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Title: Materials Data on Be2NiN2(O3F4)2 by Materials Project

Abstract

(BeNF4)2NiO6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BeNF4 clusters and two NiO6 clusters. In each BeNF4 cluster, Be is bonded in a distorted trigonal planar geometry to three F atoms. There is two shorter (1.42 Å) and one longer (1.73 Å) Be–F bond length. N is bonded in a water-like geometry to two F atoms. There is one shorter (1.32 Å) and one longer (1.53 Å) N–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Be atom. In the second F site, F is bonded in a single-bond geometry to one N atom. In the third F site, F is bonded in a single-bond geometry to one Be atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Be and one N atom. In each NiO6 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There is four shorter (1.81 Å) and two longer (1.83 Å) Ni–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bondmore » geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom.« less

Publication Date:
Other Number(s):
mp-1214968
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; Be2NiN2(O3F4)2; Be-F-N-Ni-O
OSTI Identifier:
1663681
DOI:
https://doi.org/10.17188/1663681

Citation Formats

The Materials Project. Materials Data on Be2NiN2(O3F4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663681.
The Materials Project. Materials Data on Be2NiN2(O3F4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663681
The Materials Project. 2019. "Materials Data on Be2NiN2(O3F4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663681. https://www.osti.gov/servlets/purl/1663681. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1663681,
title = {Materials Data on Be2NiN2(O3F4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(BeNF4)2NiO6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BeNF4 clusters and two NiO6 clusters. In each BeNF4 cluster, Be is bonded in a distorted trigonal planar geometry to three F atoms. There is two shorter (1.42 Å) and one longer (1.73 Å) Be–F bond length. N is bonded in a water-like geometry to two F atoms. There is one shorter (1.32 Å) and one longer (1.53 Å) N–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Be atom. In the second F site, F is bonded in a single-bond geometry to one N atom. In the third F site, F is bonded in a single-bond geometry to one Be atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Be and one N atom. In each NiO6 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There is four shorter (1.81 Å) and two longer (1.83 Å) Ni–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom.},
doi = {10.17188/1663681},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}