Materials Data on KMg6V by Materials Project

Abstract

KMg6V crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to two equivalent K and twelve Mg atoms. Both K–K bond lengths are 3.46 Å. There are a spread of K–Mg bond distances ranging from 3.57–3.84 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K and ten Mg atoms to form a mixture of distorted corner and face-sharing MgK2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.46 Å. In the second Mg site, Mg is bonded to two equivalent K and ten Mg atoms to form a mixture of distorted corner and face-sharing MgK2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.46 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, four Mg, and two equivalent V atoms. Both Mg–V bond lengths are 2.88 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, four Mg, and two equivalent V atoms. Both Mg–V bond lengths are 2.85 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, four Mg, and two equivalent V atoms. Both Mg–V bond lengths are 2.86 Å. V is bonded in a body-centered cubic geometry to eight Mg atoms.