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DOE OSTI2020

Materials Data on Ti3PO2 by Materials Project

Ti3PO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti+2.33+ sites. In the first Ti+2.33+ site, Ti+2.33+ is bonded to three equivalent P3- and three equivalent O2- atoms to form a mixture of distorted corner and edge-sharing TiP3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ti–P bond lengths are 2.47 Å. All Ti–O bond lengths are 2.20 Å. In the second Ti+2.33+ site, Ti+2.33+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 2.16 Å. P3- is bonded to six equivalent Ti+2.33+ atoms to form PTi6 octahedra that share corners with six equivalent OTi6 octahedra, edges with six equivalent PTi6 octahedra, and edges with six equivalent OTi6 octahedra. The corner-sharing octahedral tilt angles are 9°. O2- is bonded to six Ti+2.33+ atoms to form OTi6 octahedra that share corners with three equivalent PTi6 octahedra, corners with three equivalent OTi6 octahedra, edges with three equivalent PTi6 octahedra, and edges with nine equivalent OTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5(PO5)4 by Materials Project

Ti5O4(PO4)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ti–O bond distances ranging from 1.75–2.30 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Ti–O bond distances ranging from 1.75–2.16 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.39 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.31 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 three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second 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 23–52°. 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 three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. 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 three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty 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 3-coordinate geometry to two 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 3-coordinate geometry to two Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two 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 linear geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. 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 1-coordinate geometry to three Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees 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 1-coordinate geometry to three Ti4+ atoms. In the twentieth 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 TiPO4 by Materials Project

TiPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are two shorter (1.95 Å) and four longer (2.16 Å) Ti–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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 TiPO4 by Materials Project

TiPO4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent TiO6 octahedra. All Ti–O bond lengths are 2.17 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.95 Å) and three longer (2.09 Å) Ti–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3PO7 by Materials Project

Ti3PO7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with four equivalent TiO5 trigonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent TiO5 trigonal bipyramids. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiP2O7 by Materials Project

TiP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ 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 1.85–2.21 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 34–40°. There are a spread of P–O bond distances ranging from 1.53–1.59 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 36–60°. There are a spread of P–O bond distances ranging from 1.46–1.61 Å. There are seven 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 single-bond geometry to 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 two P5+ atoms. 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 distorted trigonal planar geometry to two equivalent 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiP2O7 by Materials Project

TiP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ti–O bond lengths are 1.94 Å. 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 octahedral tilt angles are 11°. There is three shorter (1.52 Å) and one longer (1.58 Å) P–O bond length. There are two 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 linear geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2P2O11 by Materials Project

Ti2P2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.82–2.11 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.83–2.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–30°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a linear 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. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the tenth O site, O is bonded in a single-bond geometry to one Ti atom. In the eleventh O site, O is bonded in a single-bond geometry to one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6P2O by Materials Project

Ti6P2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted single-bond geometry to three equivalent P and one O atom. There are two shorter (2.53 Å) and one longer (2.99 Å) Ti–P bond lengths. The Ti–O bond length is 2.09 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to three equivalent P and two equivalent O atoms. There are two shorter (2.52 Å) and one longer (2.60 Å) Ti–P bond lengths. Both Ti–O bond lengths are 2.16 Å. In the third Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three equivalent P atoms. There are two shorter (2.48 Å) and one longer (2.57 Å) Ti–P bond lengths. P is bonded in a 9-coordinate geometry to nine Ti atoms. O is bonded to six Ti atoms to form edge-sharing OTi6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiP2O9 by Materials Project

TiP2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two TiP2O9 sheets oriented in the (0, 0, 1) direction. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent PO4 tetrahedra and corners with three equivalent PO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 trigonal pyramids that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are a spread of P–O bond distances ranging from 1.50–1.94 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth 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 Ti(PO5)2 by Materials Project

(TiP2O7)2(O2)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of six hydrogen peroxide molecules and two TiP2O7 sheets oriented in the (0, 0, 1) direction. In one of the TiP2O7 sheets, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.04 Å. There are two inequivalent P sites. In the first P site, 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 3–37°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a trigonal planar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are seven 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 linear geometry to one Ti and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fourth O site, O is bonded in a linear geometry to one Ti and one P atom. In the fifth O site, O is bonded in a linear geometry to one Ti and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In one of the TiP2O7 sheets, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. There are two inequivalent P sites. In the first P site, 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 2–37°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.46 Å) and two longer (1.51 Å) P–O bond length. There are seven 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 linear geometry to one Ti and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ti and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a linear geometry to one Ti and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(PO4)2 by Materials Project

(TiO)P2O7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one (TiO)P2O7 sheet oriented in the (0, 0, 1) direction. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.00 Å. There are two inequivalent P sites. In the first P site, 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 9–37°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–33°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are eight 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. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a linear geometry to one Ti and one P atom. In the eighth O site, O is bonded in a linear geometry to one Ti and one P atom.

36 MATERIALS SCIENCE↗