Materials Data on AlH6C2SeCl3 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1664290· OSTI ID:1664290

AlC2H6SeCl3 is beta Sn-like structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four AlC2H6SeCl3 clusters. Al3+ is bonded in a tetrahedral geometry to one Se2- and three Cl1- atoms. The Al–Se bond length is 2.54 Å. There are two shorter (2.14 Å) and one longer (2.15 Å) Al–Cl bond lengths. C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two equivalent C2- atoms. There are two 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.

• 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: 1664290
• Report Number(s): mp-1200831
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-C-Cl-H-Se
AlH6C2SeCl3
crystal structure