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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er2Ge2O7 by Materials Project

Er2Ge2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with five equivalent GeO4 tetrahedra, edges with five equivalent ErO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.22–2.54 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent ErO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, and an edgeedge with one ErO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Er3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2GeO5 by Materials Project

Er2GeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.25–2.78 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.54 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Er3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Er3+ and one Ge4+ atom to form distorted OEr3Ge tetrahedra that share corners with three OEr3Ge tetrahedra and edges with two equivalent OEr4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Er3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with five OEr3Ge tetrahedra and edges with three OEr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4(GeO5)3 by Materials Project

Er4(GeO5)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.27–2.58 Å. In the second Er site, Er is bonded to seven O atoms to form ErO7 pentagonal bipyramids that share a cornercorner with one ErO7 pentagonal bipyramid, corners with two equivalent GeO4 tetrahedra, and edges with two equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.23–2.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. All Ge–O bond lengths are 1.92 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ge–O bond distances ranging from 1.75–1.78 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Er and one Ge atom. In the second O site, O is bonded in a trigonal planar geometry to two Er and one Ge atom. In the third O site, O is bonded to two equivalent Er and two equivalent Ge atoms to form distorted corner-sharing OEr2Ge2 tetrahedra. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Er atoms. In the fifth O site, O is bonded in a water-like geometry to two equivalent Er atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Er atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Er and two Ge atoms.

36 MATERIALS SCIENCE↗