Materials Data on FePH5CO8 by Materials Project

Abstract

(FeP(HO2)3)2(CHO2)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four formic acid molecules; four hydrogen molecules; and one FeP(HO2)3 sheet oriented in the (1, 0, 0) direction. In the FeP(HO2)3 sheet, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.20 Å. P5+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.88 Å. There are three 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 0.97 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one P5+, and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one P5+, and one H1+ atom.