U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SrVCuHO5 by Materials Project
Abstract
SrVCuHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.82 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There is three shorter (1.73 Å) and one longer (1.82 Å) V–O bond length. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cu2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one V5+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1195252
- 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; SrVCuHO5; Cu-H-O-Sr-V
- OSTI Identifier:
- 1654868
- DOI:
- https://doi.org/10.17188/1654868
Citation Formats
The Materials Project. Materials Data on SrVCuHO5 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1654868.
The Materials Project. Materials Data on SrVCuHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1654868
The Materials Project. 2019.
"Materials Data on SrVCuHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1654868. https://www.osti.gov/servlets/purl/1654868. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1654868,
title = {Materials Data on SrVCuHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {SrVCuHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.82 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There is three shorter (1.73 Å) and one longer (1.82 Å) V–O bond length. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cu2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one V5+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one V5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one V5+, and one Cu2+ atom.},
doi = {10.17188/1654868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}