Materials Data on CsNaEuNb5O15 by Materials Project

Abstract

CsNaEuNb5O15 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.41–3.47 Å. Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.62 Å. Eu3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Eu–O bond distances ranging from 2.45–2.80 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Nb–O bond distances ranging from 1.91–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Nb–O bond distances ranging from 1.83–2.15 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Eu3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OEu2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Eu3+, and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Eu3+, and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Eu3+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Nb5+ atoms to form distorted corner-sharing ONa2Nb2 tetrahedra.