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Title: Materials Data on Cs3Mn3V4O16 by Materials Project

Abstract

Cs3V4Mn3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.64 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.54 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to formmore » MnO6 octahedra that share corners with four VO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four VO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one V5+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one V5+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one V5+, and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one V5+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three Mn3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-648179
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; Cs3Mn3V4O16; Cs-Mn-O-V
OSTI Identifier:
1280806
DOI:
10.17188/1280806

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs3Mn3V4O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280806.
Persson, Kristin, & Project, Materials. Materials Data on Cs3Mn3V4O16 by Materials Project. United States. doi:10.17188/1280806.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs3Mn3V4O16 by Materials Project". United States. doi:10.17188/1280806. https://www.osti.gov/servlets/purl/1280806. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1280806,
title = {Materials Data on Cs3Mn3V4O16 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs3V4Mn3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.64 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.54 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four VO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four VO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one V5+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one V5+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one V5+, and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one V5+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three Mn3+ atoms.},
doi = {10.17188/1280806},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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