U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn5(AsO5)4 by Materials Project
Abstract
Mn5(AsO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn4+ site, Mn4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.64–2.22 Å. In the third Mn4+ site, Mn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.57 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 two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of As–O bond distances ranging from 1.65–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of As–O bond distances ranging frommore »
- Publication Date:
- Other Number(s):
- mp-1198289
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Mn-O; Mn5(AsO5)4; crystal structure
- OSTI Identifier:
- 1759441
- DOI:
- https://doi.org/10.17188/1759441
Citation Formats
Materials Data on Mn5(AsO5)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1759441.
Materials Data on Mn5(AsO5)4 by Materials Project. United States. doi:https://doi.org/10.17188/1759441
2020.
"Materials Data on Mn5(AsO5)4 by Materials Project". United States. doi:https://doi.org/10.17188/1759441. https://www.osti.gov/servlets/purl/1759441. Pub date:Thu Sep 03 04:00:00 UTC 2020
@article{osti_1759441,
title = {Materials Data on Mn5(AsO5)4 by Materials Project},
abstractNote = {Mn5(AsO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn4+ site, Mn4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.64–2.22 Å. In the third Mn4+ site, Mn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.57 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 two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of As–O bond distances ranging from 1.65–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Mn4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn4+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one As5+ atom.},
doi = {10.17188/1759441},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Sep 03 04:00:00 UTC 2020},
month = {Thu Sep 03 04:00:00 UTC 2020}
}