Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on P3RuW2O15 by Materials Project

Abstract

W2RuP3O15 crystallizes in the monoclinic C2/c 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 corners with two equivalent RuO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of W–O bond distances ranging from 1.79–2.10 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of W–O bond distances ranging from 1.79–2.11 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of W–O bond distances ranging from 1.80–2.10 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four PO4 tetrahedra. The corner-sharingmore » octahedra tilt angles range from 17–21°. There are a spread of W–O bond distances ranging from 1.79–2.10 Å. There are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four WO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Ru–O bond distances ranging from 1.95–2.03 Å. In the second Ru3+ site, Ru3+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four WO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of Ru–O bond distances ranging from 1.96–2.01 Å. There are seven 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 12–28°. There are a spread of P–O bond distances ranging from 1.51–1.60 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 7–34°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third 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 19–29°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two WO6 octahedra and corners with two equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fifth 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 19–35°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are thirty 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 bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear 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 distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ru3+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Ru3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ru3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ru3+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Ru3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ru3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ru3+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one W6+ and one Ru3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1194833
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; P3RuW2O15; O-P-Ru-W
OSTI Identifier:
1686515
DOI:
https://doi.org/10.17188/1686515

Citation Formats

The Materials Project. Materials Data on P3RuW2O15 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1686515.
Copy to clipboard
The Materials Project. Materials Data on P3RuW2O15 by Materials Project. United States. doi:https://doi.org/10.17188/1686515
Copy to clipboard
The Materials Project. 2019. "Materials Data on P3RuW2O15 by Materials Project". United States. doi:https://doi.org/10.17188/1686515. https://www.osti.gov/servlets/purl/1686515. Pub date:Sat Jan 12 00:00:00 EST 2019
Copy to clipboard
@article{osti_1686515,
title = {Materials Data on P3RuW2O15 by Materials Project},
author = {The Materials Project},
abstractNote = {W2RuP3O15 crystallizes in the monoclinic C2/c 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 corners with two equivalent RuO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of W–O bond distances ranging from 1.79–2.10 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of W–O bond distances ranging from 1.79–2.11 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of W–O bond distances ranging from 1.80–2.10 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of W–O bond distances ranging from 1.79–2.10 Å. There are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four WO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Ru–O bond distances ranging from 1.95–2.03 Å. In the second Ru3+ site, Ru3+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four WO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of Ru–O bond distances ranging from 1.96–2.01 Å. There are seven 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 12–28°. There are a spread of P–O bond distances ranging from 1.51–1.60 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 7–34°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third 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 19–29°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two WO6 octahedra and corners with two equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fifth 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 19–35°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are thirty 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 bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear 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 distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ru3+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Ru3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ru3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ru3+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Ru3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ru3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ru3+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one W6+ and one Ru3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom.},
doi = {10.17188/1686515},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1686515
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: