Materials Data on Lu2Sb2O7 by Materials Project

Abstract

Lu2Sb2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.29–2.87 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.14 Å) and four longer (2.33 Å) Lu–O bond lengths. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.66 Å. In the fourth Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.29–2.86 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.66 Å. In the sixth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.14 Å) and four longer (2.33 Å) Lu–O bond lengths. In the seventh Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.65 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 63–64°. There are a spread of Sb–O bond distances ranging from 2.29–2.40 Å. In the second Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.09–2.70 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 37–63°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 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 37–64°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 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 37–64°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. In the sixth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Sb–O bond distances ranging from 2.29–2.38 Å. In the seventh Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.09–2.70 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Sb4+ atom to form distorted OLu3Sb tetrahedra that share corners with six OLu2Sb2 tetrahedra and edges with four OLu3Sb tetrahedra. In the second O2- site, O2- is bonded to two Lu3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Lu3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OLu3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Lu3+ and two Sb4+ atoms. In the seventh O2- site, O2- is bonded to three Lu3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OLu3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Lu3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Lu3+ and two Sb4+ atoms. In the eleventh O2- site, O2- is bonded to two Lu3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Lu3+ and one Sb4+ atom to form a mixture of distorted edge and corner-sharing OLu3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Lu3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Sb2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Lu3+ and two Sb4+ atoms to form distorted OLu2Sb2 tetrahedra that share corners with ten OLu3Sb tetrahedra and edges with three OLu2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Lu3+ and two Sb4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the nineteenth O2- site, O2- is bonded to two Lu3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Sb2 tetrahedra. In the twentieth O2- site, O2- is bonded to three Lu3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OLu3Sb tetrahedra. In the twenty-first O2- site, O2- is bonded to three Lu3+ and one Sb4+ atom to form a mixture of distorted edge and corner-sharing OLu3Sb tetrahedra.