Materials Data on Nb2Bi3Pb2ClO11 by Materials Project

Bi3Pb2Nb2O11Cl crystallizes in the tetragonal P4/mmm 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 1.81–2.29 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (3.06 Å) Pb–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing BiO12 cuboctahedra. There are eight shorter (2.71 Å) and four longer (2.79 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–Cl bond lengths are 3.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Nb5+ and four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONb2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.