Materials Data on NaCr4O12 by Materials Project
NaCr4O12 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.59 Å. There are two inequivalent Cr+5.75+ sites. In the first Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the second Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr+5.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr+5.75+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr+5.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Cr+5.75+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr+5.75+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr+5.75+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1308896
- Report Number(s):
- mp-850999
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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