Materials Data on La3GaGe5O16 by Materials Project
La3GaGe5O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.88 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–3.04 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. Ga3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ga–O bond distances ranging from 1.85–2.56 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to five O2- atoms to form GeO5 trigonal bipyramids that share a cornercorner with one GeO4 tetrahedra and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.78–2.04 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.87–1.98 Å. In the third Ge4+ site, Ge4+ is bonded to five O2- atoms to form GeO5 trigonal bipyramids that share a cornercorner with one GeO4 tetrahedra and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.77–1.98 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one Ga3+, and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ge4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ga3+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ge4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ge4+ atoms.