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Title: Materials Data on Rb2Be2Cu(O3F4)2 by Materials Project

Abstract

Rb2Be2Cu(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (3.15 Å) and one longer (3.17 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.79–3.01 Å. Be is bonded in a tetrahedral geometry to four F atoms. There are a spread of Be–F bond distances ranging from 1.52–1.62 Å. Cu is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.22 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rb and one Cu atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one Be atom. In the second F site, F is bonded in a distorted single-bond geometrymore » to one Rb and one Be atom. In the third F site, F is bonded in a single-bond geometry to two equivalent Rb and one Be atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Rb and one Be atom.« less

Publication Date:
Other Number(s):
mp-1210299
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; Rb2Be2Cu(O3F4)2; Be-Cu-F-O-Rb
OSTI Identifier:
1655659
DOI:
https://doi.org/10.17188/1655659

Citation Formats

The Materials Project. Materials Data on Rb2Be2Cu(O3F4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655659.
The Materials Project. Materials Data on Rb2Be2Cu(O3F4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1655659
The Materials Project. 2019. "Materials Data on Rb2Be2Cu(O3F4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1655659. https://www.osti.gov/servlets/purl/1655659. Pub date:Fri Mar 29 00:00:00 EDT 2019
@article{osti_1655659,
title = {Materials Data on Rb2Be2Cu(O3F4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2Be2Cu(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (3.15 Å) and one longer (3.17 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.79–3.01 Å. Be is bonded in a tetrahedral geometry to four F atoms. There are a spread of Be–F bond distances ranging from 1.52–1.62 Å. Cu is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.22 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rb and one Cu atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one Be atom. In the second F site, F is bonded in a distorted single-bond geometry to one Rb and one Be atom. In the third F site, F is bonded in a single-bond geometry to two equivalent Rb and one Be atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Rb and one Be atom.},
doi = {10.17188/1655659},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {3}
}