Materials Data on Na3InS3 by Materials Project
Na3InS3 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 trigonal pyramids that share corners with two NaS6 octahedra, corners with four equivalent NaS4 tetrahedra, corners with five equivalent InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, edges with two equivalent NaS4 trigonal pyramids, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Na–S bond distances ranging from 2.78–2.88 Å. In the second Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 tetrahedra that share corners with three NaS6 octahedra, corners with two equivalent NaS4 tetrahedra, corners with three equivalent InS4 tetrahedra, corners with four equivalent NaS4 trigonal pyramids, edges with three NaS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of Na–S bond distances ranging from 2.77–2.86 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four equivalent NaS4 tetrahedra, corners with four equivalent InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, edges with three equivalent NaS6 octahedra, edges with two equivalent NaS4 tetrahedra, edges with two equivalent InS4 tetrahedra, and faces with two equivalent NaS4 trigonal pyramids. There are a spread of Na–S bond distances ranging from 2.84–3.33 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with two equivalent NaS4 tetrahedra, corners with four equivalent InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, edges with five NaS6 octahedra, edges with two equivalent InS4 tetrahedra, and edges with four equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.84–3.40 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four NaS6 octahedra, corners with three equivalent NaS4 tetrahedra, corners with five equivalent NaS4 trigonal pyramids, edges with two NaS6 octahedra, an edgeedge with one NaS4 tetrahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of In–S bond distances ranging from 2.46–2.56 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded to five Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SNa5In pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–59°. In the third S2- site, S2- is bonded to five Na1+ and one In3+ atom to form a mixture of corner and edge-sharing SNa5In octahedra. The corner-sharing octahedral tilt angles are 14°.
- 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:
- 1203722
- Report Number(s):
- mp-29375
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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