Materials Data on NaTi2(AsO4)3 by Materials Project
Abstract
NaTi2(AsO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.49 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Ti–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There is two shorter (1.70 Å) and two longer (1.71 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one As5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1200852
- 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; NaTi2(AsO4)3; As-Na-O-Ti
- OSTI Identifier:
- 1674735
- DOI:
- https://doi.org/10.17188/1674735
Citation Formats
The Materials Project. Materials Data on NaTi2(AsO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1674735.
The Materials Project. Materials Data on NaTi2(AsO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1674735
The Materials Project. 2020.
"Materials Data on NaTi2(AsO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1674735. https://www.osti.gov/servlets/purl/1674735. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1674735,
title = {Materials Data on NaTi2(AsO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaTi2(AsO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.49 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Ti–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There is two shorter (1.70 Å) and two longer (1.71 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one As5+ atom.},
doi = {10.17188/1674735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}