Materials Data on Cu7P12S9Cl7 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1267930· OSTI ID:1267930

(CuCl)4(CuP4S3Cl)3 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two cuprous chloride molecules; three CuCl ribbons oriented in the (0, 0, 1) direction; and one CuP4S3Cl ribbon oriented in the (0, 0, 1) direction. In each CuCl ribbon, Cu1+ is bonded in a water-like geometry to two equivalent Cl1- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) Cu–Cl bond lengths. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cu1+ atoms. In the CuP4S3Cl ribbon, Cu1+ is bonded to one P+1.50+ and three equivalent Cl1- atoms to form distorted corner-sharing CuPCl3 tetrahedra. The Cu–P bond length is 2.17 Å. There are one shorter (2.35 Å) and two longer (2.36 Å) Cu–Cl bond lengths. There are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.09 Å. In the second P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.09 Å. In the third P+1.50+ site, P+1.50+ is bonded in a distorted tetrahedral geometry to one Cu1+ and three S2- atoms. All P–S bond lengths are 2.12 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu1+ 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: 1267930
• Report Number(s): mp-554511
• Country of Publication: United States
• Language: English

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