Materials Data on Cu16I19 by Materials Project

Abstract

(CuI2)2Cu14I15 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Cu14I15 sheet oriented in the (0, 0, 1) direction and two CuI2 sheets oriented in the (0, 0, 1) direction. In the Cu14I15 sheet, there are fourteen inequivalent Cu+1.19+ sites. In the first Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.57–2.73 Å. In the second Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.65 Å. In the third Cu+1.19+ site, Cu+1.19+ 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 fourth Cu+1.19+ site, Cu+1.19+ 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 fifth Cu+1.19+ site, Cu+1.19+ 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 sixth Cu+1.19+ site, Cu+1.19+ 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+1.19+ site, Cu+1.19+ 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 eighth Cu+1.19+ site, Cu+1.19+ 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 ninth Cu+1.19+ site, Cu+1.19+ 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 tenth Cu+1.19+ site, Cu+1.19+ 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 eleventh Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.64 Å. In the twelfth Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.64 Å. In the thirteenth Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.56–2.65 Å. In the fourteenth Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.46–2.71 Å. There are fifteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu+1.19+ atom. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.19+ atoms. In the third I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the fourth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the fifth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the sixth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the seventh I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the eighth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the ninth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the tenth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the eleventh I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the twelfth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the thirteenth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the fourteenth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the fifteenth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In each CuI2 sheet, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.48–2.67 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.19+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Cu+1.19+ atom.