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Title: Materials Data on Er5(ReO6)2 by Materials Project

Abstract

Er5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, an edgeedge with one ErO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Er–O bond distances ranging from 2.26–2.41 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.25–2.48 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.19 Å) and four longer (2.30 Å) Er–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ErO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with twomore » equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Re–O bond distances ranging from 1.97–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded to three Er3+ and one Re+4.50+ atom to form distorted OEr3Re tetrahedra that share corners with ten OEr3Re tetrahedra, a cornercorner with one OEr2Re2 trigonal pyramid, edges with three OEr3Re tetrahedra, and edges with two equivalent OEr2Re2 trigonal pyramids. In the third O2- site, O2- is bonded to two Er3+ and two equivalent Re+4.50+ atoms to form distorted OEr2Re2 trigonal pyramids that share corners with eight OEr3Re tetrahedra, edges with four equivalent OEr3Re tetrahedra, and an edgeedge with one OEr2Re2 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with ten OEr3Re tetrahedra, corners with three equivalent OEr2Re2 trigonal pyramids, and edges with four OEr3Re tetrahedra.« less

Publication Date:
Other Number(s):
mp-1213202
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; Er5(ReO6)2; Er-O-Re
OSTI Identifier:
1655658
DOI:
https://doi.org/10.17188/1655658

Citation Formats

The Materials Project. Materials Data on Er5(ReO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655658.
The Materials Project. Materials Data on Er5(ReO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1655658
The Materials Project. 2020. "Materials Data on Er5(ReO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1655658. https://www.osti.gov/servlets/purl/1655658. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1655658,
title = {Materials Data on Er5(ReO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Er5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, an edgeedge with one ErO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Er–O bond distances ranging from 2.26–2.41 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.25–2.48 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.19 Å) and four longer (2.30 Å) Er–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ErO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Re–O bond distances ranging from 1.97–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded to three Er3+ and one Re+4.50+ atom to form distorted OEr3Re tetrahedra that share corners with ten OEr3Re tetrahedra, a cornercorner with one OEr2Re2 trigonal pyramid, edges with three OEr3Re tetrahedra, and edges with two equivalent OEr2Re2 trigonal pyramids. In the third O2- site, O2- is bonded to two Er3+ and two equivalent Re+4.50+ atoms to form distorted OEr2Re2 trigonal pyramids that share corners with eight OEr3Re tetrahedra, edges with four equivalent OEr3Re tetrahedra, and an edgeedge with one OEr2Re2 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with ten OEr3Re tetrahedra, corners with three equivalent OEr2Re2 trigonal pyramids, and edges with four OEr3Re tetrahedra.},
doi = {10.17188/1655658},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}