DOI: 10.17188/1686056
title: Materials Data on CuBPH13C3IN by Materials Project

description: CuBC3PNH13I crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two CuBC3PNH13I clusters. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one P5+ and three I1- atoms. The Cu–P bond length is 2.22 Å. There are a spread of Cu–I bond distances ranging from 2.63–2.92 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one P5+ and three I1- atoms. The Cu–P bond length is 2.21 Å. There are a spread of Cu–I bond distances ranging from 2.62–2.94 Å. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to one P5+ and two I1- atoms. The Cu–P bond length is 2.20 Å. There are one shorter (2.60 Å) and one longer (2.62 Å) Cu–I bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted BPH2N tetrahedra that share corners with three CH3N tetrahedra. The B–P bond length is 1.96 Å. The B–N bond length is 1.63 Å. There is one shorter (1.21 Å) and one longer (1.22 Å) B–H bond length. In the second B3- site, B3- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted BPH2N tetrahedra that share corners with three CH3N tetrahedra. The B–P bond length is 1.95 Å. The B–N bond length is 1.62 Å. Both B–H bond lengths are 1.21 Å. In the third B3- site, B3- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted BPH2N tetrahedra that share corners with three CH3N tetrahedra. The B–P bond length is 1.96 Å. The B–N bond length is 1.62 Å. Both B–H bond lengths are 1.22 Å. There are nine inequivalent C4- sites. In the first C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BPH2N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BPH2N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BPH2N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.49 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 N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BPH2N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.50 Å. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BPH2N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the sixth C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BPH2N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the seventh C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BPH2N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BPH2N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.50 Å. All C–H bond lengths are 1.10 Å. In the ninth C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BPH2N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one B3-, and two H1+ atoms. Both P–H bond lengths are 1.42 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one B3-, and two H1+ atoms. Both P–H bond lengths are 1.42 Å. In the third P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one B3-, and two H1+ atoms. Both P–H bond lengths are 1.42 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to one B3- and three C4- atoms. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3- and three C4- atoms. In the third N3- site, N3- is bonded in a tetrahedral geometry to one B3- and three C4- atoms. There are thirty-eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Cu1+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Cu1+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Cu1+ atoms.