U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2Al2Si6Sn(H3O11)2 by Materials Project
Abstract
Ca2Al2SnSi6(H3O11)2 crystallizes in the monoclinic P2_1/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 2.42–2.67 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.11 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1198749
- 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; Ca2Al2Si6Sn(H3O11)2; Al-Ca-H-O-Si-Sn
- OSTI Identifier:
- 1695811
- DOI:
- https://doi.org/10.17188/1695811
Citation Formats
The Materials Project. Materials Data on Ca2Al2Si6Sn(H3O11)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1695811.
The Materials Project. Materials Data on Ca2Al2Si6Sn(H3O11)2 by Materials Project. United States. doi:https://doi.org/10.17188/1695811
The Materials Project. 2019.
"Materials Data on Ca2Al2Si6Sn(H3O11)2 by Materials Project". United States. doi:https://doi.org/10.17188/1695811. https://www.osti.gov/servlets/purl/1695811. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1695811,
title = {Materials Data on Ca2Al2Si6Sn(H3O11)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Al2SnSi6(H3O11)2 crystallizes in the monoclinic P2_1/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 2.42–2.67 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.11 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are three 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 0.99 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 0.97 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Sn4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Sn4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms.},
doi = {10.17188/1695811},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}