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Title: Materials Data on ErSeF by Materials Project

Abstract

ErSeF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to four Se2- and three F1- atoms to form distorted ErSe4F3 pentagonal bipyramids that share corners with two equivalent ErSe2F6 hexagonal bipyramids, corners with two equivalent ErSe6 octahedra, corners with two equivalent ErSe4F3 pentagonal bipyramids, edges with two equivalent ErSe2F6 hexagonal bipyramids, edges with two equivalent ErSe6 octahedra, and edges with two equivalent ErSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Er–Se bond distances ranging from 2.84–2.94 Å. There are one shorter (2.24 Å) and two longer (2.25 Å) Er–F bond lengths. In the second Er3+ site, Er3+ is bonded to two Se2- and six F1- atoms to form ErSe2F6 hexagonal bipyramids that share corners with four equivalent ErSe6 octahedra, corners with two equivalent ErSe4F3 pentagonal bipyramids, edges with four equivalent ErSe2F6 hexagonal bipyramids, and edges with two equivalent ErSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are one shorter (2.81 Å) and one longer (2.86 Å) Er–Se bond lengths. There are a spread of Er–F bond distances ranging from 2.29–2.47 Å. Inmore » the third Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with four equivalent ErSe2F6 hexagonal bipyramids, corners with two equivalent ErSe4F3 pentagonal bipyramids, edges with four equivalent ErSe6 octahedra, and edges with two equivalent ErSe4F3 pentagonal bipyramids. There are a spread of Er–Se bond distances ranging from 2.81–2.87 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Er3+ and one F1- atom. The Se–F bond length is 3.08 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the third Se2- site, Se2- is bonded to four Er3+ atoms to form distorted corner-sharing SeEr4 trigonal pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ and one Se2- atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Er3+ atoms.« less

Publication Date:
Other Number(s):
mp-27123
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; ErSeF; Er-F-Se
OSTI Identifier:
1201311
DOI:
10.17188/1201311

Citation Formats

The Materials Project. Materials Data on ErSeF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201311.
The Materials Project. Materials Data on ErSeF by Materials Project. United States. doi:10.17188/1201311.
The Materials Project. 2020. "Materials Data on ErSeF by Materials Project". United States. doi:10.17188/1201311. https://www.osti.gov/servlets/purl/1201311. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1201311,
title = {Materials Data on ErSeF by Materials Project},
author = {The Materials Project},
abstractNote = {ErSeF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to four Se2- and three F1- atoms to form distorted ErSe4F3 pentagonal bipyramids that share corners with two equivalent ErSe2F6 hexagonal bipyramids, corners with two equivalent ErSe6 octahedra, corners with two equivalent ErSe4F3 pentagonal bipyramids, edges with two equivalent ErSe2F6 hexagonal bipyramids, edges with two equivalent ErSe6 octahedra, and edges with two equivalent ErSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Er–Se bond distances ranging from 2.84–2.94 Å. There are one shorter (2.24 Å) and two longer (2.25 Å) Er–F bond lengths. In the second Er3+ site, Er3+ is bonded to two Se2- and six F1- atoms to form ErSe2F6 hexagonal bipyramids that share corners with four equivalent ErSe6 octahedra, corners with two equivalent ErSe4F3 pentagonal bipyramids, edges with four equivalent ErSe2F6 hexagonal bipyramids, and edges with two equivalent ErSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are one shorter (2.81 Å) and one longer (2.86 Å) Er–Se bond lengths. There are a spread of Er–F bond distances ranging from 2.29–2.47 Å. In the third Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with four equivalent ErSe2F6 hexagonal bipyramids, corners with two equivalent ErSe4F3 pentagonal bipyramids, edges with four equivalent ErSe6 octahedra, and edges with two equivalent ErSe4F3 pentagonal bipyramids. There are a spread of Er–Se bond distances ranging from 2.81–2.87 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Er3+ and one F1- atom. The Se–F bond length is 3.08 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the third Se2- site, Se2- is bonded to four Er3+ atoms to form distorted corner-sharing SeEr4 trigonal pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ and one Se2- atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Er3+ atoms.},
doi = {10.17188/1201311},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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