Materials Data on Mn5Cu(PO4)4 by Materials Project

Abstract

Mn5Cu(PO4)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.26 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.23 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.41 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.44 Å. In the fifth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.51 Å. Cu2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.09 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO5 trigonal bipyramids. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO5 trigonal bipyramids. All P–O bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mn2+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Cu2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Cu2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom.