Materials Data on BaNaEu(SiO3)3 by Materials Project

Abstract

NaBaEu(SiO3)3 is Esseneite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.94 Å. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.32–2.44 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent EuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent EuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent EuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Eu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Eu3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Eu3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Eu3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Eu3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Eu3+, and one Si4+ atom.