Materials Data on CsTiAsO5 by Materials Project

Abstract

CsTiOAsO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.87–3.36 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of Ti–O bond distances ranging from 1.77–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of Ti–O bond distances ranging from 1.82–2.10 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.70 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cs1+, one Ti4+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Ti4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one As5+ atom.