Materials Data on KYH4C4O9 by Materials Project

Abstract

KYC4H4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.09 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.45 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one C+2.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Y3+, and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one C+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one C+2.50+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom.