DOI: 10.17188/1269751
title: Materials Data on K5In3(SiO3)7 by Materials Project

description: K5In3(SiO3)7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.11 Å. In the second 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 2.75–3.27 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.37 Å. In the fourth 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 2.77–3.45 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.25 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five SiO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.15 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.30 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.37 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two InO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. 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 three InO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two InO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two In3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two In3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two In3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Si4+ atoms.