Materials Data on P3Pb5IO12 by Materials Project
Pb5P3O12I crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–2.93 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.73 Å. Both Pb–I bond lengths are 3.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent IPb6O6 cuboctahedra. There are a spread of P–O bond distances ranging from 1.55–1.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one I1- atom. The O–I bond length is 3.48 Å. I1- is bonded to six equivalent Pb2+ and six equivalent O2- atoms to form IPb6O6 cuboctahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent IPb6O6 cuboctahedra.