Materials Data on Rb2LuSi4O10F by Materials Project

Abstract

Rb2LuSi4O10F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.98–3.37 Å. The Rb–F bond length is 3.01 Å. In the second 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 2.91–3.35 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to nine O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.95–3.47 Å. The Rb–F bond length is 3.03 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.99–3.48 Å. The Rb–F bond length is 3.20 Å. Lu3+ is bonded to four O2- and two F1- atoms to form LuO4F2 octahedra that share corners with two equivalent LuO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Lu–O bond distances ranging from 2.18–2.21 Å. There are one shorter (2.17 Å) and one longer (2.22 Å) Lu–F bond lengths. There are four 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 LuO4F2 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 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LuO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LuO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is one shorter (1.59 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LuO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Lu3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Lu3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Lu3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Lu3+, and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Lu3+ atoms.