Materials Data on TiBi8W(ClO8)2 by Materials Project

Abstract

TiWBi8(O8Cl)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of W–O bond distances ranging from 1.86–2.03 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.40–3.50 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.22 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.42–3.48 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are one shorter (2.17 Å) and two longer (2.25 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. Cl1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms.