Materials Data on Cu14I19 by Materials Project

Abstract

Cu14I19 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Cu14I19 sheet oriented in the (0, 0, 1) direction. there are thirteen inequivalent Cu+1.36+ sites. In the first Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with six II12 cuboctahedra, corners with six equivalent CuI4 tetrahedra, and edges with three equivalent II12 cuboctahedra. There are a spread of Cu–I bond distances ranging from 2.48–2.66 Å. In the second Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with three equivalent II12 cuboctahedra, corners with six equivalent CuI4 tetrahedra, and edges with three equivalent II12 cuboctahedra. There are a spread of Cu–I bond distances ranging from 2.49–2.66 Å. In the third Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.57–2.74 Å. In the fourth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.66 Å) Cu–I bond lengths. In the fifth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.64 Å) Cu–I bond lengths. In the sixth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the seventh Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the eighth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the ninth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the tenth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the eleventh Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the twelfth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.58–2.63 Å. In the thirteenth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with three equivalent II12 cuboctahedra and corners with nine CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.50–2.68 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu+1.36+ and three equivalent I1- atoms. There are one shorter (4.20 Å) and two longer (4.27 Å) I–I bond lengths. In the second I1- site, I1- is bonded to twelve I1- atoms to form II12 cuboctahedra that share corners with six equivalent II12 cuboctahedra, corners with six CuI4 tetrahedra, edges with six equivalent II12 cuboctahedra, edges with three equivalent CuI4 tetrahedra, and faces with six equivalent II12 cuboctahedra. There are a spread of I–I bond distances ranging from 4.17–4.24 Å. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.36+ and three equivalent I1- atoms. In the fourth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.36+ and three equivalent I1- atoms. There are one shorter (4.20 Å) and two longer (4.23 Å) I–I bond lengths. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Cu+1.36+ and three equivalent I1- atoms. There are one shorter (4.35 Å) and two longer (4.39 Å) I–I bond lengths. In the sixth I1- site, I1- is bonded to twelve I1- atoms to form II12 cuboctahedra that share corners with six equivalent II12 cuboctahedra, corners with six CuI4 tetrahedra, edges with six equivalent II12 cuboctahedra, edges with three equivalent CuI4 tetrahedra, and faces with six equivalent II12 cuboctahedra. There are four shorter (4.22 Å) and two longer (4.24 Å) I–I bond lengths. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Cu+1.36+ atom. In the eighth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.36+ atoms. In the ninth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the tenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the eleventh I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the twelfth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the thirteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the fourteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the fifteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the sixteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the seventeenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the eighteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra.