Materials Data on Na6Al4Fe(Si4O13)2 by Materials Project

Dataset · Tue May 09 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1207983· OSTI ID:1207983

Na6FeAl4(Si4O13)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.02 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.94–2.35 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.90–2.75 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.80 Å) and one longer (2.39 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.97–2.29 Å. In the sixth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.10 Å. Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.13 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.88–2.25 Å. In the second Al3+ site, Al3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.45–1.94 Å. In the third Al3+ site, Al3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.57–2.13 Å. In the fourth 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 1.60–2.45 Å. There are eight 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 1.47–2.32 Å. In the second 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 1.24–2.45 Å. In the third Si4+ site, Si4+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.46–2.03 Å. In the fourth 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 1.16–2.06 Å. In the fifth 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 1.39–2.45 Å. In the sixth 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 1.16–2.02 Å. In the seventh 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 1.24–2.44 Å. In the eighth 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 1.75–2.03 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Fe2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe2+ 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: 1207983
• Report Number(s): mp-42298
• Country of Publication: United States
• Language: English

Related Subjects

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