U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaCa2V3(CuO6)2 by Materials Project
Abstract
NaCa2Cu2V3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.58 Å) Na–O bond lengths. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.53 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All V–O bond lengths are 1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.74 Å) and two longer (1.77 Å) V–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.08–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-694896
- 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; NaCa2V3(CuO6)2; Ca-Cu-Na-O-V
- OSTI Identifier:
- 1284711
- DOI:
- https://doi.org/10.17188/1284711
Citation Formats
The Materials Project. Materials Data on NaCa2V3(CuO6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284711.
The Materials Project. Materials Data on NaCa2V3(CuO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1284711
The Materials Project. 2020.
"Materials Data on NaCa2V3(CuO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1284711. https://www.osti.gov/servlets/purl/1284711. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284711,
title = {Materials Data on NaCa2V3(CuO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCa2Cu2V3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.58 Å) Na–O bond lengths. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.53 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All V–O bond lengths are 1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.74 Å) and two longer (1.77 Å) V–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.08–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V5+, and one Cu2+ atom.},
doi = {10.17188/1284711},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}