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Title: Materials Data on TaP2NCl12 by Materials Project

Abstract

TaCl6P2NCl6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four P2NCl6 clusters and four TaCl6 clusters. In each P2NCl6 cluster, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.98 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each TaCl6 cluster, Ta5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.37 Å) and four longer (2.38 Å) Ta–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the thirdmore » Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.« less

Publication Date:
Other Number(s):
mp-669508
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; TaP2NCl12; Cl-N-P-Ta
OSTI Identifier:
1281645
DOI:
10.17188/1281645

Citation Formats

The Materials Project. Materials Data on TaP2NCl12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281645.
The Materials Project. Materials Data on TaP2NCl12 by Materials Project. United States. doi:10.17188/1281645.
The Materials Project. 2020. "Materials Data on TaP2NCl12 by Materials Project". United States. doi:10.17188/1281645. https://www.osti.gov/servlets/purl/1281645. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1281645,
title = {Materials Data on TaP2NCl12 by Materials Project},
author = {The Materials Project},
abstractNote = {TaCl6P2NCl6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four P2NCl6 clusters and four TaCl6 clusters. In each P2NCl6 cluster, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.98 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each TaCl6 cluster, Ta5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.37 Å) and four longer (2.38 Å) Ta–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.},
doi = {10.17188/1281645},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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