Materials Data on AlTeH6C2Br3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1689216· OSTI ID:1689216

AlC2H6TeBr3 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four AlC2H6TeBr3 clusters. Al3+ is bonded in a tetrahedral geometry to one Te2- and three Br1- atoms. The Al–Te bond length is 2.75 Å. There are two shorter (2.31 Å) and one longer (2.32 Å) Al–Br bond lengths. C2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one Te2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Te bond length is 2.15 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. Te2- is bonded in a 3-coordinate geometry to one Al3+ and two equivalent C2- atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- 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: 1689216
• Report Number(s): mp-1205099
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Br-C-H-Te
AlTeH6C2Br3
crystal structure