Materials Data on Na3CaAl3Si3SO16 by Materials Project
Abstract
Na3CaAl3Si3SO16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.35 Å) and two longer (2.36 Å) Na–O bond lengths. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.59 Å) Ca–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.51 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1173736
- 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; Na3CaAl3Si3SO16; Al-Ca-Na-O-S-Si
- OSTI Identifier:
- 1677087
- DOI:
- https://doi.org/10.17188/1677087
Citation Formats
The Materials Project. Materials Data on Na3CaAl3Si3SO16 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1677087.
The Materials Project. Materials Data on Na3CaAl3Si3SO16 by Materials Project. United States. doi:https://doi.org/10.17188/1677087
The Materials Project. 2020.
"Materials Data on Na3CaAl3Si3SO16 by Materials Project". United States. doi:https://doi.org/10.17188/1677087. https://www.osti.gov/servlets/purl/1677087. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1677087,
title = {Materials Data on Na3CaAl3Si3SO16 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3CaAl3Si3SO16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.35 Å) and two longer (2.36 Å) Na–O bond lengths. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.59 Å) Ca–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.51 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom.},
doi = {10.17188/1677087},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}