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Title: Materials Data on MgSb2H2F14 by Materials Project

Abstract

MgSb2H2F14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with four SbF6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Mg–F bond distances ranging from 1.96–2.01 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.97 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+more » and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.« less

Publication Date:
Other Number(s):
mp-849311
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; MgSb2H2F14; F-H-Mg-Sb
OSTI Identifier:
1308184
DOI:
https://doi.org/10.17188/1308184

Citation Formats

The Materials Project. Materials Data on MgSb2H2F14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308184.
The Materials Project. Materials Data on MgSb2H2F14 by Materials Project. United States. doi:https://doi.org/10.17188/1308184
The Materials Project. 2020. "Materials Data on MgSb2H2F14 by Materials Project". United States. doi:https://doi.org/10.17188/1308184. https://www.osti.gov/servlets/purl/1308184. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1308184,
title = {Materials Data on MgSb2H2F14 by Materials Project},
author = {The Materials Project},
abstractNote = {MgSb2H2F14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with four SbF6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Mg–F bond distances ranging from 1.96–2.01 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.97 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.},
doi = {10.17188/1308184},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}