Materials Data on Cr2S2BrCl by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1690832· OSTI ID:1690832

Cr2S2BrCl crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Cr2S2BrCl sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four S2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing CrS4Br2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.39 Å) and two longer (2.42 Å) Cr–S bond lengths. Both Cr–Br bond lengths are 2.51 Å. In the second Cr3+ site, Cr3+ is bonded to four S2- and two equivalent Cl1- atoms to form CrS4Cl2 octahedra that share corners with two equivalent CrS4Cl2 octahedra and edges with six CrS4Br2 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two shorter (2.39 Å) and two longer (2.42 Å) Cr–S bond lengths. Both Cr–Cl bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the second S2- site, S2- is bonded to four Cr3+ atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids. Br1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent 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: 1690832
• Report Number(s): mp-1226363
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Cl-Cr-S
Cr2S2BrCl
crystal structure