Materials Data on Mn5(SeO3)8 by Materials Project
Abstract
Mn5(SeO3)8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two Mn5(SeO3)8 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Mn+6.40+ sites. In the first Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Mn–O bond distances ranging from 1.89–2.42 Å. In the second Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.40 Å. In the third Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the fourth Mn+6.40+ site, Mn+6.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.32 Å. In the fifth Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-776755
- 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; Mn5(SeO3)8; Mn-O-Se
- OSTI Identifier:
- 1304425
- DOI:
- https://doi.org/10.17188/1304425
Citation Formats
The Materials Project. Materials Data on Mn5(SeO3)8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1304425.
The Materials Project. Materials Data on Mn5(SeO3)8 by Materials Project. United States. doi:https://doi.org/10.17188/1304425
The Materials Project. 2020.
"Materials Data on Mn5(SeO3)8 by Materials Project". United States. doi:https://doi.org/10.17188/1304425. https://www.osti.gov/servlets/purl/1304425. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1304425,
title = {Materials Data on Mn5(SeO3)8 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn5(SeO3)8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two Mn5(SeO3)8 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Mn+6.40+ sites. In the first Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Mn–O bond distances ranging from 1.89–2.42 Å. In the second Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.40 Å. In the third Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the fourth Mn+6.40+ site, Mn+6.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.32 Å. In the fifth Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are eight inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.81 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. In the third Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.86 Å. In the fourth Se2+ site, Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.81 Å. In the fifth Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.87 Å. In the sixth Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.89 Å. In the seventh Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.82 Å. In the eighth Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+6.40+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+6.40+ and one Se2+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Mn+6.40+ and one Se2+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn+6.40+ and one Se2+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+6.40+ and one Se2+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to one Mn+6.40+ and one Se2+ atom.},
doi = {10.17188/1304425},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}