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 four 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 2.29–2.71 Å. There are a spread of Th–Cl bond distances ranging from 3.04–3.14 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 2.30–2.69 Å. There are a spread of Th–Cl bond distances ranging from 3.04–3.10 Å. In the third 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 2.30–2.68 Å. There are a spread of Th–Cl bond distances ranging from 3.04–3.12 Å. In the fourth 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 2.30–2.63 Å. There are a spread of Th–Cl bond distances ranging from 3.04–3.13 Å. There are eight 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 2.42–2.74 Å. There are a spread of La–Cl bond distances ranging from 3.05–3.12 Å. 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 2.44–2.74 Å. There are a spread of La–Cl bond distances ranging from 3.04–3.11 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 2.45–2.78 Å. There are two shorter (3.06 Å) and two longer (3.12 Å) La–Cl bond lengths. 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 2.41–2.72 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.12 Å. In the fifth 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 2.45–2.67 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.09 Å. In the sixth 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 2.42–2.74 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.12 Å. In the seventh 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 2.43–2.69 Å. There are a spread of La–Cl bond distances ranging from 3.00–3.10 Å. In the eighth 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 2.44–2.71 Å. There are a spread of La–Cl bond distances ranging from 3.04–3.09 Å. There are four 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 (1.99 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 a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the third Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the fourth 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. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Th4+, one La3+, one Ta5+, and one Cl1- atom. The O–Cl bond length is 3.07 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 in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Ta5+ atom to form distorted edge-sharing OLa3Ta tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded to three La3+ and one Ta5+ atom to form distorted edge-sharing OLa3Ta tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Th4+, one La3+, one Ta5+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the thirteenth 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 3.10 Å. In the fourteenth 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 3.13 Å. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Th4+, one La3+, and one Ta5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ta5+ atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Th4+, one La3+, and four O2- atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Th4+, one La3+, and four O2- atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Th4+ and three La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two La3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Th4+ and three La3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.