Materials Data on YH2(CO3)2 by Materials Project

Abstract

YH2(CO3)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.48 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are two 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 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one C+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two equivalent H1+ atoms.