DOI: 10.17188/1676442
title: Materials Data on Cd5H18C8Br4(N10O)2 by Materials Project

description: Cd5C8H18Br4(N10O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three N+2.60-, one O2-, and two Br1- atoms to form distorted corner-sharing CdBr2N3O octahedra. The corner-sharing octahedral tilt angles are 95°. There are two shorter (2.32 Å) and one longer (2.61 Å) Cd–N bond lengths. The Cd–O bond length is 2.35 Å. There are one shorter (2.75 Å) and one longer (2.90 Å) Cd–Br bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two N+2.60-, two equivalent O2-, and one Br1- atom. There are one shorter (2.33 Å) and one longer (2.34 Å) Cd–N bond lengths. There are one shorter (2.31 Å) and one longer (2.34 Å) Cd–O bond lengths. The Cd–Br bond length is 2.76 Å. In the third Cd2+ site, Cd2+ is bonded to four N+2.60- and two equivalent Br1- atoms to form corner-sharing CdBr2N4 octahedra. The corner-sharing octahedral tilt angles are 95°. There are two shorter (2.37 Å) and two longer (2.45 Å) Cd–N bond lengths. Both Cd–Br bond lengths are 2.86 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There is one shorter (1.33 Å) and two longer (1.37 Å) C–N bond length. 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 1.34–1.38 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 1.33–1.40 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 1.33–1.38 Å. There are ten inequivalent N+2.60- sites. In the first N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.39 Å. In the second N+2.60- site, N+2.60- is bonded in a distorted trigonal non-coplanar 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 distorted trigonal planar geometry to one Cd2+ and two C4+ atoms. In the fourth N+2.60- site, N+2.60- is bonded in a distorted trigonal planar geometry to one Cd2+ and two C4+ atoms. In the fifth N+2.60- site, N+2.60- is bonded in a distorted 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 sixth N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, 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 seventh N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.40 Å. In the eighth N+2.60- site, N+2.60- is bonded in a 3-coordinate 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 3-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. In the tenth N+2.60- site, N+2.60- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are nine 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 N+2.60- atom. 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 O2- atom. The H–O bond length is 0.98 Å. 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 N+2.60- atom. 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. O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Cd2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Cd2+ atoms.