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DOE OSTI2020

Materials Data on NbBi3O7 by Materials Project

Bi3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.99–2.25 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with three equivalent BiO7 hexagonal pyramids and corners with six equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three equivalent BiO5 trigonal bipyramids and edges with six equivalent BiO7 hexagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.41–2.57 Å. In the third 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 2.41–2.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nb5+ and three equivalent Bi3+ atoms to form distorted ONbBi3 tetrahedra that share corners with ten ONbBi3 tetrahedra and edges with three equivalent OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with ten OBi4 tetrahedra and edges with three equivalent ONbBi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Nb5+ and three equivalent Bi3+ atoms to form distorted ONbBi3 tetrahedra that share corners with ten ONbBi3 tetrahedra and edges with three equivalent OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NbBi3O7 by Materials Project

Bi3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.48 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.25–2.40 Å. In the second 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 2.36–2.69 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nb5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb5+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with ten OBi4 tetrahedra and edges with three equivalent ONbBi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Nb5+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONbBi3 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗