Materials Data on P(WO4)2 by Materials Project
P(WO4)2 crystallizes in the orthorhombic P2_12_12_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 three equivalent WO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of W–O bond distances ranging from 1.83–2.04 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. 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 9–23°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eight 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 linear geometry to two W+5.50+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one W+5.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.50+ atoms. In the eighth 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:
- 1262058
- Report Number(s):
- mp-504791
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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