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DOE OSTI2020

Materials Data on Cd(NO3)2 by Materials Project

Cd(NO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.35–2.43 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5(NO8)2 by Materials Project

Cd5(NO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Cd5(NO8)2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.04 Å) and four longer (2.57 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.56 Å. In the third Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra and a cornercorner with one OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cd–O bond distances ranging from 2.28–2.67 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.30 Å) N–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to three Cd and one O atom to form OCd3O tetrahedra that share a cornercorner with one CdO6 octahedra and an edgeedge with one OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 58°. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 4-coordinate geometry to three Cd and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the fourth O site, O is bonded in an L-shaped geometry to one Cd and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(NO3)2 by Materials Project

Cd(NO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four cadmium hydroxide (cd(oh)2) molecules and eight nitrous acid molecules.

36 MATERIALS SCIENCE↗