Materials Data on La2ThTa(ClO2)3 by Materials Project

Abstract

ThLa2Ta(O2Cl)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.62 Å. There are a spread of Th–Cl bond distances ranging from 3.08–3.12 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.73 Å. There are one shorter (3.05 Å) and three longer (3.12 Å) Th–Cl bond lengths. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.77 Å. There are three shorter (3.08 Å) and one longer (3.09 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.60 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.10 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.69 Å. There are a spread of La–Cl bond distances ranging from 2.98–3.10 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.41–2.73 Å. There are two shorter (3.05 Å) and two longer (3.10 Å) La–Cl bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (2.00 Å) and four longer (2.02 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (1.99 Å) and four longer (2.02 Å) Ta–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, one Ta5+, and one Cl1- atom. The O–Cl bond length is 3.08 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the third O2- site, O2- is bonded to three La3+ and one Ta5+ atom to form distorted OLa3Ta tetrahedra that share corners with two equivalent OLa2ThTaCl tetrahedra and edges with three OLa3Ta tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Th4+, one La3+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded to one Th4+, two La3+, one Ta5+, and one Cl1- atom to form distorted OLa2ThTaCl tetrahedra that share corners with two equivalent OLa3Ta tetrahedra, edges with two OLa3Ta tetrahedra, and a faceface with one OLa2ThTaCl tetrahedra. The O–Cl bond length is 3.05 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Th4+ and three La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Th4+ and three La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Th4+, two La3+, and four O2- atoms.