Materials Data on La2TaCl3O4 by Materials Project

Abstract

La2TaO4Cl3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.43 Å) and two longer (2.48 Å) La–O bond lengths. There are a spread of La–Cl bond distances ranging from 3.09–3.23 Å. In the second La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both La–O bond lengths are 2.30 Å. There are a spread of La–Cl bond distances ranging from 3.01–3.22 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.44 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.29 Å. In the fourth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and four equivalent Cl1- atoms. Both La–O bond lengths are 2.32 Å. All La–Cl bond lengths are 2.99 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.89–1.99 Å. In the second Ta5+ site, Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.87–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent 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 2-coordinate geometry to three La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.