Materials Data on Cu2As4S3Cl2 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1271690· OSTI ID:1271690

Cu2As4S3Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two Cu2As4S3Cl2 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded to two S2- and two Cl1- atoms to form a mixture of corner and edge-sharing CuS2Cl2 tetrahedra. There are one shorter (2.27 Å) and one longer (2.29 Å) Cu–S bond lengths. There are one shorter (2.31 Å) and one longer (2.51 Å) Cu–Cl bond lengths. There are three inequivalent As1+ sites. In the first As1+ site, As1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.36 Å) As–S bond lengths. In the second As1+ site, As1+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.29 Å. In the third As1+ site, As1+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu2+ and two As1+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to two equivalent Cu2+ and two As1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cu2+ atoms. In the second 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: 1271690
• Report Number(s): mp-560845
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cl-Cu-S
Cu2As4S3Cl2
crystal structure