Materials Data on Na4Cd3H2(C2O7)2 by Materials Project

Abstract

Na4Cd3H2(C2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.64 Å. There are a spread of Na–O bond distances ranging from 2.32–2.59 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Cd–O bond distances ranging from 2.24–2.42 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Cd–O bond distances ranging from 2.27–2.48 Å. There are two inequivalent C4+ sites. In the first 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. In the second 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 1.28–1.35 Å. H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cd2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Cd2+, and one C4+ atom.