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Title: Materials Data on K2Ta3Cl9 by Materials Project

Abstract

K2Ta3Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.09–3.67 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.59 Å. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.64 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Ta atoms. In the second Cl site, Cl is bonded to three equivalent K and one Ta atom to form a mixture of edge and corner-sharing ClK3Ta tetrahedra. In the third Cl site, Cl is bonded in a trigonal planar geometry to two equivalent K and one Ta atom. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Ta atoms. In the fifth Clmore » site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the sixth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms.« less

Publication Date:
Other Number(s):
mp-31360
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; K2Ta3Cl9; Cl-K-Ta
OSTI Identifier:
1205607
DOI:
https://doi.org/10.17188/1205607

Citation Formats

The Materials Project. Materials Data on K2Ta3Cl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205607.
The Materials Project. Materials Data on K2Ta3Cl9 by Materials Project. United States. doi:https://doi.org/10.17188/1205607
The Materials Project. 2020. "Materials Data on K2Ta3Cl9 by Materials Project". United States. doi:https://doi.org/10.17188/1205607. https://www.osti.gov/servlets/purl/1205607. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1205607,
title = {Materials Data on K2Ta3Cl9 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Ta3Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.09–3.67 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.59 Å. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.64 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Ta atoms. In the second Cl site, Cl is bonded to three equivalent K and one Ta atom to form a mixture of edge and corner-sharing ClK3Ta tetrahedra. In the third Cl site, Cl is bonded in a trigonal planar geometry to two equivalent K and one Ta atom. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Ta atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the sixth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms.},
doi = {10.17188/1205607},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}