Materials Data on Ba2Si5N8 by Materials Project
Ba2Si5N8 is Chalcostibite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.22 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.81 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Ba2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ba2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Ba2+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Ba2+ and two Si4+ atoms.