Materials Data on H10IrC2(ClO)3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1714795· OSTI ID:1714795

IrC2H10(OCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one IrC2H10(OCl)3 cluster. Ir5+ is bonded to two O2- and four Cl1- atoms to form IrCl4O2 octahedra that share corners with two CH3O tetrahedra and an edgeedge with one IrCl4O2 octahedra. Both Ir–O bond lengths are 2.09 Å. There are a spread of Ir–Cl bond distances ranging from 2.34–2.39 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one IrCl4O2 octahedra. The corner-sharing octahedral tilt angles are 59°. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. In the second C3- site, C3- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one IrCl4O2 octahedra. The corner-sharing octahedral tilt angles are 59°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ir5+, one C3-, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ir5+, one C3-, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ir5+ 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: 1714795
• Report Number(s): mp-1195804
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-H-Ir-O
H10IrC2(ClO)3
crystal structure