Materials Data on FeP2CO8 by Materials Project
(Fe2CP4O14)2(CO)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two formaldehyde molecules; one water water molecule; and one Fe2CP4O14 sheet oriented in the (0, 1, 0) direction. In the Fe2CP4O14 sheet, there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.24 Å. In the second Fe2+ site, Fe2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.24 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.46–1.53 Å. In the second P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.49 Å) and one longer (1.52 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.54 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 2.41 Å. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one O2- atom.