Materials Data on La5Ti6S3(ClO5)3 by Materials Project

Abstract

La5Ti6S3Cl3O15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to two equivalent S2-, six O2-, and two equivalent Cl1- atoms. Both La–S bond lengths are 3.21 Å. There are a spread of La–O bond distances ranging from 2.55–2.79 Å. Both La–Cl bond lengths are 2.84 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.56 Å) and four longer (2.58 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.59 Å) and four longer (2.61 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to three S2-, six O2-, and one Cl1- atom. There are two shorter (2.80 Å) and one longer (3.12 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.65–2.87 Å. The La–Cl bond length is 3.26 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to one S2-, six O2-, and one Cl1- atom. The La–S bond length is 2.86 Å. There are a spread of La–O bond distances ranging from 2.46–2.73 Å. The La–Cl bond length is 2.91 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There is three shorter (1.86 Å) and two longer (2.05 Å) Ti–O bond length. The Ti–Cl bond length is 2.69 Å. In the second Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. The Ti–S bond length is 2.42 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedral tilt angles are 44°. The Ti–S bond length is 2.35 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ti–O bond distances ranging from 1.85–2.04 Å. The Ti–Cl bond length is 2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two La3+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and one Ti4+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two La3+ and one Ti4+ atom.