DOI: 10.17188/1743138
title: Materials Data on Nb16Bi47O111 by Materials Project

description: Nb16Bi47O111 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.49 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.63 Å. In the fifth Nb site, Nb is bonded to five O atoms to form distorted NbO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra and a cornercorner with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Nb–O bond distances ranging from 1.83–2.15 Å. In the sixth Nb site, Nb is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.10 Å. In the seventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO5 trigonal bipyramid, corners with two BiO5 trigonal bipyramids, and an edgeedge with one BiO5 square pyramid. There are a spread of Nb–O bond distances ranging from 1.91–2.20 Å. In the eighth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra and a cornercorner with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–65°. There are a spread of Nb–O bond distances ranging from 1.89–2.55 Å. There are twenty-five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.72 Å. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.78 Å. In the third Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.79 Å. In the fourth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.76 Å. In the fifth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, corners with two equivalent BiO5 trigonal bipyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Bi–O bond distances ranging from 2.21–2.57 Å. In the sixth Bi site, Bi is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.80 Å. In the seventh Bi site, Bi is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.81 Å. In the eighth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra and a cornercorner with one BiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Bi–O bond distances ranging from 2.15–2.64 Å. In the ninth Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.32 Å. In the tenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.63 Å. In the eleventh Bi site, Bi is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.46 Å. In the twelfth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.75 Å. In the thirteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.83 Å. In the fourteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.63 Å. In the fifteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.51 Å. In the sixteenth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.19 Å) and two longer (2.49 Å) Bi–O bond lengths. In the seventeenth Bi site, Bi is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.17 Å) and two longer (2.34 Å) Bi–O bond lengths. In the eighteenth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one BiO5 square pyramid, and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Bi–O bond distances ranging from 2.26–2.52 Å. In the nineteenth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.78 Å. In the twentieth Bi site, Bi is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.48 Å. In the twenty-first Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra, corners with two equivalent BiO5 square pyramids, and corners with two BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.22–2.46 Å. In the twenty-second Bi site, Bi is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.43 Å. In the twenty-third Bi site, Bi is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.56 Å. In the twenty-fourth Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.47 Å. In the twenty-fifth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.68 Å. There are fifty-eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Nb and one Bi atom. In the second O site, O is bonded in a 2-coordinate geometry to one Nb and two Bi atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to one Nb and two Bi atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two Nb and one Bi atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Nb and one Bi atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Nb and two Bi atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Nb and two Bi atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Nb and two Bi atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Nb and two Bi atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Nb and two Bi atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Nb and three Bi atoms. In the twelfth O site, O is bonded to one Nb and three Bi atoms to form distorted ONbBi3 trigonal pyramids that share a cornercorner with one OBi4 tetrahedra, an edgeedge with one OBi4 tetrahedra, and an edgeedge with one ONbBi3 trigonal pyramid. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Nb, one Bi, and one O atom. The O–O bond length is 1.47 Å. In the fourteenth O site, O is bonded in a distorted linear geometry to one Nb and one Bi atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Nb and two Bi atoms. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Nb and two Bi atoms. In the seventeenth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Nb and two Bi atoms. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one Nb and two Bi atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to four Bi atoms. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to two Bi and one O atom. The O–O bond length is 1.47 Å. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one Bi atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Nb and two Bi atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Nb and two Bi atoms. In the twenty-eighth O site, O is bonded to four Bi atoms to form corner-sharing OBi4 tetrahedra. In the twenty-ninth O site, O is bonded to four Bi atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to two Nb atoms. In the thirty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Nb and one Bi atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to one Nb and two Bi atoms. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-fifth O site, O is bonded in a trigonal non-coplanar geometry to one Nb and two Bi atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to two Nb and one Bi atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to two Nb and one Bi atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to one Nb and three Bi atoms. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the fortieth O site, O is bonded to four Bi atoms to form a mixture of distorted corner and edge-sharing OBi4 trigonal pyramids. In the forty-first O site, O is bonded in a trigonal non-coplanar geometry to one Nb and two Bi atoms. In the forty-second O site, O is bonded to four Bi atoms to form distorted OBi4 tetrahedra that share a cornercorner with one OBi4 tetrahedra and corners with two ONbBi3 trigonal pyramids. In the forty-third O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the forty-fourth O site, O is bonded in a single-bond geometry to one Nb atom. In the forty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Nb and two Bi atoms. In the forty-sixth O site, O is bonded in a bent 120 degrees geometry to one Nb and one Bi atom. In the forty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the forty-eighth O site, O is bonded in a trigonal planar geometry to one Nb, one Bi, and one O atom. In the forty-ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Bi atoms. In the fiftieth O site, O is bonded in a distorted trigonal planar geometry to one Nb and two Bi atoms. In the fifty-first O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifty-second O site, O is bonded to one Nb and three Bi atoms to for