Materials Data on KIrNCl5O2 by Materials Project

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

DOI:https://doi.org/10.17188/1714697· OSTI ID:1714697

KIrNO2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two KIrNO2Cl5 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 1-coordinate geometry to one O2- and ten Cl1- atoms. The K–O bond length is 2.80 Å. There are a spread of K–Cl bond distances ranging from 3.45–3.73 Å. Ir3+ is bonded in an octahedral geometry to one N5+ and five Cl1- atoms. The Ir–N bond length is 1.78 Å. There are a spread of Ir–Cl bond distances ranging from 2.30–2.38 Å. N5+ is bonded in a linear geometry to one Ir3+ and one O2- atom. The N–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Ir3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ir3+ 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: 1714697
• Report Number(s): mp-1195936
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Ir-K-N-O
KIrNCl5O2
crystal structure