U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na5CrO4 by Materials Project
Abstract
Na5CrO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.87 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra, corners with five NaO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra, corners with five NaO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances rangingmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-764560
- 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; Na5CrO4; Cr-Na-O
- OSTI Identifier:
- 1294995
- DOI:
- https://doi.org/10.17188/1294995
Citation Formats
The Materials Project. Materials Data on Na5CrO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1294995.
The Materials Project. Materials Data on Na5CrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1294995
The Materials Project. 2020.
"Materials Data on Na5CrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1294995. https://www.osti.gov/servlets/purl/1294995. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1294995,
title = {Materials Data on Na5CrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5CrO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.87 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra, corners with five NaO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra, corners with five NaO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.70 Å. Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four NaO4 tetrahedra and edges with two NaO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.91–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cr3+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing ONa5Cr octahedra. The corner-sharing octahedra tilt angles range from 52–73°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Cr3+ atom to form a mixture of edge and corner-sharing ONa5Cr octahedra. The corner-sharing octahedra tilt angles range from 54–69°.},
doi = {10.17188/1294995},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}