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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al4(B2O5)3 by Materials Project

Al4B6O15 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is three shorter (1.86 Å) and three longer (1.96 Å) Al–O bond length. There are two 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 1.38–1.40 Å. In the second 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 1.36–1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5BO9 by Materials Project

Al5BO9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent AlO5 trigonal bipyramids, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–56°. There is two shorter (1.75 Å) and two longer (1.79 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.77–2.23 Å. In the fourth Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.78–2.17 Å. 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBO3 by Materials Project

AlBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Al–O bond lengths are 1.94 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a trigonal planar geometry to two equivalent Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al6B5O18 by Materials Project

Al6B5O18 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Al sites. In the first Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with three AlO5 trigonal bipyramids, a cornercorner with one BO4 trigonal pyramid, an edgeedge with one AlO5 trigonal bipyramid, and an edgeedge with one BO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.78–2.02 Å. In the second Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with three AlO5 trigonal bipyramids, a cornercorner with one BO4 trigonal pyramid, an edgeedge with one AlO5 trigonal bipyramid, and an edgeedge with one BO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.78–2.02 Å. In the third Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with three AlO5 trigonal bipyramids, a cornercorner with one BO4 trigonal pyramid, an edgeedge with one AlO5 trigonal bipyramid, and an edgeedge with one BO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.78–2.03 Å. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form distorted BO4 trigonal pyramids that share corners with two equivalent AlO5 trigonal bipyramids and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.36–1.59 Å. In the second B site, B is bonded to four O atoms to form distorted BO4 trigonal pyramids that share corners with two equivalent AlO5 trigonal bipyramids and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.36–1.59 Å. In the third B site, B is bonded to four O atoms to form distorted BO4 trigonal pyramids that share corners with two equivalent AlO5 trigonal bipyramids and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.36–1.59 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.41 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a single-bond geometry to one B atom. In the sixth O site, O is bonded in a T-shaped geometry to two equivalent Al and one B atom. In the seventh O site, O is bonded in a T-shaped geometry to two equivalent Al and one B atom. In the eighth O site, O is bonded in a T-shaped geometry to two equivalent Al and one B atom. In the ninth O site, O is bonded in a single-bond geometry to one B atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Al and one B atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Al and one B atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to two Al and one B atom.

36 MATERIALS SCIENCE↗