Materials Data on CsThMo2ClO8 by Materials Project
CsTh(MoO4)2Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.67 Å. There are a spread of Cs–Cl bond distances ranging from 3.53–3.71 Å. Th4+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Th–O bond distances ranging from 2.40–2.45 Å. The Th–Cl bond length is 2.84 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.19 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Th4+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.44 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, one Mo6+, and two equivalent Cl1- atoms. There are one shorter (3.46 Å) and one longer (3.61 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Th4+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.17 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Th4+, and six O2- atoms.