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Title: Materials Data on Er2SiO5 by Materials Project

Abstract

Er2SiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent ErO6 octahedra. There are a spread of Er–O bond distances ranging from 2.20–2.29 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 2.19–2.62 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one Si4+ atom. In the fourth O2- site, O2- ismore » bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Er3+ atoms to form edge-sharing OEr4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555983
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; Er2SiO5; Er-O-Si
OSTI Identifier:
1269098
DOI:
10.17188/1269098

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Er2SiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269098.
Persson, Kristin, & Project, Materials. Materials Data on Er2SiO5 by Materials Project. United States. doi:10.17188/1269098.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Er2SiO5 by Materials Project". United States. doi:10.17188/1269098. https://www.osti.gov/servlets/purl/1269098. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1269098,
title = {Materials Data on Er2SiO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Er2SiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent ErO6 octahedra. There are a spread of Er–O bond distances ranging from 2.20–2.29 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 2.19–2.62 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Er3+ atoms to form edge-sharing OEr4 tetrahedra.},
doi = {10.17188/1269098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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