Materials Data on Mg2V2O5 by Materials Project

Abstract

Mg2V2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.71 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted corner-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.06 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.38 Å. In the second V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.41 Å. In the third V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.39 Å. In the fourth V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.91–2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mg2+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two V3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing OMg2V2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra. In the sixth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing OMg2V2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two V3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra.