Materials Data on KSr6Sc(SiO4)4 by Materials Project
KSr6Sc(SiO4)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.15 Å. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.73 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.04 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.93 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.16 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 a cornercorner with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, three Sr2+, one Sc3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three Sr2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, four Sr2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Sr2+, one Sc3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, four Sr2+, and one Si4+ atom.