Materials Data on Na6O by Materials Project

Abstract

Na6O crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded in a single-bond geometry to two equivalent Na and one O atom. Both Na–Na bond lengths are 3.76 Å. The Na–O bond length is 2.19 Å. In the second Na site, Na is bonded in a single-bond geometry to two Na and one O atom. There are one shorter (3.64 Å) and one longer (3.67 Å) Na–Na bond lengths. The Na–O bond length is 2.26 Å. In the third Na site, Na is bonded in a bent 150 degrees geometry to two equivalent Na and two equivalent O atoms. Both Na–Na bond lengths are 3.78 Å. Both Na–O bond lengths are 2.26 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight Na atoms. There are two shorter (3.58 Å) and two longer (3.69 Å) Na–Na bond lengths. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight Na atoms. There are two shorter (3.32 Å) and two longer (3.45 Å) Na–Na bond lengths. In the sixth Na site, Na is bonded in a single-bond geometry to three Na and one O atom. The Na–Na bond length is 3.71 Å. The Na–O bond length is 2.24 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight Na atoms. In the eighth Na site, Na is bonded in a single-bond geometry to one O atom. The Na–O bond length is 2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded to five Na atoms to form distorted corner-sharing ONa5 square pyramids. In the second O site, O is bonded in a distorted trigonal bipyramidal geometry to five Na atoms.