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Title: Materials Data on Na2MgScF7 by Materials Project

Abstract

Na2MgScF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–2.98 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.46 Å) and four longer (2.81 Å) Na–F bond lengths. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra and corners with four equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There is two shorter (1.94 Å) and four longer (2.01 Å) Mg–F bond length. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with four equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.03 Å) and two longer (2.06 Å) Sc–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing FNa3Sc tetrahedra. In themore » second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Sc3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Sc3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing FNa3Sc tetrahedra. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Na1+ and two equivalent Mg2+ atoms.« less

Publication Date:
Other Number(s):
mp-1210466
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; Na2MgScF7; F-Mg-Na-Sc
OSTI Identifier:
1728941
DOI:
https://doi.org/10.17188/1728941

Citation Formats

The Materials Project. Materials Data on Na2MgScF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728941.
The Materials Project. Materials Data on Na2MgScF7 by Materials Project. United States. doi:https://doi.org/10.17188/1728941
The Materials Project. 2020. "Materials Data on Na2MgScF7 by Materials Project". United States. doi:https://doi.org/10.17188/1728941. https://www.osti.gov/servlets/purl/1728941. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1728941,
title = {Materials Data on Na2MgScF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2MgScF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–2.98 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.46 Å) and four longer (2.81 Å) Na–F bond lengths. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra and corners with four equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There is two shorter (1.94 Å) and four longer (2.01 Å) Mg–F bond length. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with four equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.03 Å) and two longer (2.06 Å) Sc–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing FNa3Sc tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Sc3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Sc3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing FNa3Sc tetrahedra. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Na1+ and two equivalent Mg2+ atoms.},
doi = {10.17188/1728941},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}