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Title: Materials Data on Cs2ZrMn(MoO4)4 by Materials Project

Abstract

Cs2MnZr(MoO4)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six MoO4 tetrahedra, a faceface with one ZrO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of Cs–O bond distances ranging from 3.31–3.50 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. There are two shorter (2.08 Å) and four longer (2.12 Å) Zr–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent ZrO6 octahedra, and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with three equivalent CsO12 cuboctahedra.more » The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. There are four shorter (2.16 Å) and two longer (2.18 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1226199
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; Cs2ZrMn(MoO4)4; Cs-Mn-Mo-O-Zr
OSTI Identifier:
1708184
DOI:
https://doi.org/10.17188/1708184

Citation Formats

The Materials Project. Materials Data on Cs2ZrMn(MoO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708184.
The Materials Project. Materials Data on Cs2ZrMn(MoO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1708184
The Materials Project. 2020. "Materials Data on Cs2ZrMn(MoO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1708184. https://www.osti.gov/servlets/purl/1708184. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1708184,
title = {Materials Data on Cs2ZrMn(MoO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2MnZr(MoO4)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six MoO4 tetrahedra, a faceface with one ZrO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of Cs–O bond distances ranging from 3.31–3.50 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. There are two shorter (2.08 Å) and four longer (2.12 Å) Zr–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent ZrO6 octahedra, and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. There are four shorter (2.16 Å) and two longer (2.18 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom.},
doi = {10.17188/1708184},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}