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Title: Materials Data on Be2Tl2Ni(O3F4)2 by Materials Project

Abstract

Be2NiTl2(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be is bonded to four F atoms to form BeF4 tetrahedra that share corners with four equivalent TlOF4 square pyramids. There are a spread of Be–F bond distances ranging from 1.54–1.68 Å. Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.77 Å) and two longer (2.08 Å) Ni–O bond length. Tl is bonded to one O and four F atoms to form distorted TlOF4 square pyramids that share corners with four equivalent BeF4 tetrahedra. The Tl–O bond length is 2.03 Å. There are a spread of Tl–F bond distances ranging from 2.11–2.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one Tl atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent F sites. In the first F site, F is bonded in amore » distorted bent 150 degrees geometry to one Be and one Tl atom. In the second F site, F is bonded in a distorted linear geometry to one Be and one Tl atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Be and one Tl atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Be and one Tl atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214791
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; Be2Tl2Ni(O3F4)2; Be-F-Ni-O-Tl
OSTI Identifier:
1680442
DOI:
https://doi.org/10.17188/1680442

Citation Formats

The Materials Project. Materials Data on Be2Tl2Ni(O3F4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680442.
The Materials Project. Materials Data on Be2Tl2Ni(O3F4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680442
The Materials Project. 2019. "Materials Data on Be2Tl2Ni(O3F4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680442. https://www.osti.gov/servlets/purl/1680442. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1680442,
title = {Materials Data on Be2Tl2Ni(O3F4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Be2NiTl2(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be is bonded to four F atoms to form BeF4 tetrahedra that share corners with four equivalent TlOF4 square pyramids. There are a spread of Be–F bond distances ranging from 1.54–1.68 Å. Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.77 Å) and two longer (2.08 Å) Ni–O bond length. Tl is bonded to one O and four F atoms to form distorted TlOF4 square pyramids that share corners with four equivalent BeF4 tetrahedra. The Tl–O bond length is 2.03 Å. There are a spread of Tl–F bond distances ranging from 2.11–2.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one Tl atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Be and one Tl atom. In the second F site, F is bonded in a distorted linear geometry to one Be and one Tl atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Be and one Tl atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Be and one Tl atom.},
doi = {10.17188/1680442},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}