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Title: Materials Data on K2YCl5 by Materials Project

Abstract

K2YCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.43 Å. Y3+ is bonded to seven Cl1- atoms to form distorted edge-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.70–2.78 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Y3+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4Y trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Y3+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4Y trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Y3+ atoms.

Publication Date:
Other Number(s):
mp-1211533
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; K2YCl5; Cl-K-Y
OSTI Identifier:
1759424
DOI:
https://doi.org/10.17188/1759424

Citation Formats

The Materials Project. Materials Data on K2YCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759424.
The Materials Project. Materials Data on K2YCl5 by Materials Project. United States. doi:https://doi.org/10.17188/1759424
The Materials Project. 2020. "Materials Data on K2YCl5 by Materials Project". United States. doi:https://doi.org/10.17188/1759424. https://www.osti.gov/servlets/purl/1759424. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759424,
title = {Materials Data on K2YCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {K2YCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.43 Å. Y3+ is bonded to seven Cl1- atoms to form distorted edge-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.70–2.78 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Y3+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4Y trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Y3+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4Y trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Y3+ atoms.},
doi = {10.17188/1759424},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}