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

Title: Materials Data on Ca2WO5 by Materials Project

Abstract

Ca2WO5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.03 Å. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.88–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one W6+ atom.

Authors:
Publication Date:
Other Number(s):
mp-761287
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; Ca2WO5; Ca-O-W
OSTI Identifier:
1291784
DOI:
https://doi.org/10.17188/1291784

Citation Formats

The Materials Project. Materials Data on Ca2WO5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1291784.
The Materials Project. Materials Data on Ca2WO5 by Materials Project. United States. doi:https://doi.org/10.17188/1291784
The Materials Project. 2017. "Materials Data on Ca2WO5 by Materials Project". United States. doi:https://doi.org/10.17188/1291784. https://www.osti.gov/servlets/purl/1291784. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1291784,
title = {Materials Data on Ca2WO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2WO5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.03 Å. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.88–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one W6+ atom.},
doi = {10.17188/1291784},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}