Materials Data on TiPb2Se2ClO7F by Materials Project

Abstract

TiPb2Se2O7ClF crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ti4+ is bonded to five O2- and one F1- atom to form corner-sharing TiO5F octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.81–2.19 Å. The Ti–F bond length is 1.91 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.55–2.72 Å. The Pb–Cl bond length is 3.02 Å. In the second Pb4+ site, Pb4+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.79 Å. There are one shorter (2.93 Å) and one longer (3.13 Å) Pb–Cl bond lengths. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Se2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Pb4+, and one Se2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb4+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb4+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+, one Pb4+, and one Se2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Pb4+ atoms. F1- is bonded in a single-bond geometry to one Ti4+ atom.