Materials Data on Sr10Al6O19 by Materials Project

Abstract

Sr10Al6O19 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–3.27 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six AlO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.38–2.54 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.02 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.99 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.19 Å. In the eighth Sr2+ site, Sr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.46 Å) and two longer (2.50 Å) Sr–O bond lengths. In the ninth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six AlO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.37–2.56 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.98 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.83 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SrO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–49°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SrO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Al3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Al3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Al3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Al3+ atom.