Materials Data on KMg6Ti by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1749051· OSTI ID:1749051

KMg6Ti is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with six equivalent KMg12 cuboctahedra, edges with four equivalent MgK2Mg8Ti2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MgK2Mg8Ti2 cuboctahedra, and faces with six equivalent TiMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.28–3.33 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.48 Å. There are one shorter (3.26 Å) and one longer (3.29 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Ti atoms to form distorted MgK2Mg8Ti2 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with six equivalent MgK2Mg8Ti2 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MgK2Mg8Ti2 cuboctahedra, and faces with two equivalent TiMg12 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. Both Mg–Ti bond lengths are 3.33 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. There are one shorter (3.08 Å) and one longer (3.47 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and two equivalent Ti atoms. Both Mg–Ti bond lengths are 3.20 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with four equivalent MgK2Mg8Ti2 cuboctahedra, corners with six equivalent TiMg12 cuboctahedra, edges with two equivalent MgK2Mg8Ti2 cuboctahedra, faces with two equivalent MgK2Mg8Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with six equivalent KMg12 cuboctahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1749051
• Report Number(s): mp-1100147
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Mg-Ti
KMg6Ti
crystal structure