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Title: Materials Data on Mn2Si(H2O3)2 by Materials Project

Abstract

Mn2Si(H2O3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mn–O bond distances ranging from 2.15–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 2.14–2.41 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is two shorter (1.63 Å) and two longer (1.69 Å) Si–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. Themore » H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mn2+, one Si4+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-743571
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; Mn2Si(H2O3)2; H-Mn-O-Si
OSTI Identifier:
1288001
DOI:
https://doi.org/10.17188/1288001

Citation Formats

The Materials Project. Materials Data on Mn2Si(H2O3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288001.
The Materials Project. Materials Data on Mn2Si(H2O3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1288001
The Materials Project. 2020. "Materials Data on Mn2Si(H2O3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1288001. https://www.osti.gov/servlets/purl/1288001. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1288001,
title = {Materials Data on Mn2Si(H2O3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2Si(H2O3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mn–O bond distances ranging from 2.15–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 2.14–2.41 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is two shorter (1.63 Å) and two longer (1.69 Å) Si–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mn2+, one Si4+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom.},
doi = {10.17188/1288001},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}