Materials Data on NaGdTiO4 by Materials Project
Abstract
NaGdTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.72 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OGd2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, two equivalent Gd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Gd3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Ti4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-541513
- 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; NaGdTiO4; Gd-Na-O-Ti
- OSTI Identifier:
- 1265144
- DOI:
- https://doi.org/10.17188/1265144
Citation Formats
The Materials Project. Materials Data on NaGdTiO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1265144.
The Materials Project. Materials Data on NaGdTiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1265144
The Materials Project. 2020.
"Materials Data on NaGdTiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1265144. https://www.osti.gov/servlets/purl/1265144. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1265144,
title = {Materials Data on NaGdTiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaGdTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.72 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OGd2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, two equivalent Gd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Gd3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Ti4+ atom.},
doi = {10.17188/1265144},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}