Materials Data on Cd3H28C12(N15O)2 by Materials Project

Abstract

Cd3C12H28(N15O)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in an octahedral geometry to six N+2.60- atoms. There are a spread of Cd–N bond distances ranging from 2.35–2.51 Å. In the second Cd2+ site, Cd2+ is bonded in a trigonal bipyramidal geometry to three N+2.60- and two equivalent O2- atoms. There are one shorter (2.30 Å) and two longer (2.43 Å) Cd–N bond lengths. Both Cd–O bond lengths are 2.27 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.34–1.39 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.33–1.41 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.33–1.39 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.34–1.39 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.34–1.37 Å. There are sixteen inequivalent N+2.60- sites. In the first N+2.60- site, N+2.60- is bonded in a distorted single-bond geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.41 Å. In the second N+2.60- site, N+2.60- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+2.60- site, N+2.60- is bonded in a water-like geometry to two C4+ atoms. In the fourth N+2.60- site, N+2.60- is bonded in a distorted single-bond geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.40 Å. In the fifth N+2.60- site, N+2.60- is bonded in a 1-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.41 Å. In the sixth N+2.60- site, N+2.60- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the seventh N+2.60- site, N+2.60- is bonded in a distorted single-bond geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.39 Å. In the eighth N+2.60- site, N+2.60- is bonded in a distorted single-bond geometry to one Cd2+, one C4+, and one N+2.60- atom. In the ninth N+2.60- site, N+2.60- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the tenth N+2.60- site, N+2.60- is bonded in a water-like geometry to two C4+ atoms. In the eleventh N+2.60- site, N+2.60- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the twelfth N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the thirteenth N+2.60- site, N+2.60- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourteenth N+2.60- site, N+2.60- is bonded in a water-like geometry to two equivalent C4+ atoms. In the fifteenth N+2.60- site, N+2.60- is bonded in a distorted trigonal planar geometry to one Cd2+ and two equivalent C4+ atoms. In the sixteenth N+2.60- site, N+2.60- is bonded in a distorted single-bond geometry to one Cd2+, one C4+, and one N+2.60- atom. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms.