DOI: 10.17188/1655318
title: Materials Data on K2SrTh2(MoO4)6 by Materials Project

description: K2SrTh2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.69–3.04 Å. In the second 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 2.65–3.01 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.98 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.54 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.31–2.51 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.36 Å. In the second Mo6+ site, Mo6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.19 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.31 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.28 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.40 Å. In the sixth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.36 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Th4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Th4+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Th4+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded to one K1+, two equivalent Th4+, and one Mo6+ atom to form distorted OKTh2Mo tetrahedra that share a cornercorner with one OKMo3 tetrahedra and an edgeedge with one OKTh2Mo tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Th4+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Th4+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sr2+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded to one K1+ and three Mo6+ atoms to form distorted corner-sharing OKMo3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo6+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Th4+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Th4+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sr2+, and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sr2+, and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Th4+, and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Mo6+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sr2+, and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Mo6+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Th4+, and one Mo6+ atom.