Materials Data on PrCr2O6 by Materials Project
PrCr2O6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.91 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Cr–O bond distances ranging from 1.80–2.03 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Cr–O bond distances ranging from 1.80–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Cr+4.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Cr+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms.