Materials Data on K9Y3Si12(O16F)2 by Materials Project

Abstract

K9Y3Si12(O16F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.81–3.00 Å. The K–F bond length is 2.60 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to seven O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.86–3.37 Å. The K–F bond length is 2.64 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.80–3.34 Å. The K–F bond length is 2.59 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.94–3.37 Å. Both K–F bond lengths are 2.74 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.96 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.27–2.29 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.24–2.38 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 corners with three YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. 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 a cornercorner with one YO6 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 1.59–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. 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 YO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is two shorter (1.61 Å) and two longer (1.68 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Y3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Y3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Y3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Y3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Y3+, and one Si4+ atom. F1- is bonded in a distorted see-saw-like geometry to four K1+ atoms.