Materials Data on Dy2Sb2O7 by Materials Project

Abstract

Dy2Sb2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.63 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.19–2.39 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.57 Å. In the fourth Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.62 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.56 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.20 Å) and four longer (2.38 Å) Dy–O bond lengths. In the seventh Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.57 Å. There are seven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Sb–O bond distances ranging from 2.25–2.38 Å. In the second Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.53 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Sb–O bond distances ranging from 2.25–2.38 Å. In the seventh Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.52 Å) Sb–O bond lengths. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form ODy3Sb tetrahedra that share corners with six ODy2Sb2 tetrahedra and edges with four ODy3Sb tetrahedra. In the second O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form distorted ODy2Sb2 tetrahedra that share corners with ten ODy2Sb2 tetrahedra and edges with three ODy3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of corner and edge-sharing ODy3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Sb4+ atom. In the seventh O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of corner and edge-sharing ODy3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form a mixture of distorted corner and edge-sharing ODy2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Sb4+ atom. In the eleventh O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form a mixture of distorted corner and edge-sharing ODy2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of corner and edge-sharing ODy3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form distorted ODy2Sb2 tetrahedra that share corners with eight ODy2Sb2 tetrahedra and edges with three ODy3Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form distorted ODy2Sb2 tetrahedra that share corners with ten ODy3Sb tetrahedra and edges with three ODy2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Sb4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the nineteenth O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form a mixture of distorted corner and edge-sharing ODy2Sb2 tetrahedra. In the twentieth O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of corner and edge-sharing ODy3Sb tetrahedra. In the twenty-first O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of corner and edge-sharing ODy3Sb tetrahedra.