Materials Data on Na3AlS3 by Materials Project
Na3AlS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.83–3.52 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.77–3.08 Å. In the third Na1+ site, Na1+ is bonded to five S2- atoms to form NaS5 trigonal bipyramids that share corners with five AlS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, an edgeedge with one NaS6 octahedra, and an edgeedge with one AlS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.79–3.16 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.77–3.25 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.80–3.47 Å. In the sixth Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with four AlS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with two AlS4 tetrahedra, and an edgeedge with one NaS5 trigonal bipyramid. There are a spread of Na–S bond distances ranging from 2.83–3.34 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent NaS5 trigonal bipyramids, an edgeedge with one NaS6 octahedra, an edgeedge with one AlS4 tetrahedra, and an edgeedge with one NaS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Al–S bond distances ranging from 2.23–2.32 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with three equivalent NaS5 trigonal bipyramids, an edgeedge with one NaS6 octahedra, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of Al–S bond distances ranging from 2.22–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Al3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to seven Na1+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Al3+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1271527
- Report Number(s):
- mp-560538
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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