Materials Data on NaLa2TaTi2O12 by Materials Project

Abstract

NaLa2Ti2TaO12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaLa2Ti2TaO12 sheet oriented in the (0, 0, 1) direction. Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.78 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.15 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.80 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ti–O bond distances ranging from 1.90–1.99 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.46 Å. Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.76–2.41 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ta atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Na and one Ti atom. In the third O site, O is bonded to four equivalent La, one Ti, and one Ta atom to form a mixture of distorted edge and corner-sharing OLa4TaTi octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fourth O site, O is bonded in a distorted single-bond geometry to four equivalent La and two Ti atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent La and two equivalent Ta atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent La and two equivalent Ta atoms. In the seventh O site, O is bonded to two equivalent La and two equivalent Ti atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the eighth O site, O is bonded to two equivalent La and two equivalent Ti atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 trigonal pyramids. In the ninth O site, O is bonded in a T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na and one O atom. In the eleventh O site, O is bonded in a distorted linear geometry to four La and two equivalent Ti atoms. In the twelfth O site, O is bonded in a distorted linear geometry to four La and two equivalent Ti atoms.