Materials Data on Mn5P3ClO12 by Materials Project

Mn5P3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.31 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to five O2- and one Cl1- atom to form distorted MnClO5 pentagonal pyramids that share corners with six equivalent MnClO5 pentagonal pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.37 Å. The Mn–Cl bond length is 2.53 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnClO5 pentagonal pyramids and an edgeedge with one MnClO5 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded to three Mn2+ and one P5+ atom to form distorted edge-sharing OMn3P tetrahedra. Cl1- is bonded in a trigonal planar geometry to three equivalent Mn2+ atoms.