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Title: Materials Data on TaPNCl7 by Materials Project

Abstract

TaPNCl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TaPNCl7 clusters. Ta5+ is bonded to one N3- and five Cl1- atoms to form distorted TaNCl5 octahedra that share a cornercorner with one PNCl3 tetrahedra and an edgeedge with one TaNCl5 octahedra. The Ta–N bond length is 1.89 Å. There are a spread of Ta–Cl bond distances ranging from 2.32–2.74 Å. P5+ is bonded to one N3- and three Cl1- atoms to form PNCl3 tetrahedra that share a cornercorner with one TaNCl5 octahedra. The corner-sharing octahedral tilt angles are 25°. The P–N bond length is 1.55 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. There are seven 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 Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometrymore » to one Ta5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-570489
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; TaPNCl7; Cl-N-P-Ta
OSTI Identifier:
1275735
DOI:
10.17188/1275735

Citation Formats

The Materials Project. Materials Data on TaPNCl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275735.
The Materials Project. Materials Data on TaPNCl7 by Materials Project. United States. doi:10.17188/1275735.
The Materials Project. 2020. "Materials Data on TaPNCl7 by Materials Project". United States. doi:10.17188/1275735. https://www.osti.gov/servlets/purl/1275735. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1275735,
title = {Materials Data on TaPNCl7 by Materials Project},
author = {The Materials Project},
abstractNote = {TaPNCl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TaPNCl7 clusters. Ta5+ is bonded to one N3- and five Cl1- atoms to form distorted TaNCl5 octahedra that share a cornercorner with one PNCl3 tetrahedra and an edgeedge with one TaNCl5 octahedra. The Ta–N bond length is 1.89 Å. There are a spread of Ta–Cl bond distances ranging from 2.32–2.74 Å. P5+ is bonded to one N3- and three Cl1- atoms to form PNCl3 tetrahedra that share a cornercorner with one TaNCl5 octahedra. The corner-sharing octahedral tilt angles are 25°. The P–N bond length is 1.55 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. There are seven 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 Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1275735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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