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Title: Materials Data on Mn2S3(NO6)2 by Materials Project

Abstract

Mn2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Mn2(SO4)3 framework. In the Mn2(SO4)3 framework, there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Mn–O bond lengths. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.11 Å) Mn–O bond lengths. S+0.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one S+0.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one S+0.67+ atom. In the third O2- site, O2-more » is bonded in a linear geometry to one Mn7+ and one S+0.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one S+0.67+ atom.« less

Publication Date:
Other Number(s):
mp-1211110
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; Mn2S3(NO6)2; Mn-N-O-S
OSTI Identifier:
1757865
DOI:
https://doi.org/10.17188/1757865

Citation Formats

The Materials Project. Materials Data on Mn2S3(NO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757865.
The Materials Project. Materials Data on Mn2S3(NO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1757865
The Materials Project. 2020. "Materials Data on Mn2S3(NO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1757865. https://www.osti.gov/servlets/purl/1757865. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757865,
title = {Materials Data on Mn2S3(NO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Mn2(SO4)3 framework. In the Mn2(SO4)3 framework, there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Mn–O bond lengths. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.11 Å) Mn–O bond lengths. S+0.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one S+0.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one S+0.67+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mn7+ and one S+0.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one S+0.67+ atom.},
doi = {10.17188/1757865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}