Materials Data on Pr2Ta3(SeO4)2 by Materials Project

Abstract

Pr2Ta3Se2O8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.53–2.61 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (2.96 Å) and one longer (3.07 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.50–2.64 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 1.85–2.38 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 Pr3+ and two equivalent Ta+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Ta+4.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Ta+4.67+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Ta+4.67+ atoms.