Materials Data on K3FeH3(CO2)6 by Materials Project

Abstract

K3FeH3(CO2)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (2.70 Å) and one longer (3.00 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.65–3.22 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.79 Å) and one longer (3.07 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.03 Å. Fe2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. There are six inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ 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 C+2.67+ site, C+2.67+ 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 third C+2.67+ site, C+2.67+ 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 C+2.67+ site, C+2.67+ 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 fifth C+2.67+ site, C+2.67+ 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 C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted L-shaped geometry to two K1+ atoms. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ atom. In the third H1+ site, H1+ is bonded in a 2-coordinate geometry to one K1+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Fe2+, and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe2+, and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe2+, and one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Fe2+, and one C+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+2.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C+2.67+ atom.