Materials Data on Ba3Si3N5ClO by Materials Project

Abstract

Ba3Si3N5OCl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six N3-, one O2-, and two equivalent Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.89–3.11 Å. The Ba–O bond length is 2.94 Å. There are one shorter (3.29 Å) and one longer (3.30 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five N3-, two equivalent O2-, and two equivalent Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.15 Å. There are one shorter (2.84 Å) and one longer (3.33 Å) Ba–O bond lengths. There are one shorter (3.20 Å) and one longer (3.28 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six N3-, one O2-, and two equivalent Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.80–3.23 Å. The Ba–O bond length is 3.30 Å. There are one shorter (3.21 Å) and one longer (3.46 Å) Ba–Cl bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.77 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is three shorter (1.74 Å) and one longer (1.75 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.72 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.76 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three equivalent Ba2+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Si4+ atoms. O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Si4+ atoms. Cl1- is bonded in a distorted body-centered cubic geometry to six Ba2+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 2.80 Å.