DOI: 10.17188/1277436
title: Materials Data on CsCu3As8H24C8(IO2)4 by Materials Project

description: CsCu3C8As8H24(O2I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one As3-, two H1+, four O2-, and four I1- atoms. The Cs–As bond length is 4.23 Å. There are one shorter (3.28 Å) and one longer (3.46 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.30–3.67 Å. There are a spread of Cs–I bond distances ranging from 3.87–4.18 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two As3- and two I1- atoms to form CuAs2I2 tetrahedra that share a cornercorner with one CAsH3 tetrahedra and corners with two equivalent CuAsI3 tetrahedra. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–As bond lengths. There are one shorter (2.61 Å) and one longer (2.67 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to two As3- and two I1- atoms to form corner-sharing CuAs2I2 tetrahedra. There are one shorter (2.38 Å) and one longer (2.40 Å) Cu–As bond lengths. There are one shorter (2.60 Å) and one longer (2.63 Å) Cu–I bond lengths. In the third Cu1+ site, Cu1+ is bonded to one As3- and three I1- atoms to form corner-sharing CuAsI3 tetrahedra. The Cu–As bond length is 2.38 Å. There are a spread of Cu–I bond distances ranging from 2.61–2.86 Å. There are eight 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 1.96 Å. There is two shorter (1.09 Å) and one 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 1.96 Å. All C–H bond lengths are 1.10 Å. 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 1.95 Å. There is one shorter (1.09 Å) and two 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 1.97 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth 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 one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth 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. In the seventh 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 one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eighth C2+ site, C2+ is bonded to one As3- and three H1+ atoms to form distorted CAsH3 tetrahedra that share a cornercorner with one CuAs2I2 tetrahedra. 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. There are eight 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. 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 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 4-coordinate 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 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 fifth As3- site, As3- is bonded in a 3-coordinate geometry to one Cs1+, one C2+, and two O2- atoms. There is one shorter (1.85 Å) and one longer (1.88 Å) As–O bond length. In the sixth As3- site, As3- is bonded in a 3-coordinate geometry to one C2+ and two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) As–O bond length. In the seventh As3- site, As3- is bonded in a distorted tetrahedral geometry to one Cu1+, one C2+, and two O2- atoms. Both As–O bond lengths are 1.82 Å. In the eighth As3- site, As3- is bonded in a 3-coordinate geometry to one C2+ and two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) As–O bond length. There are twenty-four 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 Cs1+ and one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and 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. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and 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 one Cs1+ and two As3- atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two As3- atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two As3- atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Cu1+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to one Cs1+ and two Cu1+ atoms. In the third I1- site, I1- is bonded in a distorted water-like geometry to one Cs1+ and two Cu1+ atoms. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Cs1+ and one Cu1+ atom.