U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaWO2 by Materials Project
Abstract
CaWO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (2.31 Å) and three longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.33 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.21–2.54 Å. In the fourth Ca2+ site, Ca2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.22–2.53 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 2.18–2.28 Å. In the second W2+ site, W2+ is bonded in a distorted pentagonal planar geometry to fivemore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-5230
- 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; CaWO2; Ca-O-W
- OSTI Identifier:
- 1321318
- DOI:
- https://doi.org/10.17188/1321318
Citation Formats
The Materials Project. Materials Data on CaWO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321318.
The Materials Project. Materials Data on CaWO2 by Materials Project. United States. doi:https://doi.org/10.17188/1321318
The Materials Project. 2020.
"Materials Data on CaWO2 by Materials Project". United States. doi:https://doi.org/10.17188/1321318. https://www.osti.gov/servlets/purl/1321318. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1321318,
title = {Materials Data on CaWO2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaWO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (2.31 Å) and three longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.33 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.21–2.54 Å. In the fourth Ca2+ site, Ca2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.22–2.53 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 2.18–2.28 Å. In the second W2+ site, W2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 2.09–2.31 Å. In the third W2+ site, W2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 2.08–2.32 Å. In the fourth W2+ site, W2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 2.17–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W2+ atoms. In the second O2- site, O2- is bonded to three Ca2+ and three W2+ atoms to form OCa3W3 octahedra that share corners with four OCa3W2 trigonal bipyramids, edges with four OCa3W3 octahedra, and a faceface with one OCa3W2 trigonal bipyramid. In the third O2- site, O2- is bonded to three Ca2+ and three W2+ atoms to form OCa3W3 octahedra that share corners with four OCa3W2 trigonal bipyramids, edges with four OCa3W3 octahedra, and a faceface with one OCa3W2 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent W2+ atoms. In the sixth O2- site, O2- is bonded to three Ca2+ and two equivalent W2+ atoms to form distorted OCa3W2 trigonal bipyramids that share corners with four OCa3W3 octahedra, edges with two equivalent OCa3W2 trigonal bipyramids, and a faceface with one OCa3W3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent W2+ atoms. In the eighth O2- site, O2- is bonded to three Ca2+ and two equivalent W2+ atoms to form distorted OCa3W2 trigonal bipyramids that share corners with four OCa3W3 octahedra, edges with two equivalent OCa3W2 trigonal bipyramids, and a faceface with one OCa3W3 octahedra. The corner-sharing octahedra tilt angles range from 44–55°.},
doi = {10.17188/1321318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}