Materials Data on NaY(C2O5)2 by Materials Project

Abstract

NaY(C2O5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.75 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 1.89–2.69 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ 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. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.18 Å. In the third C4+ site, C4+ 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. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Y3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom.