Materials Data on AlSiPH9C3NCl6 by Materials Project
AlSiC3PNH9Cl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight AlSiC3PNH9Cl6 clusters. Al3+ is bonded to one N3- and three Cl1- atoms to form AlNCl3 tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one PNCl3 tetrahedra. The Al–N bond length is 1.97 Å. All Al–Cl bond lengths are 2.15 Å. Si4+ is bonded to three C4- and one N3- atom to form SiC3N tetrahedra that share a cornercorner with one AlNCl3 tetrahedra and a cornercorner with one PNCl3 tetrahedra. There is one shorter (1.86 Å) and two longer (1.87 Å) Si–C bond length. The Si–N bond length is 1.87 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. P5+ is bonded to one N3- and three Cl1- atoms to form PNCl3 tetrahedra that share a cornercorner with one AlNCl3 tetrahedra and a cornercorner with one SiC3N tetrahedra. The P–N bond length is 1.58 Å. There are a spread of P–Cl bond distances ranging from 1.99–2.01 Å. N3- is bonded in a trigonal planar geometry to one Al3+, one Si4+, and one P5+ atom. There are nine 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. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ 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:
- 1730745
- Report Number(s):
- mp-1197294
- Country of Publication:
- United States
- Language:
- English
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