Materials Data on YbPH5CO7 by Materials Project

Abstract

YbCPH5O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.83 Å. C2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.42 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a distorted 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 0.97 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Yb2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Yb2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Yb2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two H1+ atoms.