Materials Data on NaAlSi3O8 by Materials Project

Dataset · Wed Oct 23 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1287421· OSTI ID:1287421

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: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1287421
• Report Number(s): mp-721988
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Na-O-Si
NaAlSi3O8
crystal structure