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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaAlGeO4 by Materials Project

NaAlGeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.40 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four GeO4 tetrahedra. There is three shorter (1.77 Å) and one 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 GeO4 tetrahedra. There is two shorter (1.77 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 GeO4 tetrahedra. All Al–O bond lengths are 1.77 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four AlO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Al3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Al3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Al3+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Al3+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlGeO4 by Materials Project

NaAlGeO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. 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 GeO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Al–O bond distances ranging from 1.93–2.00 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent GeO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Al–O bond distances ranging from 1.91–2.03 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent AlO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ge–O bond distances ranging from 1.93–1.97 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent AlO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ge–O bond distances ranging from 1.93–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Al3+, and two equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing ONa2AlGe2 square pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+, two equivalent Al3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing ONa2Al2Ge square pyramids. In the third O2- site, O2- is bonded to two equivalent Na1+, one Al3+, and two equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing ONa2AlGe2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Al3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one Al3+, and two equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing ONa2AlGe2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Al3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Al3+, and two equivalent Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Al3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗