Materials Data on CuH8C2NCl3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268491· OSTI ID:1268491

(CH3)2NH2CuCl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four dimethylazanium molecules and one CuCl3 ribbon oriented in the (0, 1, -1) direction. In the CuCl3 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five Cl1- atoms to form distorted edge-sharing CuCl5 trigonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.26–2.82 Å. In the second Cu2+ site, Cu2+ is bonded to five Cl1- atoms to form edge-sharing CuCl5 trigonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.28–2.65 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1268491
• Report Number(s): mp-698414
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-Cu-H-N
CuH8C2NCl3
crystal structure