Materials Data on Na6Al4Fe(Si4O13)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1207682· OSTI ID:1207682

Na6FeAl4(Si4O13)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.97–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Al3+ and three O2- atoms. The Na–Al bond length is 2.28 Å. There are a spread of Na–O bond distances ranging from 1.98–2.37 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.82–2.58 Å. Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.10 Å) Fe–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 1-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of Al–O bond distances ranging from 1.62–2.15 Å. In the second Al3+ site, Al3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.55–2.46 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.43–2.46 Å. In the second Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.16–2.04 Å. In the third Si4+ site, Si4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.30–2.42 Å. In the fourth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.76–2.08 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and 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: 1207682
• Report Number(s): mp-39647
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Fe-Na-O-Si
Na6Al4Fe(Si4O13)2
crystal structure