DOI: 10.17188/1696320
title: Materials Data on CuBP4H24C8(SF)4 by Materials Project

description: CuP4H24(C2S)4BF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BF4 clusters and four CuP4H24(C2S)4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In each CuP4H24(C2S)4 cluster, Cu1+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.35 Å. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to two C4- and one S2- atom. The P–S bond length is 1.98 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to two C4- and one S2- atom. The P–S bond length is 1.99 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to two C4- and one S2- atom. The P–S bond length is 1.99 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to two C4- and one S2- atom. The P–S bond length is 1.98 Å. There are twenty-four inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Cu1+ and one P5+ atom.