Materials Data on NaAlSi3O8 by Materials Project
NaAlSi3O8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two NaAlSi3O8 ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.89–2.71 Å. Al3+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.97 Å) and one longer (1.64 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.15–2.26 Å. In the third Si4+ site, Si4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.18–1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom.
- 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:
- 1287421
- Report Number(s):
- mp-721988
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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