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Title: Materials Data on Be3Zn2(NF6)2 by Materials Project

Abstract

Be3Zn2F12N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Be3Zn2F12 framework. In the Be3Zn2F12 framework, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There are a spread of Be–F bond distances ranging from 1.54–1.57 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.02 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.01 Å) Zn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Be2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Be2+ and one Zn2+ atom. In the third F1- site, F1- ismore » bonded in a distorted bent 120 degrees geometry to one Be2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Be2+ and one Zn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1205157
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; Be3Zn2(NF6)2; Be-F-N-Zn
OSTI Identifier:
1741991
DOI:
https://doi.org/10.17188/1741991

Citation Formats

The Materials Project. Materials Data on Be3Zn2(NF6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741991.
The Materials Project. Materials Data on Be3Zn2(NF6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1741991
The Materials Project. 2020. "Materials Data on Be3Zn2(NF6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1741991. https://www.osti.gov/servlets/purl/1741991. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1741991,
title = {Materials Data on Be3Zn2(NF6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Be3Zn2F12N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Be3Zn2F12 framework. In the Be3Zn2F12 framework, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There are a spread of Be–F bond distances ranging from 1.54–1.57 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.02 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.01 Å) Zn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Be2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Be2+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Be2+ and one Zn2+ atom.},
doi = {10.17188/1741991},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}