Materials Data on Cd3B4(PbO4)3 by Materials Project
Pb3Cd3(BO3)4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.50 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one B3+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+, one B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+, one B3+, and one Pb2+ atom.