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Title: Materials Data on PW5O17 by Materials Project

Abstract

W5PO17 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent W+5.80+ sites. In the first W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the second W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the third W+5.80+ site, W+5.80+ 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 7–18°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. In the fourth W+5.80+ site, W+5.80+ 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 tiltmore » angles range from 5–19°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the fifth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of W–O bond distances ranging from 1.85–2.02 Å. In the sixth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of W–O bond distances ranging from 1.84–2.02 Å. In the seventh W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of W–O bond distances ranging from 1.85–2.03 Å. In the eighth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of W–O bond distances ranging from 1.86–2.02 Å. In the ninth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of W–O bond distances ranging from 1.87–2.00 Å. In the tenth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of W–O bond distances ranging from 1.92–2.00 Å. There are two 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 10–27°. All P–O bond lengths are 1.54 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 9–26°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two W+5.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two W+5.80+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.80+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.80+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.80+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.80+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203346
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; PW5O17; O-P-W
OSTI Identifier:
1731966
DOI:
https://doi.org/10.17188/1731966

Citation Formats

The Materials Project. Materials Data on PW5O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731966.
The Materials Project. Materials Data on PW5O17 by Materials Project. United States. doi:https://doi.org/10.17188/1731966
The Materials Project. 2020. "Materials Data on PW5O17 by Materials Project". United States. doi:https://doi.org/10.17188/1731966. https://www.osti.gov/servlets/purl/1731966. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1731966,
title = {Materials Data on PW5O17 by Materials Project},
author = {The Materials Project},
abstractNote = {W5PO17 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent W+5.80+ sites. In the first W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the second W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the third W+5.80+ site, W+5.80+ 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 7–18°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. In the fourth W+5.80+ site, W+5.80+ 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 5–19°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the fifth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of W–O bond distances ranging from 1.85–2.02 Å. In the sixth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of W–O bond distances ranging from 1.84–2.02 Å. In the seventh W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of W–O bond distances ranging from 1.85–2.03 Å. In the eighth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of W–O bond distances ranging from 1.86–2.02 Å. In the ninth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of W–O bond distances ranging from 1.87–2.00 Å. In the tenth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of W–O bond distances ranging from 1.92–2.00 Å. There are two 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 10–27°. All P–O bond lengths are 1.54 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 9–26°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two W+5.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two W+5.80+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.80+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.80+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.80+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.80+ and one P5+ atom.},
doi = {10.17188/1731966},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}