Materials Data on K3Ho(SiO3)3 by Materials Project

Abstract

K3Ho(SiO3)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first 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 2.81–2.95 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.95 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.13–3.34 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.79 Å) and two longer (2.80 Å) K–O bond lengths. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.23–2.29 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 corners with two equivalent HoO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. 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 distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ho3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ho3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom.