Materials Data on YbH12(CN3)3 by Materials Project

YbH12(CN3)3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Yb–N bond lengths are 2.48 Å. In the second Yb3+ site, Yb3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Yb–N bond lengths are 2.45 Å. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.37 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Yb3+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Yb3+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.