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Title: Materials Data on NbP(Cl3O)2 by Materials Project

Abstract

NbP(OCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NbP(OCl3)2 clusters. In two of the NbP(OCl3)2 clusters, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three O2- and three Cl1- atoms to form distorted NbCl3O3 octahedra that share corners with two equivalent NbCl3O3 octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Nb–O bond distances ranging from 1.81–2.32 Å. There are a spread of Nb–Cl bond distances ranging from 2.35–2.38 Å. In the second Nb5+ site, Nb5+ is bonded to three O2- and three Cl1- atoms to form distorted NbCl3O3 octahedra that share corners with two equivalent NbCl3O3 octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. There are a spread of Nb–Cl bond distances ranging from 2.35–2.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one NbCl3O3 octahedra. The corner-sharing octahedralmore » tilt angles are 16°. The P–O bond length is 1.48 Å. There is two shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one NbCl3O3 octahedra. The corner-sharing octahedral tilt angles are 28°. The P–O bond length is 1.48 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ 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 Nb5+ 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 P5+ 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. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In two of the NbP(OCl3)2 clusters, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three O2- and three Cl1- atoms to form distorted NbCl3O3 octahedra that share corners with two equivalent NbCl3O3 octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Nb–O bond distances ranging from 1.81–2.33 Å. There are a spread of Nb–Cl bond distances ranging from 2.34–2.38 Å. In the second Nb5+ site, Nb5+ is bonded to three O2- and three Cl1- atoms to form distorted NbCl3O3 octahedra that share corners with two equivalent NbCl3O3 octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Nb–O bond distances ranging from 1.82–2.37 Å. There are a spread of Nb–Cl bond distances ranging from 2.34–2.37 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one NbCl3O3 octahedra. The corner-sharing octahedral tilt angles are 23°. The P–O bond length is 1.48 Å. There are a spread of P–Cl bond distances ranging from 1.98–2.00 Å. In the second P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one NbCl3O3 octahedra. The corner-sharing octahedral tilt angles are 30°. The P–O bond length is 1.49 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There are twelve 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 Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ 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 P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-1198112
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; NbP(Cl3O)2; Cl-Nb-O-P
OSTI Identifier:
1662165
DOI:
https://doi.org/10.17188/1662165

Citation Formats

The Materials Project. Materials Data on NbP(Cl3O)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662165.
The Materials Project. Materials Data on NbP(Cl3O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1662165
The Materials Project. 2019. "Materials Data on NbP(Cl3O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1662165. https://www.osti.gov/servlets/purl/1662165. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662165,
title = {Materials Data on NbP(Cl3O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NbP(OCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NbP(OCl3)2 clusters. In two of the NbP(OCl3)2 clusters, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three O2- and three Cl1- atoms to form distorted NbCl3O3 octahedra that share corners with two equivalent NbCl3O3 octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Nb–O bond distances ranging from 1.81–2.32 Å. There are a spread of Nb–Cl bond distances ranging from 2.35–2.38 Å. In the second Nb5+ site, Nb5+ is bonded to three O2- and three Cl1- atoms to form distorted NbCl3O3 octahedra that share corners with two equivalent NbCl3O3 octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. There are a spread of Nb–Cl bond distances ranging from 2.35–2.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one NbCl3O3 octahedra. The corner-sharing octahedral tilt angles are 16°. The P–O bond length is 1.48 Å. There is two shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one NbCl3O3 octahedra. The corner-sharing octahedral tilt angles are 28°. The P–O bond length is 1.48 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ 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 Nb5+ 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 P5+ 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. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In two of the NbP(OCl3)2 clusters, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three O2- and three Cl1- atoms to form distorted NbCl3O3 octahedra that share corners with two equivalent NbCl3O3 octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Nb–O bond distances ranging from 1.81–2.33 Å. There are a spread of Nb–Cl bond distances ranging from 2.34–2.38 Å. In the second Nb5+ site, Nb5+ is bonded to three O2- and three Cl1- atoms to form distorted NbCl3O3 octahedra that share corners with two equivalent NbCl3O3 octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Nb–O bond distances ranging from 1.82–2.37 Å. There are a spread of Nb–Cl bond distances ranging from 2.34–2.37 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one NbCl3O3 octahedra. The corner-sharing octahedral tilt angles are 23°. The P–O bond length is 1.48 Å. There are a spread of P–Cl bond distances ranging from 1.98–2.00 Å. In the second P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one NbCl3O3 octahedra. The corner-sharing octahedral tilt angles are 30°. The P–O bond length is 1.49 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There are twelve 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 Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ 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 P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.},
doi = {10.17188/1662165},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}