Materials Data on B2PH20C5N by Materials Project

Abstract

B2C5PNH20 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four B2C5PNH20 clusters. there are two inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to one P5+, one N3-, and two H+0.90+ atoms. The B–P bond length is 1.95 Å. The B–N bond length is 1.57 Å. Both B–H bond lengths are 1.22 Å. In the second B site, B is bonded to one N3- and three H+0.90+ atoms to form BH3N tetrahedra that share corners with two CH3N tetrahedra. The B–N bond length is 1.61 Å. All B–H bond lengths are 1.23 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H+0.90+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H+0.90+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one P5+ and three H+0.90+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one N3- and three H+0.90+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and a cornercorner with one 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 fifth C4- site, C4- is bonded to one N3- and three H+0.90+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and a cornercorner with one 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. P5+ is bonded to one B and three C4- atoms to form PBC3 tetrahedra that share a cornercorner with one NB2C2 tetrahedra. N3- is bonded to two B and two C4- atoms to form NB2C2 tetrahedra that share a cornercorner with one PBC3 tetrahedra. There are twenty inequivalent H+0.90+ sites. In the first H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B atom. In the eleventh H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B atom. In the twelfth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B atom. In the thirteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B atom. In the fourteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B atom. In the fifteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom.