U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaMn(SiO3)2 by Materials Project
Abstract
CaMnSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.86 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.26 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mn2+, and one Si4+ atom.
- Publication Date:
- Other Number(s):
- mp-19446
- 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; Ca-Mn-O-Si; CaMn(SiO3)2; crystal structure
- OSTI Identifier:
- 1194458
- DOI:
- https://doi.org/10.17188/1194458
Citation Formats
Materials Data on CaMn(SiO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1194458.
Materials Data on CaMn(SiO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1194458
2020.
"Materials Data on CaMn(SiO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1194458. https://www.osti.gov/servlets/purl/1194458. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1194458,
title = {Materials Data on CaMn(SiO3)2 by Materials Project},
abstractNote = {CaMnSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.86 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.26 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mn2+, and one Si4+ atom.},
doi = {10.17188/1194458},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}