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Title: Materials Data on Sr3Er2(BO3)4 by Materials Project

Abstract

Sr3Er2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.99 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.89 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted corner-sharing ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.19–2.56 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.60 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40more » Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Er3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Er3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Er3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Er3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Er3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Er3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Er3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Er3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Er3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two Er3+, and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-13960
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; Sr3Er2(BO3)4; B-Er-O-Sr
OSTI Identifier:
1189841
DOI:
https://doi.org/10.17188/1189841

Citation Formats

The Materials Project. Materials Data on Sr3Er2(BO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189841.
The Materials Project. Materials Data on Sr3Er2(BO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1189841
The Materials Project. 2020. "Materials Data on Sr3Er2(BO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1189841. https://www.osti.gov/servlets/purl/1189841. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1189841,
title = {Materials Data on Sr3Er2(BO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Er2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.99 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.89 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted corner-sharing ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.19–2.56 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.60 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Er3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Er3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Er3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Er3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Er3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Er3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Er3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Er3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Er3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two Er3+, and one B3+ atom.},
doi = {10.17188/1189841},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}