U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaAl2Si2(H2O5)2 by Materials Project
Abstract
CaAl2Si2(H2O5)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four AlO6 octahedra and corners with six SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Ca–O bond distances ranging from 2.37–2.51 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Al–O bond distances ranging from 1.90–2.02 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share cornersmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-24603
- 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; CaAl2Si2(H2O5)2; Al-Ca-H-O-Si
- OSTI Identifier:
- 1200160
- DOI:
- https://doi.org/10.17188/1200160
Citation Formats
The Materials Project. Materials Data on CaAl2Si2(H2O5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200160.
The Materials Project. Materials Data on CaAl2Si2(H2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200160
The Materials Project. 2020.
"Materials Data on CaAl2Si2(H2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200160. https://www.osti.gov/servlets/purl/1200160. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1200160,
title = {Materials Data on CaAl2Si2(H2O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAl2Si2(H2O5)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four AlO6 octahedra and corners with six SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Ca–O bond distances ranging from 2.37–2.51 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Al–O bond distances ranging from 1.90–2.02 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with four AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with four AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Al3+ and two H1+ atoms to form distorted corner-sharing OAl2H2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar 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 Al3+, and one Si4+ atom.},
doi = {10.17188/1200160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}