Materials Data on Ba4Pr7Si12BN27 by Materials Project

Abstract

Ba4Pr7BSi12N27 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 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.93–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are six shorter (3.20 Å) and six longer (3.22 Å) Ba–N bond lengths. There are three inequivalent Pr+3.14+ sites. In the first Pr+3.14+ site, Pr+3.14+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Pr–N bond distances ranging from 2.47–2.78 Å. In the second Pr+3.14+ site, Pr+3.14+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Pr–N bond distances ranging from 2.37–2.96 Å. In the third Pr+3.14+ site, Pr+3.14+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Pr–N bond lengths are 2.45 Å. B3+ is bonded in a trigonal planar geometry to three equivalent N3- 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 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 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 N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.79 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 1.72–1.77 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three Pr+3.14+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to two equivalent Ba2+, two Pr+3.14+, and two Si4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr+3.14+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+, two Pr+3.14+, and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Pr+3.14+, and two equivalent Si4+ atoms. In the seventh N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Pr+3.14+ and one B3+ atom.