Materials Data on BaLa2Te5O14 by Materials Project

Abstract

BaLa2Te5O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.13 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.67 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.69 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.92 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.20 Å) Te–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent La3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded to one Ba2+, two equivalent La3+, and one Te4+ atom to form distorted corner-sharing OBaLa2Te tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one La3+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Te4+ atom.