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Title: Materials Data on Na2BeCl4 by Materials Project

Abstract

Na2BeCl4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with eight NaCl6 octahedra, corners with four equivalent BeCl4 tetrahedra, edges with two equivalent NaCl6 octahedra, and an edgeedge with one BeCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Na–Cl bond distances ranging from 2.78–2.91 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent NaCl6 octahedra, corners with two equivalent BeCl4 tetrahedra, edges with four NaCl6 octahedra, and edges with two equivalent BeCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Na–Cl bond distances ranging from 2.76–2.87 Å. Be2+ is bonded to four Cl1- atoms to form BeCl4 tetrahedra that share corners with six NaCl6 octahedra and edges with three NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Be–Cl bond distances ranging from 2.03–2.06 Å. There are three inequivalent Cl1- sites. In the first Cl1-more » site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Be2+ atom. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Be2+ atom. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Be2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1210352
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; Na2BeCl4; Be-Cl-Na
OSTI Identifier:
1674539
DOI:
https://doi.org/10.17188/1674539

Citation Formats

The Materials Project. Materials Data on Na2BeCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1674539.
The Materials Project. Materials Data on Na2BeCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1674539
The Materials Project. 2020. "Materials Data on Na2BeCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1674539. https://www.osti.gov/servlets/purl/1674539. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1674539,
title = {Materials Data on Na2BeCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2BeCl4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with eight NaCl6 octahedra, corners with four equivalent BeCl4 tetrahedra, edges with two equivalent NaCl6 octahedra, and an edgeedge with one BeCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Na–Cl bond distances ranging from 2.78–2.91 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent NaCl6 octahedra, corners with two equivalent BeCl4 tetrahedra, edges with four NaCl6 octahedra, and edges with two equivalent BeCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Na–Cl bond distances ranging from 2.76–2.87 Å. Be2+ is bonded to four Cl1- atoms to form BeCl4 tetrahedra that share corners with six NaCl6 octahedra and edges with three NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Be–Cl bond distances ranging from 2.03–2.06 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Be2+ atom. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Be2+ atom. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Be2+ atom.},
doi = {10.17188/1674539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}