Materials Data on Mn2V(PO5)2 by Materials Project

VMn2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five PO4 tetrahedra and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–2.16 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–70°. There are a spread of Mn–O bond distances ranging from 2.02–2.21 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.73–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mn+2.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Mn+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Mn+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Mn+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn+2.50+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom.