Materials Data on KMg6Ti by Materials Project

Abstract

KMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to ten Mg and two equivalent Ti atoms to form KMg10Ti2 cuboctahedra that share corners with four equivalent MgK2Mg10 cuboctahedra, corners with six equivalent KMg10Ti2 cuboctahedra, edges with two equivalent MgK2Mg10 cuboctahedra, edges with four equivalent TiK2Mg10 cuboctahedra, faces with two equivalent KMg10Ti2 cuboctahedra, faces with two equivalent TiK2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.26–3.38 Å. Both K–Ti bond lengths are 3.47 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.23–3.31 Å. There are one shorter (3.02 Å) and one longer (3.54 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent TiK2Mg10 cuboctahedra, corners with six equivalent MgMg10Ti2 cuboctahedra, edges with two equivalent TiK2Mg10 cuboctahedra, edges with four equivalent MgK2Mg10 cuboctahedra, faces with two equivalent TiK2Mg10 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent KMg10Ti2 cuboctahedra. There are two shorter (3.27 Å) and four longer (3.30 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.38 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent K, seven Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.29 Å. Both Mg–Ti bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to two equivalent K and ten Mg atoms to form distorted MgK2Mg10 cuboctahedra that share corners with four equivalent KMg10Ti2 cuboctahedra, corners with six equivalent MgK2Mg10 cuboctahedra, edges with two equivalent KMg10Ti2 cuboctahedra, edges with four equivalent MgMg10Ti2 cuboctahedra, faces with two equivalent KMg10Ti2 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent TiK2Mg10 cuboctahedra. Ti is bonded to two equivalent K and ten Mg atoms to form TiK2Mg10 cuboctahedra that share corners with four equivalent MgMg10Ti2 cuboctahedra, corners with six equivalent TiK2Mg10 cuboctahedra, edges with two equivalent MgMg10Ti2 cuboctahedra, edges with four equivalent KMg10Ti2 cuboctahedra, faces with two equivalent KMg10Ti2 cuboctahedra, faces with two equivalent TiK2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra.