Materials Data on Cu2I4N2O by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1712247· OSTI ID:1712247

(Cu2NOI4)2N2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one Cu2NOI4 framework. In the Cu2NOI4 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.66 Å. In the second Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.64 Å. N1+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The N–O bond length is 1.15 Å. There are one shorter (2.70 Å) and one longer (2.92 Å) N–I bond lengths. O2- is bonded in a single-bond geometry to one N1+ and two I1- atoms. There are one shorter (3.46 Å) and one longer (3.49 Å) O–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one N1+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one O2- atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one O2- atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one N1+ 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: 1712247
• Report Number(s): mp-1197496
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-I-N-O
Cu2I4N2O
crystal structure