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DOE OSTI2020

Materials Data on CsCd(NO2)3 by Materials Project

Cs(NO2)3Cd crystallizes in the cubic Pm-3 space group. The structure is three-dimensional and consists of one cadmium molecule and one Cs(NO2)3 framework. In the Cs(NO2)3 framework, Cs1+ is bonded to twelve equivalent O2- atoms to form edge-sharing CsO12 cuboctahedra. All Cs–O bond lengths are 3.56 Å. N3+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCd(NO2)3 by Materials Project

CsCd(NO2)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.36 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.78 Å) Cd–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Cd2+, and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Cd2+, and one N3+ atom.

36 MATERIALS SCIENCE↗