U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Er2ZrS5 by Materials Project
Abstract
Er2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.79–2.96 Å. Zr4+ is bonded to seven S2- atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.52–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form distorted SEr2Zr2 tetrahedra that share corners with four equivalent SEr4Zr square pyramids, corners with six equivalent SEr2Zr2 tetrahedra, corners with four SEr4Zr trigonal bipyramids, an edgeedge with one SEr4Zr square pyramid, an edgeedge with one SEr2Zr2 tetrahedra, and edges with four SEr4Zr trigonal bipyramids. In the second S2- site, S2- is bonded to four equivalent Er3+ and one Zr4+ atom to form distorted SEr4Zr trigonal bipyramids that share corners with five equivalent SEr4Zr square pyramids, corners with four equivalent SEr2Zr2 tetrahedra, corners with five SEr4Zr trigonal bipyramids, edges with two equivalent SEr4Zr square pyramids, edges with four equivalent SEr2Zr2 tetrahedra, and edges with four equivalent SEr4Zr trigonal bipyramids. In the third S2- site, S2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1197488
- 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; Er2ZrS5; Er-S-Zr
- OSTI Identifier:
- 1733016
- DOI:
- https://doi.org/10.17188/1733016
Citation Formats
The Materials Project. Materials Data on Er2ZrS5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1733016.
The Materials Project. Materials Data on Er2ZrS5 by Materials Project. United States. doi:https://doi.org/10.17188/1733016
The Materials Project. 2020.
"Materials Data on Er2ZrS5 by Materials Project". United States. doi:https://doi.org/10.17188/1733016. https://www.osti.gov/servlets/purl/1733016. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1733016,
title = {Materials Data on Er2ZrS5 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.79–2.96 Å. Zr4+ is bonded to seven S2- atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.52–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form distorted SEr2Zr2 tetrahedra that share corners with four equivalent SEr4Zr square pyramids, corners with six equivalent SEr2Zr2 tetrahedra, corners with four SEr4Zr trigonal bipyramids, an edgeedge with one SEr4Zr square pyramid, an edgeedge with one SEr2Zr2 tetrahedra, and edges with four SEr4Zr trigonal bipyramids. In the second S2- site, S2- is bonded to four equivalent Er3+ and one Zr4+ atom to form distorted SEr4Zr trigonal bipyramids that share corners with five equivalent SEr4Zr square pyramids, corners with four equivalent SEr2Zr2 tetrahedra, corners with five SEr4Zr trigonal bipyramids, edges with two equivalent SEr4Zr square pyramids, edges with four equivalent SEr2Zr2 tetrahedra, and edges with four equivalent SEr4Zr trigonal bipyramids. In the third S2- site, S2- is bonded to four equivalent Er3+ and one Zr4+ atom to form SEr4Zr square pyramids that share corners with eight equivalent SEr2Zr2 tetrahedra, corners with nine SEr4Zr trigonal bipyramids, edges with two equivalent SEr4Zr square pyramids, edges with two equivalent SEr2Zr2 tetrahedra, edges with three SEr4Zr trigonal bipyramids, and a faceface with one SEr4Zr trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Er3+ and one Zr4+ atom to form distorted SEr4Zr trigonal bipyramids that share corners with four equivalent SEr4Zr square pyramids, corners with four equivalent SEr2Zr2 tetrahedra, corners with five SEr4Zr trigonal bipyramids, an edgeedge with one SEr4Zr square pyramid, edges with four equivalent SEr2Zr2 tetrahedra, edges with four equivalent SEr4Zr trigonal bipyramids, and a faceface with one SEr4Zr square pyramid.},
doi = {10.17188/1733016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}