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Title: Materials Data on SnPOF7 by Materials Project

Abstract

SnPOF7 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four SnPOF7 clusters. Sn4+ is bonded to one O2- and five F1- atoms to form distorted SnOF5 octahedra that share a cornercorner with one POF3 tetrahedra and an edgeedge with one SnOF5 octahedra. The Sn–O bond length is 2.18 Å. There are a spread of Sn–F bond distances ranging from 1.93–2.15 Å. P5+ is bonded to one O2- and three F1- atoms to form POF3 tetrahedra that share a cornercorner with one SnOF5 octahedra. The corner-sharing octahedral tilt angles are 34°. The P–O bond length is 1.47 Å. There is one shorter (1.52 Å) and two longer (1.53 Å) P–F bond length. O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometrymore » to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1008228
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SnPOF7; F-O-P-Sn
OSTI Identifier:
1325021
DOI:
https://doi.org/10.17188/1325021

Citation Formats

The Materials Project. Materials Data on SnPOF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1325021.
The Materials Project. Materials Data on SnPOF7 by Materials Project. United States. doi:https://doi.org/10.17188/1325021
The Materials Project. 2020. "Materials Data on SnPOF7 by Materials Project". United States. doi:https://doi.org/10.17188/1325021. https://www.osti.gov/servlets/purl/1325021. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1325021,
title = {Materials Data on SnPOF7 by Materials Project},
author = {The Materials Project},
abstractNote = {SnPOF7 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four SnPOF7 clusters. Sn4+ is bonded to one O2- and five F1- atoms to form distorted SnOF5 octahedra that share a cornercorner with one POF3 tetrahedra and an edgeedge with one SnOF5 octahedra. The Sn–O bond length is 2.18 Å. There are a spread of Sn–F bond distances ranging from 1.93–2.15 Å. P5+ is bonded to one O2- and three F1- atoms to form POF3 tetrahedra that share a cornercorner with one SnOF5 octahedra. The corner-sharing octahedral tilt angles are 34°. The P–O bond length is 1.47 Å. There is one shorter (1.52 Å) and two longer (1.53 Å) P–F bond length. O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1325021},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}