Materials Data on LiAlSiH2O5 by Materials Project
Abstract
LiAlSiH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.58 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-655048
- 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; LiAlSiH2O5; Al-H-Li-O-Si
- OSTI Identifier:
- 1281296
- DOI:
- https://doi.org/10.17188/1281296
Citation Formats
The Materials Project. Materials Data on LiAlSiH2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281296.
The Materials Project. Materials Data on LiAlSiH2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1281296
The Materials Project. 2020.
"Materials Data on LiAlSiH2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1281296. https://www.osti.gov/servlets/purl/1281296. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281296,
title = {Materials Data on LiAlSiH2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiAlSiH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.58 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted OLi2H2 tetrahedra that share corners with two equivalent OLi2H2 tetrahedra and corners with three equivalent OLiAlSiH trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, one Al3+, one Si4+, and one H1+ atom to form distorted corner-sharing OLiAlSiH trigonal pyramids. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one Si4+ atom.},
doi = {10.17188/1281296},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}