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Title: Materials Data on SnP2(Cl5O)2 by Materials Project

Abstract

SnP2(OCl5)2 is Magnesium structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of four SnP2(OCl5)2 clusters. Sn4+ is bonded to two O2- and four Cl1- atoms to form SnCl4O2 octahedra that share corners with two PCl3O tetrahedra. There are one shorter (2.36 Å) and one longer (2.37 Å) Sn–O bond lengths. There are three shorter (2.38 Å) and one longer (2.40 Å) Sn–Cl bond lengths. 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 SnCl4O2 octahedra. The corner-sharing octahedral tilt angles are 35°. The P–O bond length is 1.49 Å. All P–Cl bond lengths are 1.99 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 SnCl4O2 octahedra. The corner-sharing octahedral tilt angles are 28°. The P–O bond length is 1.49 Å. All P–Cl bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+more » atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ 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 P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ 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 Sn4+ 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-559064
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; SnP2(Cl5O)2; Cl-O-P-Sn
OSTI Identifier:
1270653
DOI:
10.17188/1270653

Citation Formats

The Materials Project. Materials Data on SnP2(Cl5O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270653.
The Materials Project. Materials Data on SnP2(Cl5O)2 by Materials Project. United States. doi:10.17188/1270653.
The Materials Project. 2020. "Materials Data on SnP2(Cl5O)2 by Materials Project". United States. doi:10.17188/1270653. https://www.osti.gov/servlets/purl/1270653. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270653,
title = {Materials Data on SnP2(Cl5O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SnP2(OCl5)2 is Magnesium structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of four SnP2(OCl5)2 clusters. Sn4+ is bonded to two O2- and four Cl1- atoms to form SnCl4O2 octahedra that share corners with two PCl3O tetrahedra. There are one shorter (2.36 Å) and one longer (2.37 Å) Sn–O bond lengths. There are three shorter (2.38 Å) and one longer (2.40 Å) Sn–Cl bond lengths. 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 SnCl4O2 octahedra. The corner-sharing octahedral tilt angles are 35°. The P–O bond length is 1.49 Å. All P–Cl bond lengths are 1.99 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 SnCl4O2 octahedra. The corner-sharing octahedral tilt angles are 28°. The P–O bond length is 1.49 Å. All P–Cl bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ 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 P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ 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 Sn4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1270653},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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