DOI: 10.17188/1715882
title: Materials Data on Rb2ScSi4O10F by Materials Project

description: Rb2ScSi4O10F 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 2.93–3.33 Å. The Rb–F bond length is 3.02 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.16 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to four equivalent O2- and one F1- atom. There are two shorter (2.91 Å) and two longer (2.97 Å) Rb–O bond lengths. The Rb–F bond length is 2.99 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.09 Å. Sc3+ is bonded to four O2- and two F1- atoms to form ScO4F2 octahedra that share corners with two equivalent ScO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are two shorter (2.09 Å) and two longer (2.11 Å) Sc–O bond lengths. There are one shorter (2.11 Å) and one longer (2.17 Å) Sc–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 ScO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. 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 ScO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. 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 ScO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. 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 ScO4F2 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 bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one 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 two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one 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 bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Sc3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sc3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sc3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Sc3+, 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 Sc3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms.