Materials Data on NaGaGeO4 by Materials Project
NaGaGeO4 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 2.34–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.59 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four GeO4 tetrahedra, corners with six GaO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.81 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–80°. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is three shorter (1.86 Å) and one longer (1.87 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–74°. There is two shorter (1.85 Å) and two longer (1.86 Å) Ga–O bond length. 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 two equivalent NaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. All Ge–O bond lengths are 1.77 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four GaO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded to two Na1+, one Ga3+, and one Ge4+ atom to form distorted edge-sharing ONa2GaGe trigonal pyramids. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded to two Na1+, one Ga3+, and one Ge4+ atom to form distorted edge-sharing ONa2GaGe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom.