U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2Mo3O8 by Materials Project
Abstract
Ca2Mo3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven MoO6 octahedra, edges with three MoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Ca–O bond distances ranging from 2.25–2.46 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent MoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are four shorter (2.07 Å) and two longer (2.18 Å) Mo–O bond lengths. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four MoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are four shorter (2.03 Å) and two longer (2.12 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and twomore »
- Publication Date:
- Other Number(s):
- mvc-15999
- 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-Mo-O; Ca2Mo3O8; crystal structure
- OSTI Identifier:
- 1319608
- DOI:
- https://doi.org/10.17188/1319608
Citation Formats
Materials Data on Ca2Mo3O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1319608.
Materials Data on Ca2Mo3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1319608
2020.
"Materials Data on Ca2Mo3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1319608. https://www.osti.gov/servlets/purl/1319608. Pub date:Wed Jul 22 04:00:00 UTC 2020
@article{osti_1319608,
title = {Materials Data on Ca2Mo3O8 by Materials Project},
abstractNote = {Ca2Mo3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven MoO6 octahedra, edges with three MoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Ca–O bond distances ranging from 2.25–2.46 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent MoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are four shorter (2.07 Å) and two longer (2.18 Å) Mo–O bond lengths. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four MoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are four shorter (2.03 Å) and two longer (2.12 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mo4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Mo4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Mo2 trigonal pyramids.},
doi = {10.17188/1319608},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}