Materials Data on CrCl3 by Materials Project
CrCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CrCl3 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.16 Å) and two longer (2.46 Å) Cr–Cl bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–Cl bond distances ranging from 2.21–2.41 Å. In the third Cr3+ site, Cr3+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.38 Å) and two longer (2.51 Å) Cr–Cl bond lengths. In the fourth Cr3+ site, Cr3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.35 Å) and two longer (2.44 Å) Cr–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a linear geometry to two Cr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Cr3+ 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:
- 1726567
- Report Number(s):
- mp-1193047
- Country of Publication:
- United States
- Language:
- English
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