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Title: Materials Data on Na2BeF4 by Materials Project

Abstract

Na2BeF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven F1- atoms to form distorted NaF7 pentagonal bipyramids that share corners with four equivalent NaF6 octahedra, corners with four equivalent NaF7 pentagonal bipyramids, a cornercorner with one BeF4 tetrahedra, edges with three equivalent NaF6 octahedra, an edgeedge with one NaF7 pentagonal bipyramid, and edges with three equivalent BeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Na–F bond distances ranging from 2.30–2.57 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with four equivalent NaF7 pentagonal bipyramids, corners with four equivalent BeF4 tetrahedra, edges with two equivalent NaF6 octahedra, edges with three equivalent NaF7 pentagonal bipyramids, and an edgeedge with one BeF4 tetrahedra. There are a spread of Na–F bond distances ranging from 2.30–2.49 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four equivalent NaF6 octahedra, a cornercorner with one NaF7 pentagonal bipyramid, an edgeedge with one NaF6 octahedra, and edges with three equivalent NaF7 pentagonalmore » bipyramids. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Be2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-3855
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; Na2BeF4; Be-F-Na
OSTI Identifier:
1207536
DOI:
https://doi.org/10.17188/1207536

Citation Formats

The Materials Project. Materials Data on Na2BeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207536.
The Materials Project. Materials Data on Na2BeF4 by Materials Project. United States. doi:https://doi.org/10.17188/1207536
The Materials Project. 2020. "Materials Data on Na2BeF4 by Materials Project". United States. doi:https://doi.org/10.17188/1207536. https://www.osti.gov/servlets/purl/1207536. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1207536,
title = {Materials Data on Na2BeF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2BeF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven F1- atoms to form distorted NaF7 pentagonal bipyramids that share corners with four equivalent NaF6 octahedra, corners with four equivalent NaF7 pentagonal bipyramids, a cornercorner with one BeF4 tetrahedra, edges with three equivalent NaF6 octahedra, an edgeedge with one NaF7 pentagonal bipyramid, and edges with three equivalent BeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Na–F bond distances ranging from 2.30–2.57 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with four equivalent NaF7 pentagonal bipyramids, corners with four equivalent BeF4 tetrahedra, edges with two equivalent NaF6 octahedra, edges with three equivalent NaF7 pentagonal bipyramids, and an edgeedge with one BeF4 tetrahedra. There are a spread of Na–F bond distances ranging from 2.30–2.49 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four equivalent NaF6 octahedra, a cornercorner with one NaF7 pentagonal bipyramid, an edgeedge with one NaF6 octahedra, and edges with three equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Be2+ atom.},
doi = {10.17188/1207536},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}