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Title: Materials Data on SrMn(SeO3)2 by Materials Project

Abstract

SrMn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.11 Å. Mn2+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mn–O bond distances ranging from 2.14–2.49 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Mn2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+, one Mn2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry tomore » two equivalent Sr2+, one Mn2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Mn2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, one Mn2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded to three equivalent Sr2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-565341
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; SrMn(SeO3)2; Mn-O-Se-Sr
OSTI Identifier:
1272474
DOI:
https://doi.org/10.17188/1272474

Citation Formats

The Materials Project. Materials Data on SrMn(SeO3)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1272474.
The Materials Project. Materials Data on SrMn(SeO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1272474
The Materials Project. 2017. "Materials Data on SrMn(SeO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1272474. https://www.osti.gov/servlets/purl/1272474. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1272474,
title = {Materials Data on SrMn(SeO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrMn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.11 Å. Mn2+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mn–O bond distances ranging from 2.14–2.49 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Mn2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+, one Mn2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mn2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Mn2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, one Mn2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded to three equivalent Sr2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra.},
doi = {10.17188/1272474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}