Materials Data on Ba16Ca2HC12N25O4 by Materials Project

Abstract

Ba16Ca2C12N25HO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to six N3- and one O2- atom. There are three shorter (3.00 Å) and three longer (3.08 Å) Ba–N bond lengths. The Ba–O bond length is 2.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to six N3- and one O2- atom. There are three shorter (2.87 Å) and three longer (3.13 Å) Ba–N bond lengths. The Ba–O bond length is 2.53 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Ba–N bond distances ranging from 2.70–3.40 Å. The Ba–O bond length is 2.60 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to five N3-, one H1+, and one O2- atom. There are a spread of Ba–N bond distances ranging from 2.80–3.20 Å. The Ba–H bond length is 2.92 Å. The Ba–O bond length is 2.56 Å. Ca2+ is bonded in an octahedral geometry to six N3- atoms. There are three shorter (2.44 Å) and three longer (2.50 Å) Ca–N bond lengths. There are two inequivalent C+3.83+ sites. In the first C+3.83+ site, C+3.83+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–N bond length. In the second C+3.83+ site, C+3.83+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one C+3.83+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one C+3.83+ atom. In the third N3- site, N3- is bonded in an octahedral geometry to six equivalent Ba2+ atoms. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Ba2+, one Ca2+, and one C+3.83+ atom. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, and one C+3.83+ atom. H1+ is bonded to six equivalent Ba2+ atoms to form HBa6 octahedra that share faces with two equivalent OBa4 tetrahedra. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ba2+ atoms. In the second O2- site, O2- is bonded to four Ba2+ atoms to form OBa4 tetrahedra that share a faceface with one HBa6 octahedra.