Materials Data on PrYSi2O7 by Materials Project

Abstract

PrYSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.26–2.83 Å. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.65 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one Y3+, and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom.