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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al2Si2Pb2O9 by Materials Project

Al2Pb2Si2O9 crystallizes in the orthorhombic Pbcn 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 AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.04 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.11 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, two equivalent Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, two equivalent Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Si2PbO8 by Materials Project

PbAl2Si2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. 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 is two shorter (1.74 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 four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–3.11 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 1.62–1.66 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 is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, two equivalent Pb2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one Pb2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Si3(PbO8)2 by Materials Project

Al3Si3(PbO8)2 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.78 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. Pb is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.63 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Pb atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Pb atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Al, one Pb, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Al, one Pb, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Al, one Pb, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Si3Pb2O13 by Materials Project

Al3Pb2Si3O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.77 Å) and two longer (1.82 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.11 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.78 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to four O atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.53 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Al, one Pb, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Al, one Pb, and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to two Pb and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees 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 bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Al, one Pb, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Al, two Pb, and one Si atom. In the ninth O site, O is bonded in a distorted water-like geometry to two equivalent Al and one Pb atom. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Si2PbO10 by Materials Project

Al2PbSi2O10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PbO5 square pyramids, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. Pb is bonded to five O atoms to form PbO5 square pyramids that share corners with four equivalent AlO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Pb–O bond distances ranging from 2.28–2.53 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent PbO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the second O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the third O site, O is bonded in a single-bond geometry to one Pb atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Al, one Pb, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Al, one Pb, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Si2PbO8 by Materials Project

PbAl2Si2O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.13 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 a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Al3+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Si2PbO8 by Materials Project

PbAl2Si2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 1.74–1.79 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 is two shorter (1.74 Å) and two longer (1.78 Å) Al–O bond length. In the third 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. In the fourth 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. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.25 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.12 Å. There are four 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 1.62–1.66 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 1.62–1.67 Å. In the third 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. In the fourth 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 1.62–1.66 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, two Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, two Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one Pb2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one Pb2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Pb2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Pb2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Si2PbO8 by Materials Project

PbAl2Si2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 1.74–1.79 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 1.74–1.79 Å. In the third 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 fourth 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. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–3.25 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.17 Å. There are four 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 1.61–1.66 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 is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the third 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. In the fourth 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 1.62–1.66 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, two Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, two Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one Pb2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Pb2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Pb2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Pb2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Pb2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗