Materials Data on Cs4PbO3 by Materials Project

Abstract

Cs4PbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.80–3.32 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.83–3.56 Å. In the fourth Cs1+ site, Cs1+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.82–3.61 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.64 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.64 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.42 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.41 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.36 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (3.12 Å) and two longer (3.35 Å) Cs–O bond lengths. In the eleventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.53 Å. In the twelfth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.54 Å. In the thirteenth Cs1+ site, Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.12 Å. In the fourteenth Cs1+ site, Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.13 Å. In the fifteenth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.78–2.96 Å. In the sixteenth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.78–2.96 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.25 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.26 Å. In the third Pb2+ site, Pb2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.20 Å) and one longer (2.25 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.20 Å) and one longer (2.25 Å) Pb–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the third O2- site, O2- is bonded to five Cs1+ and one Pb2+ atom to form distorted corner-sharing OCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 43–44°. In the fourth O2- site, O2- is bonded to five Cs1+ and one Pb2+ atom to form distorted corner-sharing OCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 43–44°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom.