Materials Data on La2Ta3(SeO4)2 by Materials Project

Abstract

La2Ta3(SeO4)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (2.97 Å) and one longer (3.09 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.52–2.66 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. Both La–Se bond lengths are 3.11 Å. There are a spread of La–O bond distances ranging from 2.56–2.63 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.85–2.37 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to four Se2- and two equivalent O2- atoms. There are two shorter (2.57 Å) and two longer (2.76 Å) Ta–Se bond lengths. Both Ta–O bond lengths are 2.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ta+4.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms.