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Title: Materials Data on KTb2Cl7 by Materials Project

Abstract

KTb2Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.83 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing TbCl7 pentagonal bipyramids. There are a spread of Tb–Cl bond distances ranging from 2.69–2.78 Å. In the second Tb3+ site, Tb3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing TbCl7 pentagonal bipyramids. There are a spread of Tb–Cl bond distances ranging from 2.70–2.75 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Tb3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Tb3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two Tb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Tb3+ atoms. Inmore » the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Tb3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two Tb3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Tb3+ atoms.« less

Publication Date:
Other Number(s):
mp-1211526
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; KTb2Cl7; Cl-K-Tb
OSTI Identifier:
1759337
DOI:
https://doi.org/10.17188/1759337

Citation Formats

The Materials Project. Materials Data on KTb2Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759337.
The Materials Project. Materials Data on KTb2Cl7 by Materials Project. United States. doi:https://doi.org/10.17188/1759337
The Materials Project. 2020. "Materials Data on KTb2Cl7 by Materials Project". United States. doi:https://doi.org/10.17188/1759337. https://www.osti.gov/servlets/purl/1759337. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759337,
title = {Materials Data on KTb2Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {KTb2Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.83 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing TbCl7 pentagonal bipyramids. There are a spread of Tb–Cl bond distances ranging from 2.69–2.78 Å. In the second Tb3+ site, Tb3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing TbCl7 pentagonal bipyramids. There are a spread of Tb–Cl bond distances ranging from 2.70–2.75 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Tb3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Tb3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two Tb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Tb3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Tb3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two Tb3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Tb3+ atoms.},
doi = {10.17188/1759337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}