Materials Data on As4H6(CO)3 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758252· OSTI ID:1758252

As4H6(CO)3 is T-50 Boron-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four arsenicin a molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to two As3- and two H1+ atoms to form distorted corner-sharing CAs2H2 tetrahedra. Both C–As bond lengths are 1.99 Å. Both C–H bond lengths are 1.10 Å. In the second C4+ site, C4+ is bonded to two As3- and two H1+ atoms to form distorted corner-sharing CAs2H2 tetrahedra. Both C–As bond lengths are 1.99 Å. Both C–H bond lengths are 1.10 Å. In the third C4+ site, C4+ is bonded to two As3- and two H1+ atoms to form distorted corner-sharing CAs2H2 tetrahedra. Both C–As bond lengths are 1.99 Å. Both C–H bond lengths are 1.10 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to two C4+ and one O2- atom. The As–O bond length is 1.85 Å. In the second As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two O2- atoms. Both As–O bond lengths are 1.83 Å. In the third As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two O2- atoms. Both As–O bond lengths are 1.83 Å. In the fourth As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to two C4+ and one O2- atom. The As–O bond length is 1.85 Å. There are six 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms.

• 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: 1758252
• Report Number(s): mp-1202552
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-C-H-O
As4H6(CO)3
crystal structure