Materials Data on CaWO3 by Materials Project
Abstract
CaWO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 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 2.33–2.81 Å. In the second 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 2.34–2.82 Å. There are four inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of W–O bond distances ranging from 2.05–2.14 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of W–O bond distances ranging from 2.05–2.15 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of W–O bond distances ranging from 2.06–2.14 Å. In the fourth W4+more »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-3996
- 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; CaWO3; Ca-O-W
- OSTI Identifier:
- 1320821
- DOI:
- https://doi.org/10.17188/1320821
Citation Formats
The Materials Project. Materials Data on CaWO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320821.
The Materials Project. Materials Data on CaWO3 by Materials Project. United States. doi:https://doi.org/10.17188/1320821
The Materials Project. 2020.
"Materials Data on CaWO3 by Materials Project". United States. doi:https://doi.org/10.17188/1320821. https://www.osti.gov/servlets/purl/1320821. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1320821,
title = {Materials Data on CaWO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaWO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 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 2.33–2.81 Å. In the second 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 2.34–2.82 Å. There are four inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of W–O bond distances ranging from 2.05–2.14 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of W–O bond distances ranging from 2.05–2.15 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of W–O bond distances ranging from 2.06–2.14 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.06 Å) and two longer (2.15 Å) W–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two W4+ atoms to form distorted corner-sharing OCa2W2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two W4+ atoms to form distorted corner-sharing OCa2W2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms.},
doi = {10.17188/1320821},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}