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DOE OSTI2020

Materials Data on LiCrPO4F by Materials Project

LiCrPO4F crystallizes in the orthorhombic Pna2_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 1.98–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.51 Å. There are one shorter (2.57 Å) and one longer (2.65 Å) Li–F bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.03 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Cr–F bond length. In the second Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Cr–O bond distances ranging from 1.97–2.02 Å. Both Cr–F bond lengths are 1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There is two shorter (1.53 Å) and two longer (1.57 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 four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Cr3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cr3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li5CrP2(O4F)2 by Materials Project

Li5CrP2(O4F)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are nine 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 two LiO3F3 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CrO4F2 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.05 Å) and two longer (2.19 Å) Li–O bond lengths. There are one shorter (2.31 Å) and one longer (2.33 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. All Li–O bond lengths are 2.02 Å. All Li–F bond lengths are 2.36 Å. In the third Li1+ site, Li1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form LiO3F3 octahedra that share corners with three equivalent LiO4F2 octahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent CrO4F2 octahedra. The corner-sharing octahedral tilt angles are 39°. All Li–O bond lengths are 2.09 Å. All Li–F bond lengths are 2.11 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. All Li–O bond lengths are 2.05 Å. All Li–F bond lengths are 2.37 Å. In the fifth Li1+ site, Li1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form LiO3F3 octahedra that share corners with three equivalent LiO4F2 octahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent CrO4F2 octahedra. The corner-sharing octahedral tilt angles are 39°. All Li–O bond lengths are 2.10 Å. All Li–F bond lengths are 2.11 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.03–2.45 Å. The Li–F bond length is 1.97 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.05–2.40 Å. The Li–F bond length is 1.99 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are three shorter (2.25 Å) and three longer (2.62 Å) Li–O bond lengths. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are three shorter (2.28 Å) and three longer (2.43 Å) Li–O bond lengths. Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra and edges with four LiO4F2 octahedra. There is two shorter (1.95 Å) and two longer (2.04 Å) Cr–O bond length. Both Cr–F bond lengths are 1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO4F2 octahedra and corners with five LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There is two shorter (1.54 Å) and two longer (1.57 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 CrO4F2 octahedra and corners with five LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2CrPO4F by Materials Project

Li2CrPO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. There are one shorter (1.89 Å) and one longer (2.34 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. The Li–F bond length is 1.92 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share a cornercorner with one LiO4F2 octahedra, corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, edges with two CrO4F2 octahedra, and a faceface with one LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 23–75°. There are a spread of Li–O bond distances ranging from 2.04–2.31 Å. There are one shorter (2.17 Å) and one longer (2.49 Å) Li–F bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four O2- and two equivalent F1- atoms to form CrO4F2 octahedra that share corners with two equivalent LiO4F2 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO4F2 octahedra, and edges with two equivalent CrO4F2 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.07 Å) and two longer (2.16 Å) Cr–O bond lengths. Both Cr–F bond lengths are 2.32 Å. In the second Cr2+ site, Cr2+ is bonded to four O2- and two equivalent F1- atoms to form CrO4F2 octahedra that share corners with two equivalent LiO4F2 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO4F2 octahedra, and edges with two equivalent CrO4F2 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two shorter (2.08 Å) and two longer (2.11 Å) Cr–O bond lengths. Both Cr–F bond lengths are 2.36 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4F2 octahedra and corners with four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4F2 octahedra and corners with four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Li1+ and two equivalent Cr2+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiCrPO4F by Materials Project

LiCrPO4F 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 one F1- atom to form LiO4F trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Li–O bond distances ranging from 1.93–2.29 Å. The Li–F bond length is 2.10 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.87–2.39 Å. The Li–F bond length is 2.58 Å. In the third Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form distorted LiO3F2 trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with three PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. There are one shorter (2.10 Å) and one longer (2.40 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. The Li–F bond length is 2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.89–2.41 Å. The Li–F bond length is 2.66 Å. In the sixth 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 1.91–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Li–O bond distances ranging from 1.93–2.18 Å. The Li–F bond length is 2.08 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. The Li–F bond length is 1.93 Å. There are eight inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent CrO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. There is one shorter (1.95 Å) and one longer (2.00 Å) Cr–F bond length. In the second Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent CrO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.97–2.08 Å. There is one shorter (1.96 Å) and one longer (2.01 Å) Cr–F bond length. In the third Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent CrO4F2 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.04 Å. There are one shorter (1.96 Å) and one longer (2.05 Å) Cr–F bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent CrO4F2 octahedra. There are one shorter (1.98 Å) and three longer (2.04 Å) Cr–O bond lengths. There is one shorter (1.94 Å) and one longer (2.00 Å) Cr–F bond length. In the fifth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.94–2.10 Å. There is one shorter (1.96 Å) and one longer (2.02 Å) Cr–F bond length. In the sixth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. There is one shorter (1.94 Å) and one longer (2.00 Å) Cr–F bond length. In the seventh Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Cr–F bond length. In the eighth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.95–2.07 Å. There are one shorter (2.00 Å) and one longer (2.01 Å) Cr–F bond lengths. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and a cornercorner with one LiO3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with three LiO3F2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–57°. 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 four CrO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr3+, and one P5+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2CrPO4F by Materials Project

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

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Cr2P2(O4F)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiCrPO4F by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiCrPO4F by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li19Cr4P8O35F by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2CrPO4F by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Cr2P2O7F2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Cr4P2O8F9 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li7Cr7P6(O8F)3 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li10Cr3P6(O4F)6 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2CrPO4F by Materials Project

Li2CrPO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent CrO4F2 octahedra, corners with two PO4 tetrahedra, an edgeedge with one LiO4F2 octahedra, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. The Li–F bond length is 1.89 Å. In the second 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 2.00–2.32 Å. The Li–F bond length is 2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO4F trigonal bipyramid, and faces with two equivalent CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Li–O bond distances ranging from 2.03–2.44 Å. There is one shorter (1.87 Å) and one longer (1.99 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. The Li–F bond length is 1.91 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent LiO4F2 octahedra, corners with two equivalent CrO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Cr–O bond distances ranging from 2.08–2.11 Å. There are one shorter (2.32 Å) and one longer (2.48 Å) Cr–F bond lengths. In the second Cr2+ site, Cr2+ is bonded to four O2- and two F1- atoms to form distorted CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra, corners with four PO4 tetrahedra, corners with two equivalent LiO4F trigonal bipyramids, and faces with two equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Cr–O bond distances ranging from 2.08–2.56 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Cr–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4F2 octahedra, corners with four CrO4F2 octahedra, a cornercorner with one LiO4F trigonal bipyramid, and an edgeedge with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4F2 octahedra, corners with four CrO4F2 octahedra, and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Cr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cr2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cr2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020