Materials Data on SiP4H28(C5Cl2)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740801· OSTI ID:1740801

SiP4H28(C5Cl2)2 is alpha Po structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one SiP4H28(C5Cl2)2 cluster. Si4- is bonded to two equivalent P5+ and four Cl1- atoms to form SiP2Cl4 octahedra that share corners with six CP2H2 tetrahedra. Both Si–P bond lengths are 2.41 Å. There are two shorter (2.23 Å) and two longer (2.24 Å) Si–Cl bond lengths. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to two P5+ and two H1+ atoms to form distorted CP2H2 tetrahedra that share a cornercorner with one SiP2Cl4 octahedra and corners with four CPH3 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is one shorter (1.82 Å) and one longer (1.87 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one SiP2Cl4 octahedra and corners with two CP2H2 tetrahedra. The corner-sharing octahedral tilt angles are 68°. The C–P bond length is 1.82 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 H1+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one SiP2Cl4 octahedra and corners with two CP2H2 tetrahedra. The corner-sharing octahedral tilt angles are 66°. 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 P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one Si4- and three C4- atoms to form distorted corner-sharing PSiC3 tetrahedra. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three C4- atoms. There are fourteen 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 C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- 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 C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4- atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1740801
• Report Number(s): mp-1200604
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-H-P-Si
SiP4H28(C5Cl2)2
crystal structure