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BaAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve equivalent Al atoms. All Ba–Al bond lengths are 3.54 Å. Al is bonded to six equivalent Ba and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlBa6Al6 cuboctahedra. All Al–Al bond lengths are 3.02 Å.
BaAl2Si2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.24 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom.
BaAl2Si2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.90 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom.
BaAl2Si2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent AlO4 tetrahedra, and edges with six equivalent SiO4 tetrahedra. All Ba–O bond lengths are 3.16 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.72 Å) and three longer (1.77 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.60 Å) and three longer (1.64 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom.
BaAl2Si2O8O2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and one BaAl2Si2O8 sheet oriented in the (0, 0, 1) direction. In the BaAl2Si2O8 sheet, there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.62 Å) and one longer (2.63 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. All Ba–O bond lengths are 2.63 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.62 Å. In the fifth Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.65 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.57 Å) and three longer (1.69 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Al and one Si atom. In the second O site, O is bonded in a linear geometry to one Al and one Si atom. In the third O site, O is bonded in a linear geometry to one Al and one Si atom. In the fourth O site, O is bonded in a linear geometry to one Al and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixth O site, O is bonded in a linear geometry to one Al and one Si atom. In the seventh O site, O is bonded in a linear geometry to one Al and one Si atom. In the eighth O site, O is bonded in a linear geometry to one Al and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two equivalent Al atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ba and two equivalent Al atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ba and two Al atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Si atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Ba and two Al atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Ba and two Al atoms. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ba and two Al atoms. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one Ba and two Al atoms.
(BaAl2(CO5)2)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one BaAl2(CO5)2 framework. In the BaAl2(CO5)2 framework, Ba is bonded in a 5-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.16 Å. Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–1.96 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Al atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.51 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one C atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one C atom.