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DOE OSTI2020

Materials Data on YbBiO3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Bi3O5)4 by Materials Project

Yb(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Yb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.91 Å) Yb–O bond lengths. Bi+3.17+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Yb2+ and three equivalent Bi+3.17+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.17+ atoms. In the third O2- site, O2- is bonded to one Yb2+ and three equivalent Bi+3.17+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb7Bi17O36 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbBiO3 by Materials Project

BiYbO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with three equivalent BiO6 octahedra, corners with six equivalent YbO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are three shorter (2.33 Å) and three longer (2.44 Å) Yb–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, corners with three equivalent YbO6 pentagonal pyramids, edges with three equivalent YbO6 pentagonal pyramids, and a faceface with one YbO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 42°. There are three shorter (2.22 Å) and three longer (2.31 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Yb3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗