Materials Data on Ba6Si6CN14 by Materials Project

Abstract

Ba6Si6CN14 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine N+2.86- atoms. There are a spread of Ba–N bond distances ranging from 2.90–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N+2.86- atoms. There are a spread of Ba–N bond distances ranging from 2.87–3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N+2.86- atoms. There are a spread of Ba–N bond distances ranging from 2.85–3.27 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine N+2.86- atoms. There are a spread of Ba–N bond distances ranging from 2.88–3.35 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine N+2.86- atoms. There are a spread of Ba–N bond distances ranging from 2.87–3.36 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N+2.86- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.32 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N+2.86- atoms to form corner-sharing SiN4 tetrahedra. There is three shorter (1.73 Å) and one longer (1.74 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to four N+2.86- atoms to form corner-sharing SiN4 tetrahedra. There is three shorter (1.73 Å) and one longer (1.74 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four N+2.86- atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. In the fourth Si4+ site, Si4+ is bonded to four N+2.86- 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 fifth Si4+ site, Si4+ is bonded to four N+2.86- atoms to form corner-sharing SiN4 tetrahedra. All Si–N bond lengths are 1.73 Å. In the sixth Si4+ site, Si4+ is bonded to four N+2.86- atoms to form corner-sharing SiN4 tetrahedra. There is three shorter (1.73 Å) and one longer (1.74 Å) Si–N bond length. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.86- atoms. Both C–N bond lengths are 1.25 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.86- atoms. Both C–N bond lengths are 1.25 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.86- atoms. Both C–N bond lengths are 1.25 Å. There are twelve inequivalent N+2.86- sites. In the first N+2.86- site, N+2.86- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two Si4+ atoms. In the second N+2.86- site, N+2.86- is bonded in a distorted single-bond geometry to six Ba2+ and one C4+ atom. In the third N+2.86- site, N+2.86- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two Si4+ atoms. In the fourth N+2.86- site, N+2.86- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two Si4+ atoms. In the fifth N+2.86- site, N+2.86- is bonded in a distorted linear geometry to four Ba2+ and two Si4+ atoms. In the sixth N+2.86- site, N+2.86- is bonded in a distorted linear geometry to four Ba2+ and two Si4+ atoms. In the seventh N+2.86- site, N+2.86- is bonded in a single-bond geometry to six Ba2+ and one C4+ atom. In the eighth N+2.86- site, N+2.86- is bonded in a distorted single-bond geometry to six Ba2+ and one C4+ atom. In the ninth N+2.86- site, N+2.86- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two Si4+ atoms. In the tenth N+2.86- site, N+2.86- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two Si4+ atoms. In the eleventh N+2.86- site, N+2.86- is bonded in a distorted linear geometry to four Ba2+ and two Si4+ atoms. In the twelfth N+2.86- site, N+2.86- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two Si4+ atoms.