DOI: 10.17188/1277433
title: Materials Data on Cu3As2H16C16Br3(NO)2 by Materials Project

description: (CH)3Cu3C13As2H13Br3(NO)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six methane molecules and one Cu3C13As2H13Br3(NO)2 ribbon oriented in the (1, 0, 0) direction. In the Cu3C13As2H13Br3(NO)2 ribbon, there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to one N3- and two Br1- atoms. The Cu–N bond length is 1.87 Å. There are one shorter (2.41 Å) and one longer (2.45 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to one As3- and three Br1- atoms to form distorted CuAsBr3 tetrahedra that share corners with two equivalent CuAsBr2N tetrahedra and an edgeedge with one CuAsBr3 tetrahedra. The Cu–As bond length is 2.37 Å. There are a spread of Cu–Br bond distances ranging from 2.49–2.56 Å. In the third 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 2.40 Å. The Cu–N bond length is 1.90 Å. There are one shorter (2.44 Å) and one longer (2.66 Å) Cu–Br bond lengths. There are thirteen inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two C and one H1+ atom. There is one shorter (1.39 Å) and one longer (1.41 Å) C–C bond length. The C–H bond length is 1.09 Å. In the second C site, C 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 C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the fourth C site, C 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. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded in a distorted trigonal planar geometry to two C and one H1+ atom. There is one shorter (1.39 Å) and one longer (1.41 Å) C–C bond length. The C–H bond length is 1.09 Å. In the sixth C site, C is bonded in a distorted single-bond geometry to two C and one H1+ atom. There is one shorter (1.39 Å) and one longer (1.40 Å) C–C bond length. The C–H bond length is 1.09 Å. In the seventh C site, C is bonded in a distorted linear geometry to one C and one N3- atom. The C–C bond length is 1.42 Å. The C–N bond length is 1.17 Å. In the eighth C site, C is bonded in a distorted single-bond geometry to two C and one H1+ atom. The C–H bond length is 1.09 Å. In the ninth C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the tenth C site, C is bonded in a distorted single-bond geometry to two C and one H1+ atom. The C–H bond length is 1.09 Å. In the eleventh C site, C is bonded in a distorted linear geometry to one C and one N3- atom. The C–C bond length is 1.42 Å. The C–N bond length is 1.16 Å. In the twelfth C site, C is bonded in a trigonal planar geometry to three C atoms. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C, and two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) As–O bond length. In the second As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C, and two O2- atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) As–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C atom. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C 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 three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Cu1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Cu1+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Cu1+ atoms.