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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1715985
- Report Number(s):
- mp-1193635
- Country of Publication:
- United States
- Language:
- English
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