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Title: Materials Data on KEr3F10 by Materials Project

Abstract

KEr3F10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted tetrahedral geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.26 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.27 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.30 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.71 Å) and one longer (2.73 Å) K–F bond lengths. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of K–F bond distances ranging from 2.76–2.81 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.30 Å. In the seventh K1+ site, K1+ is bonded in a distortedmore » tetrahedral geometry to four F1- atoms. There are a spread of K–F bond distances ranging from 2.77–2.79 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are one shorter (2.79 Å) and three longer (2.80 Å) K–F bond lengths. There are sixteen 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 2.19–2.40 Å. In the second 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 2.19–2.38 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 2.20–2.36 Å. In the fourth 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 2.19–2.37 Å. In the fifth 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 2.19–2.37 Å. In the sixth 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 2.20–2.37 Å. In the seventh 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 2.20–2.35 Å. In the eighth 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 2.20–2.39 Å. In the ninth 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 2.20–2.36 Å. In the tenth 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 2.18–2.39 Å. In the eleventh 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 2.20–2.37 Å. In the twelfth 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 2.19–2.38 Å. In the thirteenth 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 2.19–2.37 Å. In the fourteenth 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 2.19–2.42 Å. In the fifteenth 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 2.20–2.42 Å. In the sixteenth 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 2.20–2.37 Å. There are fifty-two inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the third F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fourth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the eleventh F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the fourteenth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the sixteenth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the twenty-fourth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Er3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms. In the twenty-ninth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the thirty-second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-third F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Er3+ atoms. In the thirty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirty-eighth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-ninth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fortieth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms. In the forty-second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the forty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the forty-fifth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-sixth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-seventh F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-eighth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the fiftieth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the fifty-first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifty-second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-683945
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; KEr3F10; Er-F-K
OSTI Identifier:
1283809
DOI:
10.17188/1283809

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KEr3F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283809.
Persson, Kristin, & Project, Materials. Materials Data on KEr3F10 by Materials Project. United States. doi:10.17188/1283809.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KEr3F10 by Materials Project". United States. doi:10.17188/1283809. https://www.osti.gov/servlets/purl/1283809. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283809,
title = {Materials Data on KEr3F10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KEr3F10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted tetrahedral geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.26 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.27 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.30 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.71 Å) and one longer (2.73 Å) K–F bond lengths. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of K–F bond distances ranging from 2.76–2.81 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.30 Å. In the seventh K1+ site, K1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of K–F bond distances ranging from 2.77–2.79 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are one shorter (2.79 Å) and three longer (2.80 Å) K–F bond lengths. There are sixteen 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 2.19–2.40 Å. In the second 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 2.19–2.38 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 2.20–2.36 Å. In the fourth 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 2.19–2.37 Å. In the fifth 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 2.19–2.37 Å. In the sixth 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 2.20–2.37 Å. In the seventh 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 2.20–2.35 Å. In the eighth 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 2.20–2.39 Å. In the ninth 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 2.20–2.36 Å. In the tenth 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 2.18–2.39 Å. In the eleventh 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 2.20–2.37 Å. In the twelfth 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 2.19–2.38 Å. In the thirteenth 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 2.19–2.37 Å. In the fourteenth 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 2.19–2.42 Å. In the fifteenth 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 2.20–2.42 Å. In the sixteenth 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 2.20–2.37 Å. There are fifty-two inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the third F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fourth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the eleventh F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the fourteenth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the sixteenth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the twenty-fourth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Er3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms. In the twenty-ninth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the thirty-second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-third F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Er3+ atoms. In the thirty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirty-eighth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-ninth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fortieth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms. In the forty-second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the forty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the forty-fifth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-sixth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-seventh F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-eighth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the fiftieth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the fifty-first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifty-second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms.},
doi = {10.17188/1283809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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