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23 records · Page 2
All sourcesNASA NTRSDOE OSTI
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↗