Materials Data on NaCrH12(SO4)2 by Materials Project

Abstract

NaCrH12(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent H1+ and six equivalent O2- atoms to form distorted NaH6O6 cuboctahedra that share edges with six equivalent CrH6O6 cuboctahedra and faces with two equivalent SO4 tetrahedra. All Na–H bond lengths are 2.73 Å. All Na–O bond lengths are 2.83 Å. Cr3+ is bonded to six equivalent H1+ and six equivalent O2- atoms to form distorted CrH6O6 cuboctahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent NaH6O6 cuboctahedra. All Cr–H bond lengths are 2.49 Å. All Cr–O bond lengths are 2.81 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+, one Cr3+, and one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. S is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrH6O6 cuboctahedra and a faceface with one NaH6O6 cuboctahedra. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+, one Cr3+, and one S atom.