Materials Data on KLaTa2O7 by Materials Project

Abstract

KLaTa2O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.70 Å) and four longer (3.02 Å) K–O bond lengths. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.68–2.77 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.79–2.33 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.28 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded to four equivalent La3+ and two Ta5+ atoms to form a mixture of distorted corner and edge-sharing OLa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 1°.