DOI: 10.17188/1690593
title: Materials Data on B8PH24PtC7 by Materials Project

description: PtB4C3PH10B4CH5(CH3)3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four methane molecules, eight B4CH5 clusters, and four PtB4C3PH10 clusters. In each B4CH5 cluster, there are four inequivalent B sites. In the first B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.86- and one H1+ atom. The B–C bond length is 1.59 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.86- and one H1+ atom. The B–C bond length is 1.62 Å. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.86- and one H1+ atom. The B–C bond length is 1.60 Å. The B–H bond length is 1.19 Å. In the fourth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.86- and one H1+ atom. The B–C bond length is 1.61 Å. The B–H bond length is 1.20 Å. C+3.86- is bonded in a 5-coordinate geometry to four B and one H1+ atom. The C–H bond length is 1.09 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In each PtB4C3PH10 cluster, there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 1-coordinate geometry to four B, one P5+, and one H1+ atom. There are a spread of Pt–B bond distances ranging from 2.16–2.20 Å. The Pt–P bond length is 2.36 Å. The Pt–H bond length is 1.79 Å. In the second Pt2- site, Pt2- is bonded in a 1-coordinate geometry to four B, one P5+, and one H1+ atom. There are a spread of Pt–B bond distances ranging from 2.15–2.21 Å. The Pt–P bond length is 2.35 Å. The Pt–H bond length is 1.79 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one Pt2- and one H1+ atom. The B–H bond length is 1.33 Å. In the second B site, B is bonded in a distorted single-bond geometry to one Pt2- and one H1+ atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one Pt2- and one H1+ atom. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one Pt2- and one H1+ atom. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a distorted single-bond geometry to one Pt2- and one H1+ atom. The B–H bond length is 1.33 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to one Pt2- and one H1+ atom. The B–H bond length is 1.20 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to one Pt2- and one H1+ atom. The B–H bond length is 1.20 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to one Pt2- and one H1+ atom. The B–H bond length is 1.20 Å. There are six inequivalent C+3.86- sites. In the first C+3.86- site, C+3.86- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. The C–P bond length is 1.83 Å. Both C–H bond lengths are 1.10 Å. In the second C+3.86- site, C+3.86- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. The C–P bond length is 1.84 Å. Both C–H bond lengths are 1.10 Å. In the third C+3.86- site, C+3.86- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. The C–P bond length is 1.84 Å. Both C–H bond lengths are 1.10 Å. In the fourth C+3.86- site, C+3.86- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. The C–P bond length is 1.84 Å. Both C–H bond lengths are 1.10 Å. In the fifth C+3.86- site, C+3.86- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. The C–P bond length is 1.83 Å. Both C–H bond lengths are 1.10 Å. In the sixth C+3.86- site, C+3.86- is bonded in a distorted water-like geometry to one P5+ and two equivalent H1+ atoms. The C–P bond length is 1.84 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one Pt2- and three C+3.86- atoms. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one Pt2- and three C+3.86- atoms. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the third H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Pt2- and one B atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.86- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.86- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.86- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.86- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.86- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.86- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.86- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.86- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.86- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.86- atom. In the eighteenth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Pt2- and one B atom.