Materials Data on CaH24(IN4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1732640· OSTI ID:1732640

Ca(NH3)8(I)2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules and four Ca(NH3)8 clusters. In each Ca(NH3)8 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ca–N bond distances ranging from 2.57–2.73 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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: 1732640
• Report Number(s): mp-1194766
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-H-I-N
CaH24(IN4)2
crystal structure