U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaAlSiHO5 by Materials Project
Abstract
CaAlSiO4OH is Esseneite-derived structured and crystallizes in the orthorhombic P2_12_12_1 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 2.34–2.54 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.09 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.51 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Al3+, and one H1+ atom. In the third O2- site, O2- is bonded inmore »
- Publication Date:
- Other Number(s):
- mp-24402
- 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; Al-Ca-H-O-Si; CaAlSiHO5; crystal structure
- OSTI Identifier:
- 1200076
- DOI:
- https://doi.org/10.17188/1200076
Citation Formats
Materials Data on CaAlSiHO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200076.
Materials Data on CaAlSiHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1200076
2020.
"Materials Data on CaAlSiHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1200076. https://www.osti.gov/servlets/purl/1200076. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1200076,
title = {Materials Data on CaAlSiHO5 by Materials Project},
abstractNote = {CaAlSiO4OH is Esseneite-derived structured and crystallizes in the orthorhombic P2_12_12_1 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 2.34–2.54 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.09 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.51 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Si4+, and one H1+ atom.},
doi = {10.17188/1200076},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}