Materials Data on Na3FeC6O17 by Materials Project

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

DOI:https://doi.org/10.17188/1733476· OSTI ID:1733476

Na3FeC6O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.56 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.79 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.77 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.97 Å. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. There are six inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one C atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.31 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.29 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Na and one C atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Na, one Fe, and one C atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one C atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Na and one C 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: 1733476
• Report Number(s): mp-1182787
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Fe-Na-O
Na3FeC6O17
crystal structure