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Title: Materials Data on KEr2F7 by Materials Project

Abstract

KEr2F7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.25 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.29 Å. There are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.22–2.38 Å. In the second Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.69 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.14–2.43 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Er3+ atoms. In the second F1- site, F1- is bonded in a bentmore » 150 degrees geometry to two Er3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Er3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and two Er3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Er3+ atoms. In the sixth F1- site, F1- is bonded in a distorted tetrahedral geometry to one K1+ and three Er3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Er3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and three Er3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Er3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Er3+ atoms.« less

Publication Date:
Other Number(s):
mp-558238
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; KEr2F7; Er-F-K
OSTI Identifier:
1270236
DOI:
https://doi.org/10.17188/1270236

Citation Formats

The Materials Project. Materials Data on KEr2F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270236.
The Materials Project. Materials Data on KEr2F7 by Materials Project. United States. doi:https://doi.org/10.17188/1270236
The Materials Project. 2020. "Materials Data on KEr2F7 by Materials Project". United States. doi:https://doi.org/10.17188/1270236. https://www.osti.gov/servlets/purl/1270236. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270236,
title = {Materials Data on KEr2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {KEr2F7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.25 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.29 Å. There are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.22–2.38 Å. In the second Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.69 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.14–2.43 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Er3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Er3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and two Er3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Er3+ atoms. In the sixth F1- site, F1- is bonded in a distorted tetrahedral geometry to one K1+ and three Er3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Er3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and three Er3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Er3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Er3+ atoms.},
doi = {10.17188/1270236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}