Materials Data on CaPr2Mn3O9 by Materials Project
CaPr2Mn3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.59 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.62 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.87–2.56 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four O2- atoms to form distorted corner-sharing MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Pr3+, and one Mn+3.33+ atom. In the second O2- site, O2- is bonded to one Ca2+, one Pr3+, and two Mn+3.33+ atoms to form distorted corner-sharing OCaPrMn2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Pr3+, and one Mn+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Mn+3.33+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Pr3+, and one Mn+3.33+ atom. In the sixth O2- site, O2- is bonded to one Ca2+, two Pr3+, and one Mn+3.33+ atom to form corner-sharing OCaPr2Mn tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, and two Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Pr3+ and two Mn+3.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Pr3+, and two Mn+3.33+ atoms.