DOE OSTI2020
Ba8Al10B12O41 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.11 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the third Al3+ site, Al3+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.80–2.00 Å. In the fourth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Al3+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Al3+ atoms.