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Title: Materials Data on K5Li2NdF10 by Materials Project

Abstract

K5NdLi2F10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three 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 2.76–3.04 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.10 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.77 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.84 Å) and three longer (1.89 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There is three shorter (1.85 Å) and one longer (1.88 Å) Li–F bond length. Nd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.47 Å. There are eight inequivalent F1- sites. In the firstmore » F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+, one Li1+, and one Nd3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Li1+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+, one Li1+, and one Nd3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+, one Li1+, and one Nd3+ atom. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+, one Li1+, and one Nd3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Li1+ atom. In the eighth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom.« less

Publication Date:
Other Number(s):
mp-557798
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; K5Li2NdF10; F-K-Li-Nd
OSTI Identifier:
1270016
DOI:
https://doi.org/10.17188/1270016

Citation Formats

The Materials Project. Materials Data on K5Li2NdF10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270016.
The Materials Project. Materials Data on K5Li2NdF10 by Materials Project. United States. doi:https://doi.org/10.17188/1270016
The Materials Project. 2020. "Materials Data on K5Li2NdF10 by Materials Project". United States. doi:https://doi.org/10.17188/1270016. https://www.osti.gov/servlets/purl/1270016. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270016,
title = {Materials Data on K5Li2NdF10 by Materials Project},
author = {The Materials Project},
abstractNote = {K5NdLi2F10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three 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 2.76–3.04 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.10 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.77 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.84 Å) and three longer (1.89 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There is three shorter (1.85 Å) and one longer (1.88 Å) Li–F bond length. Nd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.47 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+, one Li1+, and one Nd3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Li1+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+, one Li1+, and one Nd3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+, one Li1+, and one Nd3+ atom. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+, one Li1+, and one Nd3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Li1+ atom. In the eighth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom.},
doi = {10.17188/1270016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}