Materials Data on Gd3(BiO4)2 by Materials Project

Abstract

Gd3(BiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.18–2.51 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent GdO7 hexagonal pyramids, edges with two equivalent BiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Gd–O bond distances ranging from 2.38–2.44 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent GdO7 hexagonal pyramids, edges with two equivalent BiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Gd–O bond distances ranging from 2.34–2.44 Å. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.61 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one GdO7 hexagonal pyramid, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent GdO7 hexagonal pyramids, edges with two equivalent BiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Bi+3.50+ atom to form distorted OGd3Bi trigonal pyramids that share corners with twelve OGd2Bi2 tetrahedra, corners with two equivalent OGd3Bi trigonal pyramids, edges with three OGd3Bi tetrahedra, and an edgeedge with one OGd3Bi trigonal pyramid. In the second O2- site, O2- is bonded to two Gd3+ and two equivalent Bi+3.50+ atoms to form OGd2Bi2 tetrahedra that share corners with seven OGd2Bi2 tetrahedra, corners with four OGd3Bi trigonal pyramids, edges with three OGd2Bi2 tetrahedra, and edges with two equivalent OGd3Bi trigonal pyramids. In the third O2- site, O2- is bonded to three Gd3+ and one Bi+3.50+ atom to form distorted OGd3Bi tetrahedra that share corners with seven OGd3Bi tetrahedra, corners with four OGd3Bi trigonal pyramids, edges with three OGdBi3 tetrahedra, and edges with two equivalent OGd3Bi trigonal pyramids. In the fourth O2- site, O2- is bonded to three Gd3+ and one Bi+3.50+ atom to form distorted OGd3Bi trigonal pyramids that share corners with twelve OGd2Bi2 tetrahedra, corners with two equivalent OGd3Bi trigonal pyramids, edges with three OGd3Bi tetrahedra, and an edgeedge with one OGd3Bi trigonal pyramid. In the fifth O2- site, O2- is bonded to one Gd3+ and three Bi+3.50+ atoms to form OGdBi3 tetrahedra that share corners with nine OGd2Bi2 tetrahedra, corners with four OGd3Bi trigonal pyramids, and edges with four OGd3Bi tetrahedra. In the sixth O2- site, O2- is bonded to three Gd3+ and one Bi+3.50+ atom to form OGd3Bi tetrahedra that share corners with nine OGd2Bi2 tetrahedra, corners with four OGd3Bi trigonal pyramids, edges with four OGdBi3 tetrahedra, and an edgeedge with one OGd3Bi trigonal pyramid. In the seventh O2- site, O2- is bonded to three Gd3+ and one Bi+3.50+ atom to form OGd3Bi tetrahedra that share corners with nine OGd2Bi2 tetrahedra, corners with four OGd3Bi trigonal pyramids, edges with four OGd3Bi tetrahedra, and an edgeedge with one OGd3Bi trigonal pyramid. In the eighth O2- site, O2- is bonded to two Gd3+ and two equivalent Bi+3.50+ atoms to form distorted OGd2Bi2 tetrahedra that share corners with nine OGd3Bi tetrahedra, corners with four OGd3Bi trigonal pyramids, and edges with four OGdBi3 tetrahedra.