Materials Data on Na3FeH10C6O17 by Materials Project

Abstract

Na3FeH8(C3O8)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one Na3FeH8(C3O8)2 framework. In the Na3FeH8(C3O8)2 framework, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.51 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one FeO6 octahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Na–O bond distances ranging from 2.40–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one FeO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Na–O bond distances ranging from 2.32–2.65 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. There are six inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.