U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on P2W2O11 by Materials Project
Abstract
W2O3(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of W–O bond distances ranging from 1.73–2.16 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of W–O bond distances ranging from 1.73–2.13 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tiltmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1180043
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; P2W2O11; O-P-W
- OSTI Identifier:
- 1652867
- DOI:
- https://doi.org/10.17188/1652867
Citation Formats
The Materials Project. Materials Data on P2W2O11 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1652867.
The Materials Project. Materials Data on P2W2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1652867
The Materials Project. 2019.
"Materials Data on P2W2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1652867. https://www.osti.gov/servlets/purl/1652867. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1652867,
title = {Materials Data on P2W2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {W2O3(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of W–O bond distances ranging from 1.73–2.16 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of W–O bond distances ranging from 1.73–2.13 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of W–O bond distances ranging from 1.73–2.19 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 four WO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second 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 24–42°. There are a spread of P–O bond distances ranging from 1.51–1.56 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 23–41°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the fourth 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 5–42°. There is one shorter (1.52 Å) and three longer (1.55 Å) P–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one W6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom.},
doi = {10.17188/1652867},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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