Materials Data on P3W2O13 by Materials Project
W2P3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.73–2.11 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.73–2.22 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 three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–51°. 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 corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–50°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one W+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+5.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one W+5.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one W+5.50+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one W+5.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one W+5.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.50+ and one P5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1297873
- Report Number(s):
- mp-767771
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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