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Title: Materials Data on Rb2MnV2(ClO3)2 by Materials Project

Abstract

Rb2V2Mn(O3Cl)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.54 Å. There are a spread of Rb–Cl bond distances ranging from 3.41–3.64 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnCl4O2 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of V–O bond distances ranging from 1.65–1.82 Å. Mn2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted MnCl4O2 octahedra that share corners with four equivalent MnCl4O2 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both Mn–O bond lengths are 2.05 Å. There are a spread of Mn–Cl bond distances ranging from 2.58–2.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and onemore » V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent V5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms.« less

Publication Date:
Other Number(s):
mp-1219796
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; Rb2MnV2(ClO3)2; Cl-Mn-O-Rb-V
OSTI Identifier:
1694815
DOI:
https://doi.org/10.17188/1694815

Citation Formats

The Materials Project. Materials Data on Rb2MnV2(ClO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694815.
The Materials Project. Materials Data on Rb2MnV2(ClO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1694815
The Materials Project. 2020. "Materials Data on Rb2MnV2(ClO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1694815. https://www.osti.gov/servlets/purl/1694815. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1694815,
title = {Materials Data on Rb2MnV2(ClO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2V2Mn(O3Cl)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.54 Å. There are a spread of Rb–Cl bond distances ranging from 3.41–3.64 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnCl4O2 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of V–O bond distances ranging from 1.65–1.82 Å. Mn2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted MnCl4O2 octahedra that share corners with four equivalent MnCl4O2 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both Mn–O bond lengths are 2.05 Å. There are a spread of Mn–Cl bond distances ranging from 2.58–2.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent V5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms.},
doi = {10.17188/1694815},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}