Materials Data on Sr3B3N5 by Materials Project
Sr3B3N5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.59–3.26 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.50–2.78 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–2.83 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.42–1.51 Å. In the second B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.41–1.57 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.43–1.52 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two B3+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two B3+ atoms. In the third N3- site, N3- is bonded to three Sr2+ and two equivalent B3+ atoms to form distorted edge-sharing NSr3B2 trigonal bipyramids. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two B3+ atoms.