Materials Data on Y3ReO8 by Materials Project

Y3ReO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.59 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.58 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.60 Å. Re7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.82–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Re7+ atom.