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DOE OSTI2020

Materials Data on Li2TiCr(PO4)3 by Materials Project

Li2TiCr(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.06 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 two equivalent TiO6 octahedra and corners with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. 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 two equivalent TiO6 octahedra and corners with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–44°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li7TiCr3(PO4)6 by Materials Project

Li7TiCr3(PO4)6 crystallizes in the trigonal R3 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 2.03–2.27 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.04 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 2.04–2.56 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.08 Å) Ti–O bond lengths. There are three inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.10 Å) Cr–O bond lengths. In the second Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.08 Å) Cr–O bond lengths. In the third Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.11 Å) Cr–O 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 a cornercorner with one TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and one P5+ atom to form distorted edge-sharing OLi2TiP tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li6TiCr3(PO4)6 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 Li2TiCr(PO4)3 by Materials Project

Li2TiCr(PO4)3 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 to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one CrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.95–2.04 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 two equivalent TiO6 octahedra, corners with two equivalent CrO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–35°. 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 two equivalent TiO6 octahedra, corners with two equivalent CrO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CrO6 octahedra, and corners with two equivalent LiO4 trigonal pyramids. 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. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, 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 trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Cr3+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li6Ti3Cr(PO4)6 by Materials Project

36 MATERIALS SCIENCE↗