U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn3(AsO7)2 by Materials Project
Abstract
Mn3(AsO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two AsO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.60–2.08 Å. In the second Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the third Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.01 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1189523
- 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; Mn3(AsO7)2; As-Mn-O
- OSTI Identifier:
- 1679727
- DOI:
- https://doi.org/10.17188/1679727
Citation Formats
The Materials Project. Materials Data on Mn3(AsO7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1679727.
The Materials Project. Materials Data on Mn3(AsO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1679727
The Materials Project. 2020.
"Materials Data on Mn3(AsO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1679727. https://www.osti.gov/servlets/purl/1679727. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1679727,
title = {Materials Data on Mn3(AsO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3(AsO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two AsO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.60–2.08 Å. In the second Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the third Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.01 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two Mn6+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Mn6+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom.},
doi = {10.17188/1679727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}