Materials Data on CuAs2H6C2IO2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1700399· OSTI ID:1700399

CuC2As2H6O2I crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CuC2As2H6O2I sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two As3- and two I1- atoms to form a mixture of edge and corner-sharing CuAs2I2 tetrahedra. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–As bond lengths. There are one shorter (2.63 Å) and one longer (2.68 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to one As3- and three I1- atoms to form a mixture of edge and corner-sharing CuAsI3 tetrahedra. The Cu–As bond length is 2.36 Å. There are a spread of Cu–I bond distances ranging from 2.62–2.69 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ 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 second C2+ site, C2+ 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 C2+ site, C2+ 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 two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fourth C2+ site, C2+ 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. All C–H bond lengths are 1.10 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C2+, and two O2- atoms. Both As–O bond lengths are 1.82 Å. In the second As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C2+, and two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) As–O bond length. In the third As3- site, As3- is bonded in a distorted tetrahedral geometry to one Cu1+, one C2+, and two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) As–O bond length. In the fourth As3- site, As3- is bonded in a 3-coordinate geometry to one C2+ and two O2- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) As–O bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four 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. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Cu1+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two 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: 1700399
• Report Number(s): mp-1197759
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-C-Cu-H-I-O
CuAs2H6C2IO2
crystal structure