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Title: Materials Data on Ta3In2Cl9 by Materials Project

Abstract

Ta3In2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 2.47–2.66 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 2.47–2.62 Å. In is bonded in a 3-coordinate geometry to three Cl atoms. There are a spread of In–Cl bond distances ranging from 3.07–3.15 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Ta and two equivalent In atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ta and two equivalent In atoms. In the fourth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to twomore » Ta atoms. In the sixth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-662572
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; Ta3In2Cl9; Cl-In-Ta
OSTI Identifier:
1281420
DOI:
10.17188/1281420

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta3In2Cl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281420.
Persson, Kristin, & Project, Materials. Materials Data on Ta3In2Cl9 by Materials Project. United States. doi:10.17188/1281420.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ta3In2Cl9 by Materials Project". United States. doi:10.17188/1281420. https://www.osti.gov/servlets/purl/1281420. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1281420,
title = {Materials Data on Ta3In2Cl9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ta3In2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 2.47–2.66 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 2.47–2.62 Å. In is bonded in a 3-coordinate geometry to three Cl atoms. There are a spread of In–Cl bond distances ranging from 3.07–3.15 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Ta and two equivalent In atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ta and two equivalent In atoms. In the fourth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the sixth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms.},
doi = {10.17188/1281420},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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