U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na4BeAlSi4ClO12 by Materials Project
Abstract
Na4BeAlSi4O12Cl is Chalcostibite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. The Na–Cl bond length is 2.73 Å. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Be–O bond lengths are 1.64 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the third O2- site,more »
- Publication Date:
- Other Number(s):
- mp-23151
- 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-Be-Cl-Na-O-Si; Na4BeAlSi4ClO12; crystal structure
- OSTI Identifier:
- 1199271
- DOI:
- https://doi.org/10.17188/1199271
Citation Formats
Materials Data on Na4BeAlSi4ClO12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199271.
Materials Data on Na4BeAlSi4ClO12 by Materials Project. United States. doi:https://doi.org/10.17188/1199271
2020.
"Materials Data on Na4BeAlSi4ClO12 by Materials Project". United States. doi:https://doi.org/10.17188/1199271. https://www.osti.gov/servlets/purl/1199271. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199271,
title = {Materials Data on Na4BeAlSi4ClO12 by Materials Project},
abstractNote = {Na4BeAlSi4O12Cl is Chalcostibite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. The Na–Cl bond length is 2.73 Å. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Be–O bond lengths are 1.64 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. Cl1- is bonded in a tetrahedral geometry to four equivalent Na1+ atoms.},
doi = {10.17188/1199271},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}