Materials Data on Dy2Ge2O7 by Materials Project

Abstract

Dy2Ge2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with five GeO4 tetrahedra, an edgeedge with one DyO7 pentagonal bipyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.25–2.42 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.84 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.32–2.60 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with seven GeO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.24–2.40 Å. There are four 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 DyO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one DyO6 octahedra, corners with two equivalent DyO7 pentagonal bipyramids, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent DyO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one DyO6 octahedra, corners with two equivalent DyO7 pentagonal bipyramids, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ge–O bond distances ranging from 1.75–1.89 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing ODy3Ge tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded to three Dy3+ and one Ge4+ atom to form distorted corner-sharing ODy3Ge tetrahedra. 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 Dy3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Ge4+ atoms.