Materials Data on MnVAs by Materials Project

Abstract

VMnAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. V is bonded to four equivalent V, four equivalent Mn, and four equivalent As atoms to form distorted VMn4V4As4 cuboctahedra that share corners with four equivalent VMn4V4As4 cuboctahedra, corners with four equivalent MnV4As5 square pyramids, edges with eight equivalent MnV4As5 square pyramids, faces with eight equivalent VMn4V4As4 cuboctahedra, and faces with four equivalent MnV4As5 square pyramids. All V–V bond lengths are 2.59 Å. All V–Mn bond lengths are 2.86 Å. All V–As bond lengths are 2.57 Å. Mn is bonded to four equivalent V and five equivalent As atoms to form distorted MnV4As5 square pyramids that share corners with four equivalent VMn4V4As4 cuboctahedra, corners with four equivalent MnV4As5 square pyramids, edges with eight equivalent VMn4V4As4 cuboctahedra, edges with eight equivalent MnV4As5 square pyramids, faces with four equivalent VMn4V4As4 cuboctahedra, and faces with four equivalent MnV4As5 square pyramids. There are one shorter (2.48 Å) and four longer (2.62 Å) Mn–As bond lengths. As is bonded in a 9-coordinate geometry to four equivalent V and five equivalent Mn atoms.