Materials Data on TiAs2O7 by Materials Project
Abstract
TiAs2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ atoms.
- Authors:
- Contributors:
-
Researcher:
- Publication Date:
- Other Number(s):
- mp-557146
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Product Type:
- Dataset
- 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)
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; TiAs2O7; As-O-Ti
- OSTI Identifier:
- 1269719
- DOI:
- 10.17188/1269719
Citation Formats
Persson, Kristin, and Project, Materials. Materials Data on TiAs2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269719.
Persson, Kristin, & Project, Materials. Materials Data on TiAs2O7 by Materials Project. United States. doi:10.17188/1269719.
Persson, Kristin, and Project, Materials. 2020.
"Materials Data on TiAs2O7 by Materials Project". United States. doi:10.17188/1269719. https://www.osti.gov/servlets/purl/1269719. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1269719,
title = {Materials Data on TiAs2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TiAs2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ atoms.},
doi = {10.17188/1269719},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}