DOI: 10.17188/1705109
title: Materials Data on Cd3Co2H44Br12(N3O)4 by Materials Project

description: Co2Cd3H34Br10(N5O)2(NH3)2(H2O)2(Br)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ammonia molecules; two hydrobromic acid molecules; two water molecules; and one Co2Cd3H34Br10(N5O)2 ribbon oriented in the (1, 0, 0) direction. In the Co2Cd3H34Br10(N5O)2 ribbon, Co3+ is bonded in a 5-coordinate geometry to four N3- and one H1+ atom. There are a spread of Co–N bond distances ranging from 1.92–1.94 Å. The Co–H bond length is 1.87 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to one H1+, one O2-, and four Br1- atoms. The Cd–H bond length is 2.46 Å. The Cd–O bond length is 2.56 Å. There are a spread of Cd–Br bond distances ranging from 2.76–3.23 Å. In the second Cd2+ site, Cd2+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are a spread of Cd–Br bond distances ranging from 2.99–3.12 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one Co3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 0.92–1.28 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one Co3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 0.92–1.44 Å. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Co3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 0.88–1.49 Å. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to one Co3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.00–1.41 Å. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 0.83–1.29 Å. There are seventeen 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- and one Br1- atom. The H–Br bond length is 2.23 Å. 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.26 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one Co3+ and one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 1.97 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one Cd2+ and one O2- atom. The H–O bond length is 0.96 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.29 Å. O2- is bonded in a bent 120 degrees geometry to one Cd2+ and two H1+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cd2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cd2+ and one H1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to two H1+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cd2+ atom.