Materials Data on RbTaGeO5 by Materials Project

Abstract

RbTaGeO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.54 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.54 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two TaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two TaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Ge–O bond distances ranging from 1.72–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two TaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Ta5+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ta5+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ta5+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ta5+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ta5+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ta5+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ta5+ atoms.