Materials Data on K3HoSi3O10 by Materials Project

Abstract

K3HoSi3O10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to eleven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.75–3.07 Å. Ho is bonded to six O atoms to form HoO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.20–2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Ho, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to three K, one Ho, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two K, one Ho, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Ho, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to four K and one Si atom.