U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg2Al2SiH4O9 by Materials Project
Abstract
Mg2Al2SiH4O9 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Mg2Al2SiH4O9 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.18 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two MgO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Al–O bond lengths are 1.76 Å. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1222973
- 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; Mg2Al2SiH4O9; Al-H-Mg-O-Si
- OSTI Identifier:
- 1709761
- DOI:
- https://doi.org/10.17188/1709761
Citation Formats
The Materials Project. Materials Data on Mg2Al2SiH4O9 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1709761.
The Materials Project. Materials Data on Mg2Al2SiH4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1709761
The Materials Project. 2019.
"Materials Data on Mg2Al2SiH4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1709761. https://www.osti.gov/servlets/purl/1709761. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1709761,
title = {Materials Data on Mg2Al2SiH4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2Al2SiH4O9 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Mg2Al2SiH4O9 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.18 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two MgO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Al–O bond lengths are 1.76 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two MgO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is three shorter (1.64 Å) and one longer (1.67 Å) Si–O bond length. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Mg2+, one Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mg2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one H1+ atom.},
doi = {10.17188/1709761},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}