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Title: Materials Data on Mn7SbAsO12 by Materials Project

Abstract

Mn7SbAsO12 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with seven MnO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are three shorter (2.07 Å) and one longer (2.16 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 2.20–2.30 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.33 Å. In the fourth Mn2+ site, Mn2+ is bonded tomore » six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent AsO4 tetrahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.20 Å) and two longer (2.34 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.02 Å) and four longer (2.03 Å) Sb–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with eight MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Sb5+ atom. In the second O2- site, O2- is bonded to five Mn2+ atoms to form a mixture of corner and edge-sharing OMn5 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Sb5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-699691
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; Mn7SbAsO12; As-Mn-O-Sb
OSTI Identifier:
1285558
DOI:
https://doi.org/10.17188/1285558

Citation Formats

The Materials Project. Materials Data on Mn7SbAsO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285558.
The Materials Project. Materials Data on Mn7SbAsO12 by Materials Project. United States. doi:https://doi.org/10.17188/1285558
The Materials Project. 2020. "Materials Data on Mn7SbAsO12 by Materials Project". United States. doi:https://doi.org/10.17188/1285558. https://www.osti.gov/servlets/purl/1285558. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285558,
title = {Materials Data on Mn7SbAsO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn7SbAsO12 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with seven MnO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are three shorter (2.07 Å) and one longer (2.16 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 2.20–2.30 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.33 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent AsO4 tetrahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.20 Å) and two longer (2.34 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.02 Å) and four longer (2.03 Å) Sb–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with eight MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Sb5+ atom. In the second O2- site, O2- is bonded to five Mn2+ atoms to form a mixture of corner and edge-sharing OMn5 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Sb5+ atom.},
doi = {10.17188/1285558},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}