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Title: Materials Data on KEr(SeO4)2 by Materials Project

Abstract

KEr(SeO4)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.35 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.37 Å. There are two inequivalent Er3+ sites. In the first 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 2.28–2.58 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 2.23–2.71 Å. There are four inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length.more » In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.67 Å. In the fourth Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Er3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Er3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Er3+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Er3+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Er3+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two K1+, one Er3+, and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Er3+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Er3+, and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Er3+, and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Er3+, and one Se6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1212002
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; KEr(SeO4)2; Er-K-O-Se
OSTI Identifier:
1736411
DOI:
https://doi.org/10.17188/1736411

Citation Formats

The Materials Project. Materials Data on KEr(SeO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1736411.
The Materials Project. Materials Data on KEr(SeO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1736411
The Materials Project. 2020. "Materials Data on KEr(SeO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1736411. https://www.osti.gov/servlets/purl/1736411. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1736411,
title = {Materials Data on KEr(SeO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KEr(SeO4)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.35 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.37 Å. There are two inequivalent Er3+ sites. In the first 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 2.28–2.58 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 2.23–2.71 Å. There are four inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.67 Å. In the fourth Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Er3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Er3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Er3+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Er3+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Er3+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two K1+, one Er3+, and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Er3+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Er3+, and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Er3+, and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Er3+, and one Se6+ atom.},
doi = {10.17188/1736411},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}