Materials Data on K2MnV14O40 by Materials Project

Abstract

K2V14MnO40 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two K2V14MnO40 sheets oriented in the (0, 0, 1) direction. K is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.79 Å) and four longer (2.83 Å) K–O bond lengths. There are three inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.49 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.36 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.32 Å. Mn is bonded in an octahedral geometry to six O atoms. There is two shorter (1.87 Å) and four longer (1.95 Å) Mn–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five V and one Mn atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the third O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the fourth O site, O is bonded to four V and one Mn atom to form a mixture of distorted edge and corner-sharing OMnV4 square pyramids. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one V atom.