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Title: Materials Data on Er2ZnS4 by Materials Project

Abstract

Er2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with eight ErS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent ErS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Er–S bond distances ranging from 2.70–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four equivalent ErS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four ErS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Er–S bond distances ranging from 2.70–2.74 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six ErS6 octahedra and edges with three ErS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Zn–S bond distances ranging from 2.30–2.40 Å. There are three inequivalent S2- sites. In the first S2-more » site, S2- is bonded to three Er3+ and one Zn2+ atom to form distorted corner-sharing SEr3Zn trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Er3+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Er3+ and one Zn2+ atom.« less

Publication Date:
Other Number(s):
mp-1192811
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; Er2ZnS4; Er-S-Zn
OSTI Identifier:
1678511
DOI:
https://doi.org/10.17188/1678511

Citation Formats

The Materials Project. Materials Data on Er2ZnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678511.
The Materials Project. Materials Data on Er2ZnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1678511
The Materials Project. 2020. "Materials Data on Er2ZnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1678511. https://www.osti.gov/servlets/purl/1678511. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1678511,
title = {Materials Data on Er2ZnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with eight ErS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent ErS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Er–S bond distances ranging from 2.70–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four equivalent ErS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four ErS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Er–S bond distances ranging from 2.70–2.74 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six ErS6 octahedra and edges with three ErS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Zn–S bond distances ranging from 2.30–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and one Zn2+ atom to form distorted corner-sharing SEr3Zn trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Er3+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Er3+ and one Zn2+ atom.},
doi = {10.17188/1678511},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}