Materials Data on Yb7Bi17O36 by Materials Project

Abstract

Bi17Yb7O36 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.60 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.50 Å. In the third Yb3+ site, Yb3+ is bonded to five O2- atoms to form distorted YbO5 trigonal bipyramids that share corners with two BiO6 octahedra, a cornercorner with one BiO4 trigonal pyramid, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Yb–O bond distances ranging from 2.26–2.33 Å. In the fourth Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share a cornercorner with one BiO6 octahedra and a cornercorner with one BiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Yb–O bond distances ranging from 2.23–2.49 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.20–2.48 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.45 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. There are seventeen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.31 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share a cornercorner with one YbO6 pentagonal pyramid and a cornercorner with one YbO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.24 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.26 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.95 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.84 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.80 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.64 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.96 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one YbO5 trigonal bipyramid, and an edgeedge with one YbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Bi–O bond distances ranging from 2.08–2.27 Å. In the tenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Bi–O bond distances ranging from 2.08–2.30 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.45 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.79 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.67 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.73 Å. In the fifteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one YbO6 pentagonal pyramid and a cornercorner with one YbO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.09–2.23 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.46 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.79 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Yb3+ and two Bi3+ atoms to form distorted OYb2Bi2 trigonal pyramids that share corners with nine OYbBi3 tetrahedra and edges with two equivalent OYb2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 tetrahedra that share corners with eight OYbBi3 tetrahedra and a cornercorner with one OYb2Bi2 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Yb3+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded to two Yb3+ and two Bi3+ atoms to form distorted OYb2Bi2 tetrahedra that share corners with three OYbBi3 tetrahedra, edges with three OYb2Bi2 tetrahedra, and edges with two equivalent OYb2Bi2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form OYbBi3 tetrahedra that share corners with four OYbBi3 tetrahedra and edges with four OYb2Bi2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Yb3+ and two Bi3+ atoms to form distorted OYb2Bi2 tetrahedra that share corners with five OYbBi3 tetrahedra, corners with two equivalent OYb2Bi2 trigonal pyramids, and edges with three OYb2Bi2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 tetrahedra that share corners with five OYbBi3 tetrahedra, corners with two equivalent OYb2Bi2 trigonal pyramids, and edges with three OYbBi3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded to two Yb3+ and two Bi3+ atoms to form OYb2Bi2 tetrahedra that share corners with four OYbBi3 tetrahedra, a cornercorner with one OYb2Bi2 trigonal pyramid, and edges with three OYb2Bi2 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Yb3+ and two Bi3+ atoms to form distorted OYb2Bi2 tetrahedra that share corners with four OYbBi3 tetrahedra, corners with two equivalent OYb2Bi2 trigonal pyramids, and edges with three OYb2Bi2 tetrahedra. In the thirty-first O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the thirty-second O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra. In the thirty-third O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Yb3+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra.