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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti2(PO4)3 by Materials Project

Ti2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. All P–O bond lengths are 1.54 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTiP2O7 by Materials Project

CaTiP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.17–2.29 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 45–57°. There are a spread of P–O bond distances ranging from 1.51–1.59 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 43–56°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are seven 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 one Ca2+, one Ti2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Ti2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ti2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZnP2O7 by Materials Project

TiZnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.17 Å. Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.48 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 44–56°. 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 three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti2+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTiP2O7 by Materials Project

MgTiP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.47 Å. Ti2+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.10–2.55 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 47–57°. There is three shorter (1.54 Å) and one longer (1.59 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 three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiPO4F by Materials Project

Li2TiPO4F 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 TiO4F2 octahedra, corners with two PO4 tetrahedra, an edgeedge with one LiO4F2 octahedra, edges with two equivalent TiO4F2 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Li–O bond distances ranging from 1.96–2.33 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 1.97–2.45 Å. The Li–F bond length is 2.23 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 TiO4F2 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO4F trigonal bipyramid, and faces with two equivalent TiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of Li–O bond distances ranging from 2.05–2.39 Å. There is one shorter (1.92 Å) and one longer (2.00 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.91–2.59 Å. The Li–F bond length is 1.89 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to four O2- and two F1- atoms to form TiO4F2 octahedra that share corners with two equivalent LiO4F2 octahedra, corners with two equivalent TiO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–68°. There are a spread of Ti–O bond distances ranging from 2.16–2.21 Å. There are one shorter (2.16 Å) and one longer (2.22 Å) Ti–F bond lengths. In the second Ti2+ site, Ti2+ is bonded to four O2- and two F1- atoms to form TiO4F2 octahedra that share corners with two equivalent TiO4F2 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 63–68°. There are a spread of Ti–O bond distances ranging from 2.11–2.23 Å. There are one shorter (2.14 Å) and one longer (2.21 Å) Ti–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 TiO4F2 octahedra, a cornercorner with one LiO4F trigonal bipyramid, and an edgeedge with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–53°. 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 two equivalent LiO4F2 octahedra, corners with four TiO4F2 octahedra, and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Ti2+, 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 Ti2+ atoms. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Ti2+ atoms.

36 MATERIALS SCIENCE↗