Materials Data on Cs3Eu(Si2O5)3 by Materials Project

Abstract

Cs3Eu(Si2O5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.79 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.55 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 2.31–2.38 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Eu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Cs1+, one Eu3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Eu3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Eu3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Eu3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Eu3+, and one Si4+ atom.