorter (2.19 Å) and one longer (2.34 Å) Li–F bond lengths. In the fourth 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 1.89–2.68 Å. The Li–F bond length is 2.27 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO3F3 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 3–14°. There are a spread of Li–O bond distances ranging from 1.90–2.38 Å. There are one shorter (2.09 Å) and one longer (2.12 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. The Li–O bond length is 2.14 Å. There are a spread of Li–F bond distances ranging from 1.97–2.38 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with eight LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 1.94–2.50 Å. The Li–F bond length is 2.19 Å. In the eighth 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 VO5F octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Li–O bond distances ranging from 2.27–2.31 Å. There are two shorter (2.04 Å) and one longer (2.07 Å) Li–F bond lengths. 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 five LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of V–O bond distances ranging from 2.03–2.10 Å. In the second V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with four LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–O bond distances ranging from 2.00–2.10 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 six LiO4F2 octahedra, edges with six LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–O bond distances ranging from 2.02–2.11 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 six LiO4F2 octahedra, edges with four LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of V–O bond distances ranging from 1.94–2.00 Å. There are one shorter (2.23 Å) and one longer (2.26 Å) V–F bond lengths. 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 two equivalent OLi3V3 octahedra, corners with four FLi3V3 octahedra, edges with three FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five FLi3V3 octahedra, edges with two FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. In the third 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 two equivalent FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the fourth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with three OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. In the fifth 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 1–11°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. 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 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 4–20°. 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 three FLi6 octahedra, edges with five FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with five FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. 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 three OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with seven FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. 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 four OLi3V3 octahedra, and edges with six FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 6–24°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVP2(HO4)2 by Materials Project

LiVP2(HO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.37–2.86 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.28 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.76–2.33 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.48 Å. In the second V3+ site, V3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.46 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 1.74–2.49 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra and corners with two equivalent PO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.65–2.33 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.37–1.85 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of P–O bond distances ranging from 1.24–1.75 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.50–1.71 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 trigonal pyramids that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.40–1.75 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.35–1.90 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.37–1.81 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.09 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (0.96 Å) and one longer (1.38 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.08 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.51 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.70 Å) H–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one V3+, one P5+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to 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 distorted T-shaped geometry to one V3+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5V(FeSe10)2 by Materials Project

Nb5V(FeSe10)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Nb5V(FeSe10)2 sheet oriented in the (0, 1, 0) direction. there are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.82 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.77 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.83 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.79 Å. In the fifth Nb5+ site, Nb5+ is bonded to six Se+1.70- atoms to form distorted NbSe6 octahedra that share an edgeedge with one VSe6 octahedra and edges with three FeSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.46–2.77 Å. V3+ is bonded to six Se+1.70- atoms to form distorted VSe6 octahedra that share an edgeedge with one NbSe6 octahedra and edges with three FeSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.39–2.68 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se+1.70- atoms to form FeSe6 octahedra that share an edgeedge with one NbSe6 octahedra, an edgeedge with one FeSe6 octahedra, and edges with two equivalent VSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.41–2.52 Å. In the second Fe3+ site, Fe3+ is bonded to six Se+1.70- atoms to form FeSe6 octahedra that share an edgeedge with one VSe6 octahedra, an edgeedge with one FeSe6 octahedra, and edges with two equivalent NbSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.39–2.56 Å. There are twenty inequivalent Se+1.70- sites. In the first Se+1.70- site, Se+1.70- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+, one V3+, and one Fe3+ atom. In the second Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one Nb5+, one V3+, and one Fe3+ atom. In the third Se+1.70- site, Se+1.70- is bonded in a distorted trigonal non-coplanar geometry to two Nb5+ and one Fe3+ atom. In the fourth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Nb5+ and one Fe3+ atom. In the fifth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the seventh Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the eighth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the ninth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Nb5+ and one Fe3+ atom. In the tenth Se+1.70- site, Se+1.70- is bonded to three Nb5+ and one V3+ atom to form distorted edge-sharing SeNb3V trigonal pyramids. In the eleventh Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Nb5+ and one Fe3+ atom. In the twelfth Se+1.70- site, Se+1.70- is bonded to four Nb5+ atoms to form distorted edge-sharing SeNb4 trigonal pyramids. In the thirteenth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fourteenth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifteenth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixteenth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the seventeenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one Nb5+, one V3+, and one Fe3+ atom. In the eighteenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one V3+ and two Fe3+ atoms. In the nineteenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one Nb5+, one V3+, and one Fe3+ atom. In the twentieth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one Nb5+ and two Fe3+ atoms.

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 four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.92–2.48 Å. There are one shorter (2.09 Å) and one longer (2.11 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–O bond distances ranging from 1.92–2.43 Å. There are one shorter (2.10 Å) and one longer (2.13 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with three LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are one shorter (2.29 Å) and one longer (2.31 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.96–2.28 Å. In the fourth 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 VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are one shorter (2.20 Å) and two longer (2.30 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.03–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 1.91–2.41 Å. There are a spread of Li–F bond distances ranging from 2.00–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Li–O bond distances ranging from 1.93–2.43 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Li–F bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO2F4 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.92–2.45 Å. There are one shorter (2.11 Å) and one longer (2.17 Å) Li–F bond lengths. In the eighth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 1.90–2.43 Å. There are a spread of Li–F bond distances ranging from 2.03–2.31 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 LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the second V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO2F4 octahedra, edges with six LiO4F2 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of V–O bond distances ranging from 2.02–2.04 Å. The V–F bond length is 2.16 Å. In the third V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO4F2 octahedra, edges with six LiO2F4 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of V–O bond distances ranging from 2.02–2.04 Å. The V–F bond length is 2.15 Å. In the fourth V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO2F4 octahedra, edges with six LiO4F2 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of V–O bond distances ranging from 2.01–2.05 Å. The V–F bond length is 2.19 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 a cornercorner with one OLi3V3 octahedra, corners with five FLi6 octahedra, edges with two FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the second 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 four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the third 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 FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fourth 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 five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the fifth 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 3–15°. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted 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 1–15°. 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 four FLi6 octahedra, and edges with eight 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 five OLi3V3 octahedra, and edges with seven FLi6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are four 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 four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. 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 five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. 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 two FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. 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 five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 8–16°.

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 2.12–2.28 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 1–6°. There are a spread of Li–O bond distances ranging from 2.16–2.28 Å. There are a spread of Li–F bond distances ranging from 1.98–2.11 Å. 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 1.93–2.55 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 4–19°. There are a spread of Li–O bond distances ranging from 1.90–2.42 Å. Both Li–F bond lengths are 2.14 Å. 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 1–10°. There are a spread of Li–O bond distances ranging from 2.18–2.31 Å. There are a spread of Li–F bond distances ranging from 1.98–2.06 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 4–12°. 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 2.03–2.48 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 2.17–2.30 Å. There are a spread of Li–F bond distances ranging from 2.04–2.10 Å. 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 2.19 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 2.01–2.10 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 3–19°. There are a spread of V–O bond distances ranging from 1.96–2.12 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 1.96–2.04 Å. There are one shorter (2.16 Å) and one longer (2.18 Å) V–F bond lengths. 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 eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. 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 six 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 0–7°. 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 1–9°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. 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 four OLi6 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 OLi6 octahedra, corners with two equivalent FLi6 octahedra, edges with five FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. 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 four 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 seven 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 three OLi3V3 octahedra, edges with five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. 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 three OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with seven 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 Li9V2P4HO18 by Materials Project

Li9V2P4HO18 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.61 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four PO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.32 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.17 Å) and two longer (2.22 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Li–O bond lengths are 2.17 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.18 Å) Li–O bond lengths. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of V–O bond distances ranging from 1.82–2.11 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 two equivalent VO6 octahedra and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.54 Å) and three 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 two equivalent VO6 octahedra and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one V3+, and one P5+ atom to form distorted OLi2VP trigonal pyramids that share corners with three OLi3P tetrahedra, corners with three OLi2VP trigonal pyramids, and an edgeedge with one OLi2V2 tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+ and two equivalent V3+ atoms to form distorted OLi2V2 tetrahedra that share a cornercorner with one OLi3P tetrahedra, a cornercorner with one OLi3P trigonal pyramid, and edges with two equivalent OLi2VP trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent V3+, and one H1+ atom. In the seventh O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the eighth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyramids that share corners with three OLi2V2 tetrahedra and corners with two equivalent OLi2VP trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with three OLi2V2 tetrahedra and corners with four equivalent OLi2VP trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(PO4)3 by Materials Project

Li3V2(PO4)3 crystallizes in the monoclinic 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 1.96–2.37 Å. In the second 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 1.95–2.15 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.58 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.95–2.18 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear 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 distorted rectangular see-saw-like geometry to two Li1+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlV(CrS2)4 by Materials Project

VTl(CrS2)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent VS6 octahedra, edges with four CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of V–S bond distances ranging from 2.36–2.55 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four CrS6 octahedra, edges with four CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four CrS6 octahedra, edges with four CrS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are three shorter (2.36 Å) and three longer (2.47 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent VS6 octahedra, edges with four CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.34–2.51 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent VS6 octahedra, and edges with four CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–S bond distances ranging from 2.37–2.40 Å. Tl1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.33–3.59 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 Cr3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded to one V3+ and four Cr3+ atoms to form distorted edge-sharing SVCr4 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent V3+ and three Cr3+ atoms to form distorted edge-sharing SV2Cr3 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one V3+, three Cr3+, and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV(PO3)4 by Materials Project

LiV(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.08 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 a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS2017

Synthesis of Ti Oxides at Reducing Conditions: Implications for Beamline Standards and Cosmochemistry

These initial experiments demonstrate the great potential for synthesizing customized compounds for use as standards, or in buffering experiments at reducing conditions. We are also investigating Cr and V oxides, as well as compounds containing these elements such as FeV2O4 and FeCr2O4. Oxygen fugacity exerts a major control on mineral major element chemistry and elemental valence of minerals in any plane-tary compositional system [1]. For Earth, Fe is multivalent ranging from nearly Fe0 at low fO2 in the deep mantle to Fe2+ to Fe3+ at high low fO2. For solar nebular and meteoritic materials fO2 ranges from near IW to ~10 log fO2 units below the IW buffer [1]. Phases in CAIs, for example, contain no Fe2+, but may contain Ti4+, Ti3+, or Ti2+, and Cr3+ or Cr2+, and V3+ or V2+ [1,2,3]. De-tailed study of inclusions may reveal important differences in fO2 thus reflecting different environments in the solar nebula [4]. XANES, FEG-SEM, and TEM can reveal such variations in micro and nano samples such as Stardust and cosmic dust particles [5], but successful application to reduced conditions depends upon the availability of well characterized standards. Acquiring appropriate standards for reduced phases that contain Ti3+ or Ti2+, Cr3+ or Cr2+, and V3+ or V2+ can be a challenge. Here we report our preliminary results at synthesizing reduced Ti bearing standards, and focus on the preliminary characterization.

Righter, K.↗
DOE OSTI2020

Materials Data on Nd7V(Se2O)4 by Materials Project

Nd7VO4Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.03 Å) and two longer (3.25 Å) Nd–Se bond lengths. There are two shorter (2.37 Å) and one longer (2.38 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Nd–Se bond distances ranging from 3.08–3.19 Å. There are two shorter (2.38 Å) and one longer (2.40 Å) Nd–O bond lengths. In the third Nd3+ site, Nd3+ is bonded to six Se2- atoms to form edge-sharing NdSe6 octahedra. There are two shorter (2.92 Å) and four longer (2.96 Å) Nd–Se bond lengths. In the fourth Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to six Se2- and one O2- atom. There are a spread of Nd–Se bond distances ranging from 2.94–3.23 Å. The Nd–O bond length is 2.44 Å. V3+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All V–Se bond lengths are 2.70 Å. Both V–O bond lengths are 1.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent V3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the third Se2- site, Se2- is bonded to five Nd3+ atoms to form distorted SeNd5 square pyramids that share corners with two equivalent SeNd5 square pyramids, corners with five ONd3V tetrahedra, edges with three equivalent SeNd5 square pyramids, and an edgeedge with one ONd4 tetrahedra. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one V3+ atom to form ONd3V tetrahedra that share corners with two equivalent SeNd5 square pyramids, corners with three equivalent ONd3V tetrahedra, and edges with two equivalent ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with three equivalent SeNd5 square pyramids, corners with two equivalent ONd4 tetrahedra, an edgeedge with one SeNd5 square pyramid, and edges with two equivalent ONd3V tetrahedra.

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 to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with seven LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. The Li–O bond length is 2.19 Å. There are a spread of Li–F bond distances ranging from 1.95–2.34 Å. In the second 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 VO5F octahedra, edges with three VO5F octahedra, and edges with nine LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. There are a spread of Li–F bond distances ranging from 2.04–2.15 Å. In the third Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with six LiO5F octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 1.94–2.46 Å. The Li–F bond length is 2.17 Å. In the fourth 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 1.91–2.50 Å. The Li–F bond length is 2.42 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 VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.17–2.25 Å. There are a spread of Li–F bond distances ranging from 1.94–2.15 Å. 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 4–13°. There are a spread of Li–O bond distances ranging from 2.14–2.30 Å. There are two shorter (2.01 Å) and one longer (2.18 Å) Li–F bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.27 Å. There are a spread of Li–F bond distances ranging from 2.21–2.49 Å. In the eighth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO5F octahedra, and edges with six LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.14–2.42 Å. There are a spread of Li–F bond distances ranging from 1.98–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiOF5 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with nine LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.15–2.38 Å. There are one shorter (1.97 Å) and two longer (2.11 Å) Li–F bond lengths. In the tenth 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 VO6 octahedra, and edges with seven LiO5F octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 1.89–2.42 Å. There are one shorter (2.15 Å) and one longer (2.16 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 five LiO3F3 octahedra, edges with six LiOF5 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of V–O bond distances ranging from 1.97–2.10 Å. The V–F bond length is 2.16 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO3F3 octahedra, edges with six LiO5F octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of V–O bond distances ranging from 2.02–2.09 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, edges with three LiOF5 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of V–O bond distances ranging from 1.94–2.02 Å. There are one shorter (2.22 Å) and one longer (2.23 Å) V–F bond lengths. In the fourth 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 VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO4F2 octahedra, edges with three LiO5F octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of V–O bond distances ranging from 2.03–2.13 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 corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the second 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, an edgeedge with one FLi6 octahedra, and edges with eleven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. 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 1–8°. 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 1–9°. 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 FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. In the sixth 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 three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share corners with three OLi6 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 1–16°. 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 FLi6 octahedra, corners with five OLi6 octahedra, edges with two equivalent FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. 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 five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the tenth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 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 3–16°. 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 OLi3V3 octahedra, and edges with seven FLi6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. 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 four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. In the third F1- site, F1- is bonded to six Li1+ atoms to form distorted 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 10–25°. In the fourth F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 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 1–10°. 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 4–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV(PO3)4 by Materials Project

LiV(PO3)4 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 1.83–2.20 Å. In the second 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 1.84–2.33 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.05–2.08 Å. 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 two VO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–40°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–42°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–45°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. 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 bent 150 degrees geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗