U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2Mn2(SO4)3 by Materials Project
Abstract
K2Mn2(SO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.79 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.17 Å. There are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.77–1.85 Å. In the second Mn7+ site, Mn7+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.23 Å. There are three inequivalent S+2.67+ sites. In the first S+2.67+ site, S+2.67+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.51 Å. In the second S+2.67+ site, S+2.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–2.00 Å. In the third S+2.67+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1182679
- 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; K2Mn2(SO4)3; K-Mn-O-S
- OSTI Identifier:
- 1673006
- DOI:
- https://doi.org/10.17188/1673006
Citation Formats
The Materials Project. Materials Data on K2Mn2(SO4)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1673006.
The Materials Project. Materials Data on K2Mn2(SO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1673006
The Materials Project. 2019.
"Materials Data on K2Mn2(SO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1673006. https://www.osti.gov/servlets/purl/1673006. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1673006,
title = {Materials Data on K2Mn2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Mn2(SO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.79 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.17 Å. There are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.77–1.85 Å. In the second Mn7+ site, Mn7+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.23 Å. There are three inequivalent S+2.67+ sites. In the first S+2.67+ site, S+2.67+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.51 Å. In the second S+2.67+ site, S+2.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–2.00 Å. In the third S+2.67+ site, S+2.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Mn7+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S+2.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one S+2.67+, and one O2- atom. The O–O bond length is 1.29 Å. In the fourth O2- site, O2- is bonded in a linear geometry to two Mn7+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S+2.67+ and one O2- atom. The O–O bond length is 1.46 Å. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one S+2.67+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mn7+, and one S+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mn7+, and one O2- atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Mn7+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+2.67+ atom.},
doi = {10.17188/1673006},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}