Materials Data on KBaMg6 by Materials Project

Abstract

KBaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to two equivalent Ba and ten Mg atoms to form distorted KBa2Mg10 cuboctahedra that share corners with four equivalent BaK2Mg10 cuboctahedra, corners with six equivalent KBa2Mg10 cuboctahedra, corners with eight equivalent MgK2Ba2Mg8 cuboctahedra, edges with two equivalent BaK2Mg10 cuboctahedra, edges with four equivalent MgK2Ba2Mg8 cuboctahedra, faces with two equivalent KBa2Mg10 cuboctahedra, faces with two equivalent BaK2Mg10 cuboctahedra, and faces with four equivalent MgK2Ba2Mg8 cuboctahedra. Both K–Ba bond lengths are 3.46 Å. There are a spread of K–Mg bond distances ranging from 3.65–3.98 Å. Ba is bonded to two equivalent K and ten Mg atoms to form distorted BaK2Mg10 cuboctahedra that share corners with four equivalent KBa2Mg10 cuboctahedra, corners with six equivalent BaK2Mg10 cuboctahedra, corners with eight equivalent MgK2Ba2Mg8 cuboctahedra, edges with two equivalent KBa2Mg10 cuboctahedra, edges with four equivalent MgK2Ba2Mg8 cuboctahedra, faces with two equivalent KBa2Mg10 cuboctahedra, faces with two equivalent BaK2Mg10 cuboctahedra, and faces with four equivalent MgK2Ba2Mg8 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.63–3.97 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, two equivalent Ba, and eight Mg atoms to form distorted MgK2Ba2Mg8 cuboctahedra that share corners with four equivalent KBa2Mg10 cuboctahedra, corners with four equivalent BaK2Mg10 cuboctahedra, corners with ten equivalent MgK2Ba2Mg8 cuboctahedra, edges with two equivalent KBa2Mg10 cuboctahedra, edges with two equivalent BaK2Mg10 cuboctahedra, edges with two equivalent MgK2Ba2Mg8 cuboctahedra, faces with two equivalent KBa2Mg10 cuboctahedra, faces with two equivalent BaK2Mg10 cuboctahedra, and faces with four equivalent MgK2Ba2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.55 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, two equivalent Ba, and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.48 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K and eight Mg atoms. Both Mg–Mg bond lengths are 3.45 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms.