Materials Data on La4GeO8 by Materials Project

Abstract

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.