U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2Os2O7 by Materials Project
Abstract
Ca2Os2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent OsO6 octahedra, and edges with six OsO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ca–O bond distances ranging from 2.24–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.76 Å) Ca–O bond lengths. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra and edges with four equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.92 Å) and four longer (1.96 Å) Os–O bond length. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with four equivalent OsO6 octahedra, and edgesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-2923
- 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; Ca2Os2O7; Ca-O-Os
- OSTI Identifier:
- 1203611
- DOI:
- https://doi.org/10.17188/1203611
Citation Formats
The Materials Project. Materials Data on Ca2Os2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203611.
The Materials Project. Materials Data on Ca2Os2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1203611
The Materials Project. 2020.
"Materials Data on Ca2Os2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1203611. https://www.osti.gov/servlets/purl/1203611. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203611,
title = {Materials Data on Ca2Os2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Os2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent OsO6 octahedra, and edges with six OsO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ca–O bond distances ranging from 2.24–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.76 Å) Ca–O bond lengths. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra and edges with four equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.92 Å) and four longer (1.96 Å) Os–O bond length. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with four equivalent OsO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There is four shorter (1.96 Å) and two longer (1.99 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Os5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two equivalent Os5+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing OCa3Os tetrahedra.},
doi = {10.17188/1203611},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}