Materials Data on BaSi7N10 by Materials Project
BaSi7N10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to thirteen N3- atoms. There are a spread of Ba–N bond distances ranging from 2.90–3.56 Å. There are seven 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 1.71–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.74 Å) Si–N bond length. 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 1.72–1.75 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.78 Å) Si–N bond length. In the fifth 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 1.68–1.80 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.79 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.77 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+ and three 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 trigonal planar geometry to two equivalent Ba2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Ba2+ and three Si4+ atoms. In the ninth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Si4+ atoms.