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Title: Materials Data on GaP3(NCl3)3 by Materials Project

Abstract

GaP3(NCl3)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight GaP3(NCl3)3 clusters. In four of the GaP3(NCl3)3 clusters, Ga3+ is bonded to one N3- and three Cl1- atoms to form GaNCl3 tetrahedra that share corners with two PN2Cl2 tetrahedra. The Ga–N bond length is 2.14 Å. All Ga–Cl bond lengths are 2.17 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one GaNCl3 tetrahedra and corners with two PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.66 Å) P–N bond length. There is one shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. In the third P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one GaNCl3more » tetrahedra and corners with two PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.66 Å) P–N bond length. There is one shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ga3+ and two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are nine 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 the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In four of the GaP3(NCl3)3 clusters, Ga3+ is bonded to one N3- and three Cl1- atoms to form GaNCl3 tetrahedra that share corners with two PN2Cl2 tetrahedra. The Ga–N bond length is 2.14 Å. All Ga–Cl bond lengths are 2.17 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one GaNCl3 tetrahedra and corners with two PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.66 Å) P–N bond length. There is one shorter (1.98 Å) and one longer (2.01 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.59 Å. There are one shorter (1.99 Å) and one longer (2.02 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one GaNCl3 tetrahedra and corners with two PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.66 Å) P–N bond length. There is one shorter (1.98 Å) and one longer (2.01 Å) P–Cl bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ga3+ and two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are nine 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 Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ 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 Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-683966
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; GaP3(NCl3)3; Cl-Ga-N-P
OSTI Identifier:
1283821
DOI:
10.17188/1283821

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on GaP3(NCl3)3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1283821.
Persson, Kristin, & Project, Materials. Materials Data on GaP3(NCl3)3 by Materials Project. United States. doi:10.17188/1283821.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on GaP3(NCl3)3 by Materials Project". United States. doi:10.17188/1283821. https://www.osti.gov/servlets/purl/1283821. Pub date:Sun Jun 29 00:00:00 EDT 2014
@article{osti_1283821,
title = {Materials Data on GaP3(NCl3)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {GaP3(NCl3)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight GaP3(NCl3)3 clusters. In four of the GaP3(NCl3)3 clusters, Ga3+ is bonded to one N3- and three Cl1- atoms to form GaNCl3 tetrahedra that share corners with two PN2Cl2 tetrahedra. The Ga–N bond length is 2.14 Å. All Ga–Cl bond lengths are 2.17 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one GaNCl3 tetrahedra and corners with two PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.66 Å) P–N bond length. There is one shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. In the third P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one GaNCl3 tetrahedra and corners with two PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.66 Å) P–N bond length. There is one shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ga3+ and two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are nine 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 the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In four of the GaP3(NCl3)3 clusters, Ga3+ is bonded to one N3- and three Cl1- atoms to form GaNCl3 tetrahedra that share corners with two PN2Cl2 tetrahedra. The Ga–N bond length is 2.14 Å. All Ga–Cl bond lengths are 2.17 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one GaNCl3 tetrahedra and corners with two PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.66 Å) P–N bond length. There is one shorter (1.98 Å) and one longer (2.01 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.59 Å. There are one shorter (1.99 Å) and one longer (2.02 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one GaNCl3 tetrahedra and corners with two PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.66 Å) P–N bond length. There is one shorter (1.98 Å) and one longer (2.01 Å) P–Cl bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ga3+ and two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are nine 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 Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ 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 Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1283821},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {6}
}

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