Materials Data on Cr3C8(NCl2)6 by Materials Project
Cr3C4(NCl3)4(C2N)2 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of four ch3nc molecules and two Cr3C4(NCl3)4 ribbons oriented in the (1, 0, 0) direction. In each Cr3C4(NCl3)4 ribbon, there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are two shorter (2.37 Å) and four longer (2.39 Å) Cr–Cl bond lengths. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form distorted face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.23–2.96 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal planar geometry to one N3- and two equivalent Cl1- atoms. The C–N bond length is 1.32 Å. Both C–Cl bond lengths are 1.71 Å. In the second C3+ site, C3+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C3+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Cl1- atoms. There are one shorter (3.61 Å) and two longer (3.62 Å) N–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one C3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cr2+ and one N3- atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cr2+ and one N3- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr2+ atom.
- 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:
- 1747487
- Report Number(s):
- mp-1182750
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on CoC4(NCl2)2 by Materials Project
Materials Data on PtC4(NCl3)2 by Materials Project
Materials Data on ReS6N5Cl6 by Materials Project
Dataset
·
Wed Apr 29 00:00:00 EDT 2020
·
OSTI ID:1739520
Materials Data on PtC4(NCl3)2 by Materials Project
Dataset
·
Sat May 02 00:00:00 EDT 2020
·
OSTI ID:1683722
Materials Data on ReS6N5Cl6 by Materials Project
Dataset
·
Fri Jan 11 23:00:00 EST 2019
·
OSTI ID:1656333