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Materials Data on La2Ge2O7 by Materials Project

La2Ge2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.84 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.53 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.87 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.59 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.83 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.87 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to three La3+ and one Ge4+ atom to form distorted edge-sharing OLa3Ge tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two 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 4-coordinate geometry to three La3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ge4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on La2Ge2O7 by Materials Project

La2Ge2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.78 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.00 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.72 Å. In the fourth 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 2.44–2.99 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.84 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.85 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three La3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on La2GeO5 by Materials Project

La2GeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first 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 2.41–2.94 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with two equivalent GeO4 tetrahedra, edges with six equivalent LaO7 hexagonal pyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent LaO7 hexagonal pyramids and an edgeedge with one LaO7 hexagonal pyramid. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on La2(GeO3)3 by Materials Project

La2(GeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first 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 2.33–2.82 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 2.37–2.98 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO4 tetrahedra, corners with two equivalent GeO5 trigonal bipyramids, and edges with two equivalent GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.89–2.04 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share corners with two equivalent GeO6 octahedra and an edgeedge with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ge–O bond distances ranging from 1.82–1.97 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two La3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on La15Ge9O by Materials Project

La15Ge9O crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded to six Ge atoms to form a mixture of distorted edge, face, and corner-sharing LaGe6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of La–Ge bond distances ranging from 3.19–3.33 Å. In the second La site, La is bonded in a distorted single-bond geometry to five Ge and one O atom. There are a spread of La–Ge bond distances ranging from 3.14–3.91 Å. The La–O bond length is 2.67 Å. In the third La site, La is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of La–Ge bond distances ranging from 3.14–3.33 Å. In the fourth La site, La is bonded in a distorted single-bond geometry to four Ge and one O atom. There are a spread of La–Ge bond distances ranging from 3.14–3.28 Å. The La–O bond length is 2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine La atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms. O is bonded in an octahedral geometry to six La atoms.

36 MATERIALS SCIENCE↗

Materials Data on La4GeO8 by Materials Project

La4GeO8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.79 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.95 Å. In the third La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one GeO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.43–2.61 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.60 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.89 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.84 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one LaO7 pentagonal bipyramid. There is three shorter (1.78 Å) and one longer (1.81 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form distorted OLa4 tetrahedra that share corners with five OLa3Ge tetrahedra, corners with three OLa3Ge trigonal pyramids, and edges with four OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three La3+ and one Ge4+ atom to form distorted OLa3Ge tetrahedra that share corners with ten OLa4 tetrahedra, a cornercorner with one OLa3Ge trigonal pyramid, edges with two equivalent OLa4 tetrahedra, and an edgeedge with one OLa3Ge trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with six OLa3Ge tetrahedra, corners with three OLa3Ge trigonal pyramids, and edges with four OLa4 tetrahedra. In the sixth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with five OLa3Ge tetrahedra, corners with three OLa3Ge trigonal pyramids, and edges with four OLa4 tetrahedra. In the seventh O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with ten OLa3Ge tetrahedra, corners with two OLa3Ge trigonal pyramids, and edges with four OLa4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded to four La3+ atoms to form distorted OLa4 tetrahedra that share corners with six OLa3Ge tetrahedra, corners with three OLa3Ge trigonal pyramids, and edges with four OLa4 tetrahedra. In the tenth O2- site, O2- is bonded to three La3+ and one Ge4+ atom to form distorted OLa3Ge trigonal pyramids that share corners with eleven OLa4 tetrahedra and an edgeedge with one OLa3Ge tetrahedra. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with eight OLa4 tetrahedra, corners with two OLa3Ge trigonal pyramids, and edges with five OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded to three La3+ and one Ge4+ atom to form distorted corner-sharing OLa3Ge trigonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on La5Ge3O by Materials Project

La5Ge3O crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Ge and two equivalent O atoms. There are a spread of La–Ge bond distances ranging from 3.11–3.64 Å. Both La–O bond lengths are 2.65 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All La–Ge bond lengths are 3.24 Å. Ge is bonded in a 9-coordinate geometry to nine La atoms. O is bonded to six equivalent La atoms to form face-sharing OLa6 octahedra.

36 MATERIALS SCIENCE↗