Materials Data on Na3FeC6O17 by Materials Project

Abstract

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 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.56 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.96 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.90 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.09 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 (1.25 Å) and one longer (1.28 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 (1.25 Å) and one longer (1.28 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 (1.24 Å) and one longer (1.30 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 (1.23 Å) and one longer (1.30 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 (1.24 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 (1.25 Å) and one longer (1.27 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na, 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 distorted single-bond 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 an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a water-like geometry to two Na atoms. 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 1.30 Å. In the ninth O site, O is bonded in a linear geometry to one Na and one O atom. The O–O bond length is 1.28 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 1-coordinate geometry to two Na and one C atom. In the fourteenth O site, O is bonded in a 2-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 bent 120 degrees geometry to 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.