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Title: Materials Data on Rb8C4O7 by Materials Project

Abstract

Rb8C3O7C crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one methane molecule and one Rb8C3O7 framework. In the Rb8C3O7 framework, there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted water-like geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.66 Å. In the third Rb1+ site, Rb1+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.71 Å) and one longer (2.81 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.51–3.37 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.58–3.10 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å.more » In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Rb1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one C+1.50+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-676534
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; Rb8C4O7; C-O-Rb
OSTI Identifier:
1283085
DOI:
https://doi.org/10.17188/1283085

Citation Formats

The Materials Project. Materials Data on Rb8C4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283085.
The Materials Project. Materials Data on Rb8C4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1283085
The Materials Project. 2020. "Materials Data on Rb8C4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1283085. https://www.osti.gov/servlets/purl/1283085. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283085,
title = {Materials Data on Rb8C4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb8C3O7C crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one methane molecule and one Rb8C3O7 framework. In the Rb8C3O7 framework, there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted water-like geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.66 Å. In the third Rb1+ site, Rb1+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.71 Å) and one longer (2.81 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.51–3.37 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.58–3.10 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Rb1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one C+1.50+ atom.},
doi = {10.17188/1283085},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}