Materials Data on SmH4(C3O4)2 by Materials Project

Abstract

SmC5H4O7CO crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four formaldehyde molecules and two SmC5H4O7 ribbons oriented in the (0, 0, 1) direction. In each SmC5H4O7 ribbon, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.86 Å. There are five inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the fifth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are four 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 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 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 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one C+1.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C+1.50+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms.