DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on MnZn2Si(HO3)2 by Materials Project

Abstract

MnZn2Si(HO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Mn–O bond distances ranging from 2.18–2.34 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Zn–O bond distances ranging from 1.96–2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with seven ZnO4 tetrahedra.more » The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are two 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 0.98 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mn2+, one Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mn2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Zn2+, and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1181196
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; MnZn2Si(HO3)2; H-Mn-O-Si-Zn
OSTI Identifier:
1738994
DOI:
https://doi.org/10.17188/1738994

Citation Formats

The Materials Project. Materials Data on MnZn2Si(HO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738994.
The Materials Project. Materials Data on MnZn2Si(HO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1738994
The Materials Project. 2020. "Materials Data on MnZn2Si(HO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1738994. https://www.osti.gov/servlets/purl/1738994. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1738994,
title = {Materials Data on MnZn2Si(HO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MnZn2Si(HO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Mn–O bond distances ranging from 2.18–2.34 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Zn–O bond distances ranging from 1.96–2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with seven ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are two 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 0.98 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mn2+, one Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mn2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Zn2+, and one Si4+ atom.},
doi = {10.17188/1738994},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}