U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca10V6O25 by Materials Project
Abstract
Ca10V6O25 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent CaO6 pentagonal pyramids, corners with three VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.20–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.93 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.53 Å) Ca–O bond lengths. In the fourth 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 2.46–2.88 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.44 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2-more »
- Publication Date:
- Other Number(s):
- mp-891956
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-O-V; Ca10V6O25; crystal structure
- OSTI Identifier:
- 1312827
- DOI:
- https://doi.org/10.17188/1312827
Citation Formats
Materials Data on Ca10V6O25 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1312827.
Materials Data on Ca10V6O25 by Materials Project. United States. doi:https://doi.org/10.17188/1312827
2020.
"Materials Data on Ca10V6O25 by Materials Project". United States. doi:https://doi.org/10.17188/1312827. https://www.osti.gov/servlets/purl/1312827. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1312827,
title = {Materials Data on Ca10V6O25 by Materials Project},
abstractNote = {Ca10V6O25 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent CaO6 pentagonal pyramids, corners with three VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.20–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.93 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.53 Å) Ca–O bond lengths. In the fourth 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 2.46–2.88 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.44 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.44 Å) and three longer (2.46 Å) Ca–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one V5+ atom to form distorted edge-sharing OCa3V tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom.},
doi = {10.17188/1312827},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}