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DOE OSTI2020

Materials Data on LiTi(PO3)4 by Materials Project

LiTi(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.87 Å) and two longer (2.21 Å) Li–O bond lengths. Ti3+ 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 2.03–2.12 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 TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.48–1.62 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 PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–40°. There is two shorter (1.51 Å) and two longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ti3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2(PO4)3 by Materials Project

LiTi2(PO4)3 crystallizes in the triclinic P1 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 1.98–2.43 Å. In the second 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 2.00–2.52 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, 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 1.90–2.08 Å. In the second Ti4+ site, 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 1.90–2.11 Å. In the third Ti4+ site, 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 1.92–2.08 Å. In the fourth Ti4+ site, 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 1.91–2.02 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–36°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to 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 Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2(PO4)3 by Materials Project

LiTi2(PO4)3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. 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 1.94–2.02 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, 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 1.92–2.00 Å. In the second Ti4+ site, 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 1.85–2.06 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–35°. 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ti4+ 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2(PO4)3 by Materials Project

LiTi2(PO4)3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, 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 1.92–1.98 Å. In the second Ti4+ site, 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 1.89–2.04 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There is two shorter (1.52 Å) and two longer (1.57 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–39°. 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate 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 Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar 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 Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2(PO4)3 by Materials Project

LiTi2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the third 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 1.96–2.13 Å. In the fourth 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 1.91–2.46 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, 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 1.93–1.98 Å. In the second Ti4+ site, 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 1.92–1.99 Å. In the third Ti4+ site, 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 1.92–2.03 Å. In the fourth Ti4+ site, 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 1.91–2.10 Å. In the fifth Ti4+ site, 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 1.87–2.04 Å. In the sixth Ti4+ site, 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 1.88–2.04 Å. In the seventh Ti4+ site, 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 1.87–2.07 Å. In the eighth Ti4+ site, 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 1.89–2.12 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. 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 corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–38°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–41°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–41°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2(PO4)3 by Materials Project

LiTi2(PO4)3 crystallizes in the triclinic P1 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 2.02–2.13 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 2.01–2.17 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, 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 1.93–1.98 Å. In the second Ti4+ site, 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 1.88–2.04 Å. In the third Ti4+ site, 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 1.91–2.08 Å. In the fourth Ti4+ site, 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 1.89–2.06 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–38°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There is one shorter (1.52 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twenty-four 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ 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 distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to 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 Ti4+ 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 Ti4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2(PO4)3 by Materials Project

Li3Ti2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.56 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 65–68°. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. There are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.13 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.12 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.13 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti3+, and one P5+ atom to form distorted corner-sharing OLi2TiP tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Ti3+, and one P5+ atom to form distorted corner-sharing OLi2TiP tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded to two Li1+, one Ti3+, and one P5+ atom to form distorted corner-sharing OLi2TiP tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Ti3+, and one P5+ atom to form distorted corner-sharing OLi2TiP tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ti3P8O29 by Materials Project

Li6Ti3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.75 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.26–2.47 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one TiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. There are a spread of Li–O bond distances ranging from 1.85–2.28 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. In the sixth 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 2.02–2.09 Å. In the seventh 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 1.91–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one TiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.15 Å. In the ninth 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 1.98–2.11 Å. In the tenth 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 1.93–2.13 Å. In the eleventh 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 1.95–2.09 Å. In the twelfth 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 1.99–2.17 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the third Ti4+ site, 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 1.91–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2(PO4)3 by Materials Project

Li3Ti2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.59 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 1.99–2.52 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Li–O bond distances ranging from 1.95–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Li–O bond distances ranging from 1.95–2.21 Å. There are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.15 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.04–2.13 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.15 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.12 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–48°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–47°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Ti3+, and one P5+ atom to form distorted corner-sharing OLi2TiP tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded to two Li1+, one Ti3+, and one P5+ atom to form distorted corner-sharing OLi2TiP tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Ti3+, and one P5+ atom to form distorted corner-sharing OLi2TiP tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi3P3O13 by Materials Project

LiTi3P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five TiO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Li–O bond distances ranging from 1.95–2.47 Å. There are three inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three equivalent LiO5 square pyramids, corners with three PO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.84–2.24 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.84–2.01 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with four PO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 2.04–2.16 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 a cornercorner with one TiO6 octahedra and corners with three equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 28°. There is three shorter (1.53 Å) and one longer (1.58 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 TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 42–53°. There is three shorter (1.54 Å) and one longer (1.58 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 TiO6 octahedra, corners with three equivalent LiO5 square pyramids, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ti+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2P2O9 by Materials Project

LiTi2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.74 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.89–2.13 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 2.00–2.09 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 five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–51°. There is three shorter (1.53 Å) and one longer (1.58 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 TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ti+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi(PO3)4 by Materials Project

LiTi(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 TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are two shorter (2.03 Å) and four longer (2.09 Å) Ti–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, 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. In the second 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 TiO6 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 1.50–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti2(PO4)3 by Materials Project

Li2Ti2(PO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. 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 1.93–2.02 Å. Ti+3.50+ 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 1.93–2.07 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There is two shorter (1.54 Å) and two longer (1.55 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 equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ti+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti+3.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2(PO4)3 by Materials Project

Li3Ti2(PO4)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five 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 2.04–2.68 Å. In the second 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 2.14–2.54 Å. In the third 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 TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.25–2.28 Å. In the fourth 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 TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.22–2.24 Å. In the fifth 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 2.06–2.53 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.13 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 LiO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There is three shorter (1.55 Å) and one 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 LiO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. 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 LiO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–48°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ti3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2(PO4)3 by Materials Project

Li3Ti2(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 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.10 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.95–2.19 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.11 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 TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 13–46°. 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 four TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Ti3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Ti3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ti3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiP2O7 by Materials Project

LiTiP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.45 Å. Ti3+ 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 1.99–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom.

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