U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaMn2(H2O3)4 by Materials Project
Abstract
CaMn2(H2O3)4 crystallizes in the orthorhombic Pccn space group. The structure is one-dimensional and consists of two CaMn2(H2O3)4 ribbons oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.50 Å. Mn7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.60–1.64 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Mn7+ atom. In the second O2- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1205048
- 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; CaMn2(H2O3)4; Ca-H-Mn-O
- OSTI Identifier:
- 1686991
- DOI:
- https://doi.org/10.17188/1686991
Citation Formats
The Materials Project. Materials Data on CaMn2(H2O3)4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1686991.
The Materials Project. Materials Data on CaMn2(H2O3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1686991
The Materials Project. 2019.
"Materials Data on CaMn2(H2O3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1686991. https://www.osti.gov/servlets/purl/1686991. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1686991,
title = {Materials Data on CaMn2(H2O3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMn2(H2O3)4 crystallizes in the orthorhombic Pccn space group. The structure is one-dimensional and consists of two CaMn2(H2O3)4 ribbons oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.50 Å. Mn7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.60–1.64 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.},
doi = {10.17188/1686991},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}