U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaCa2V3Zn2O12 by Materials Project
Abstract
Ca2NaZn2V3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.59 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 2.43–2.56 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 ZnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All V–O bond lengths are 1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six VO4 tetrahedra. All Zn–O bond lengths are 2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-706235
- 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; NaCa2V3Zn2O12; Ca-Na-O-V-Zn
- OSTI Identifier:
- 1286124
- DOI:
- https://doi.org/10.17188/1286124
Citation Formats
The Materials Project. Materials Data on NaCa2V3Zn2O12 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1286124.
The Materials Project. Materials Data on NaCa2V3Zn2O12 by Materials Project. United States. doi:https://doi.org/10.17188/1286124
The Materials Project. 2017.
"Materials Data on NaCa2V3Zn2O12 by Materials Project". United States. doi:https://doi.org/10.17188/1286124. https://www.osti.gov/servlets/purl/1286124. Pub date:Wed Jun 07 00:00:00 EDT 2017
@article{osti_1286124,
title = {Materials Data on NaCa2V3Zn2O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2NaZn2V3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.59 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 2.43–2.56 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 ZnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All V–O bond lengths are 1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six VO4 tetrahedra. All Zn–O bond lengths are 2.12 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 Zn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V5+, and one Zn2+ atom.},
doi = {10.17188/1286124},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}