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

Title: Materials Data on Mn7Zn4Si2(AsO12)2 by Materials Project

Abstract

Mn7Zn4Si2(AsO12)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.93 Å) and two longer (2.31 Å) Mn–O bond lengths. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the third Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AsO4 tetrahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.37 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five MnO6 octahedra, a cornercorner with one AsO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tiltmore » angles range from 56–65°. There are a spread of Zn–O bond distances ranging from 1.92–2.07 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with seven MnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of As–O bond distances ranging from 1.72–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mn+3.14+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.14+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mn+3.14+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.14+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+3.14+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn+3.14+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mn+3.14+, one Zn2+, and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196244
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; Mn7Zn4Si2(AsO12)2; As-Mn-O-Si-Zn
OSTI Identifier:
1731419
DOI:
https://doi.org/10.17188/1731419

Citation Formats

The Materials Project. Materials Data on Mn7Zn4Si2(AsO12)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1731419.
The Materials Project. Materials Data on Mn7Zn4Si2(AsO12)2 by Materials Project. United States. doi:https://doi.org/10.17188/1731419
The Materials Project. 2019. "Materials Data on Mn7Zn4Si2(AsO12)2 by Materials Project". United States. doi:https://doi.org/10.17188/1731419. https://www.osti.gov/servlets/purl/1731419. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1731419,
title = {Materials Data on Mn7Zn4Si2(AsO12)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn7Zn4Si2(AsO12)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.93 Å) and two longer (2.31 Å) Mn–O bond lengths. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the third Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AsO4 tetrahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.37 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five MnO6 octahedra, a cornercorner with one AsO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Zn–O bond distances ranging from 1.92–2.07 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with seven MnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of As–O bond distances ranging from 1.72–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mn+3.14+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.14+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mn+3.14+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.14+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+3.14+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn+3.14+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mn+3.14+, one Zn2+, and one Si4+ atom.},
doi = {10.17188/1731419},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}