Materials Data on Ba4Sm7Si12BN27 by Materials Project

Abstract

Ba4Sm7BSi12N27 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N+2.96- atoms. There are a spread of Ba–N bond distances ranging from 2.92–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve N+2.96- atoms. There are six shorter (3.19 Å) and six longer (3.23 Å) Ba–N bond lengths. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight N+2.96- atoms. There are a spread of Sm–N bond distances ranging from 2.42–2.77 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight N+2.96- atoms. There are a spread of Sm–N bond distances ranging from 2.31–2.99 Å. In the third Sm3+ site, Sm3+ is bonded in a trigonal planar geometry to three equivalent N+2.96- atoms. All Sm–N bond lengths are 2.36 Å. B3+ is bonded in a trigonal planar geometry to three equivalent N+2.96- atoms. All B–N bond lengths are 1.47 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the second Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. In the third Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the fourth Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. There are seven inequivalent N+2.96- sites. In the first N+2.96- site, N+2.96- is bonded in a 5-coordinate geometry to three Sm3+ and two Si4+ atoms. In the second N+2.96- site, N+2.96- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Sm3+, and two Si4+ atoms. In the third N+2.96- site, N+2.96- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fourth N+2.96- site, N+2.96- is bonded in a 2-coordinate geometry to two Ba2+, two Sm3+, and two Si4+ atoms. In the fifth N+2.96- site, N+2.96- is bonded in a distorted bent 150 degrees geometry to one Ba2+, two equivalent Sm3+, and two Si4+ atoms. In the sixth N+2.96- site, N+2.96- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Sm3+, and two equivalent Si4+ atoms. In the seventh N+2.96- site, N+2.96- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one B3+ atom.