DOI: 10.17188/1283007
title: Materials Data on YbBiO3 by Materials Project

description: BiYbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one YbO5 square pyramid, a cornercorner with one YbO5 trigonal bipyramid, an edgeedge with one YbO6 octahedra, and edges with two BiO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Yb–O bond distances ranging from 2.31–2.56 Å. In the second Yb3+ site, Yb3+ is bonded to five O2- atoms to form distorted YbO5 square pyramids that share a cornercorner with one BiO6 octahedra, corners with two YbO6 octahedra, a cornercorner with one BiO5 square pyramid, edges with two BiO6 octahedra, and an edgeedge with one YbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–69°. There are a spread of Yb–O bond distances ranging from 2.23–2.56 Å. In the third Yb3+ site, Yb3+ is bonded to five O2- atoms to form distorted YbO5 trigonal bipyramids that share a cornercorner with one YbO6 octahedra, corners with three BiO6 octahedra, a cornercorner with one BiO5 square pyramid, an edgeedge with one YbO6 octahedra, and an edgeedge with one YbO5 square pyramid. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Yb–O bond distances ranging from 2.24–2.47 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.63 Å. In the fifth Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one YbO5 square pyramid, a cornercorner with one BiO5 square pyramid, an edgeedge with one YbO6 octahedra, an edgeedge with one BiO6 octahedra, and an edgeedge with one YbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of Yb–O bond distances ranging from 2.24–2.62 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 2.32–2.51 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.60 Å. In the eighth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.57 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three BiO6 octahedra, a cornercorner with one YbO5 trigonal bipyramid, an edgeedge with one YbO6 octahedra, an edgeedge with one YbO5 square pyramid, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Bi–O bond distances ranging from 2.09–2.26 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one YbO6 octahedra, corners with two BiO6 octahedra, a cornercorner with one YbO5 square pyramid, a cornercorner with one BiO5 square pyramid, and an edgeedge with one YbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Bi–O bond distances ranging from 2.10–2.24 Å. In the third Bi3+ site, Bi3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.04–2.30 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share a cornercorner with one YbO6 octahedra, corners with three BiO6 octahedra, a cornercorner with one YbO5 square pyramid, a cornercorner with one YbO5 trigonal bipyramid, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–69°. There are a spread of Bi–O bond distances ranging from 2.22–2.37 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 2.08–2.70 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one YbO6 octahedra, corners with two BiO6 octahedra, a cornercorner with one BiO5 square pyramid, a cornercorner with one YbO5 trigonal bipyramid, and an edgeedge with one YbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Bi–O bond distances ranging from 2.07–2.28 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three BiO6 octahedra, a cornercorner with one BiO5 square pyramid, a cornercorner with one YbO5 trigonal bipyramid, and an edgeedge with one YbO5 square pyramid. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Bi–O bond distances ranging from 2.07–2.23 Å. In the eighth 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 2.06–3.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form distorted OYb3Bi tetrahedra that share corners with ten OYb3Bi tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, and edges with two OYbBi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 trigonal pyramids that share corners with eight OYbBi3 tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, edges with three OYb3Bi tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with eight OYbBi3 tetrahedra, corners with two OYbBi3 trigonal pyramids, edges with two OYb3Bi tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with eight OYb3Bi tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, edges with two OYb3Bi tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the sixth O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form distorted OYb3Bi tetrahedra that share corners with eleven OYb3Bi tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, and edges with two OYb3Bi tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Yb3+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 tetrahedra that share corners with seven OYbBi3 tetrahedra, corners with two OYbBi3 trigonal pyramids, and edges with three OYb3Bi tetrahedra. In the ninth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 trigonal pyramids that share corners with nine OYbBi3 tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, edges with three OYb3Bi tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the tenth O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form distorted OYb3Bi tetrahedra that share corners with ten OYb3Bi tetrahedra, corners with two OYbBi3 trigonal pyramids, and edges with three OYb3Bi tetrahedra. In the eleventh O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with nine OYb3Bi tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, edges with five OYbBi3 tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with ten OYb3Bi tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, edges with two OYb3Bi tetrahedra, and edges with two OYbBi3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 trigonal pyramids that share corners with eight OYbBi3 tetrahedra, corners with two OYbBi3 trigonal pyramids, and edges with four OYb3Bi tetrahedra. In the fourteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 tetrahedra that share corners with nine OYb3Bi tetrahedra, corners with two OYbBi3 trigonal pyramids, edges with three OYb3Bi tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form OYbBi3 tetrahedra that share corners with five OYb3Bi tetrahedra, corners with two OYbBi3 trigonal pyramids, and edges with five OYbBi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with ten OYbBi3 tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, and edges with three OYb3Bi tetrahedra. In the seventeenth O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with nine OYb3Bi tetrahedra, edges with four OYbBi3 tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form OYbBi3 tetrahedra that share corners with six OYbBi3 tetrahedra, corners with two OYbBi3 trigonal pyramids, and edges with four OYb3Bi tetrahedra. In the nineteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 tetrahedra that share corners with nine OYbBi3 tetrahedra, corners with three OYbBi3 trigonal pyramids, and edges with three OYb3Bi tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Yb3+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with eleven OYbBi3 tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, edges with two OYb3Bi tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with nine OYb3Bi tetrahedra, corners with two OYbBi3 trigonal pyramids, edges with four OYb3Bi tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form distorted OYb3Bi tetrahedra that share corners with nine OYb3Bi tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, edges with three OYbBi3 tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms.