Materials Data on Cu3As4H18C8Br3(NO2)2 by Materials Project

Abstract

(CH3)2Cu3C6As4H12Br3(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight methane molecules and two Cu3C6As4H12Br3(NO2)2 sheets oriented in the (0, 1, 0) direction. In each Cu3C6As4H12Br3(NO2)2 sheet, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent As3- and two equivalent Br1- atoms to form corner-sharing CuAs2Br2 tetrahedra. Both Cu–As bond lengths are 2.38 Å. Both Cu–Br bond lengths are 2.48 Å. In the second Cu1+ site, Cu1+ is bonded to one As3-, one N3-, and two Br1- atoms to form distorted corner-sharing CuAsBr2N tetrahedra. The Cu–As bond length is 2.35 Å. The Cu–N bond length is 1.91 Å. There are one shorter (2.51 Å) and one longer (2.54 Å) Cu–Br bond lengths. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.96 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C1+ site, C1+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C1+, and two O2- atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) As–O bond length. In the second As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C1+, and two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) As–O bond length. N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Cu1+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two Cu1+ atoms.