Materials Data on Sm2Zr2O7 by Materials Project

Abstract

Sm2Zr2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.62 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.95 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.62 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.96 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Zr–O bond distances ranging from 2.03–2.20 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Zr–O bond distances ranging from 2.01–2.32 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Zr–O bond distances ranging from 1.99–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Zr–O bond distances ranging from 2.01–2.41 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form distorted OSm3Zr tetrahedra that share corners with two equivalent OSm3Zr tetrahedra and an edgeedge with one OSm2Zr2 trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and two equivalent Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Zr4+ atom. In the ninth O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form distorted OSm2Zr2 trigonal pyramids that share a cornercorner with one OSm2Zr2 tetrahedra and edges with two OSm3Zr tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Zr4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and two equivalent Zr4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Zr4+ atoms.