Materials Data on ThV2O7 by Materials Project
Abstract
ThV2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.27–2.72 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.28–2.76 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.70 Å) and two longer (1.78 Å) V–O bond length. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. There are fourteen inequivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1196429
- 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; ThV2O7; O-Th-V
- OSTI Identifier:
- 1717253
- DOI:
- https://doi.org/10.17188/1717253
Citation Formats
The Materials Project. Materials Data on ThV2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1717253.
The Materials Project. Materials Data on ThV2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1717253
The Materials Project. 2020.
"Materials Data on ThV2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1717253. https://www.osti.gov/servlets/purl/1717253. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1717253,
title = {Materials Data on ThV2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {ThV2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.27–2.72 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.28–2.76 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.70 Å) and two longer (1.78 Å) V–O bond length. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Th4+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom.},
doi = {10.17188/1717253},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}