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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsMg6Ti by Materials Project

CsMg6Ti crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to two equivalent Cs and twelve Mg atoms. Both Cs–Cs bond lengths are 3.43 Å. There are eight shorter (3.72 Å) and four longer (4.00 Å) Cs–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Cs and ten Mg atoms to form a mixture of corner and face-sharing MgCs2Mg10 cuboctahedra. There are eight shorter (3.34 Å) and two longer (3.43 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ti atoms. There are two shorter (3.33 Å) and two longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 2.91 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ti atoms. Both Mg–Mg bond lengths are 3.43 Å. Both Mg–Ti bond lengths are 2.91 Å. Ti is bonded in a body-centered cubic geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Ti by Materials Project

CsMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Ti atoms to form CsMg10Ti2 cuboctahedra that share corners with four equivalent MgCs2Mg10 cuboctahedra, corners with six equivalent CsMg10Ti2 cuboctahedra, edges with two equivalent MgCs2Mg10 cuboctahedra, faces with two equivalent CsMg10Ti2 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.35–3.43 Å. Both Cs–Ti bond lengths are 3.56 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Cs, six Mg, and one Ti atom. There are a spread of Mg–Mg bond distances ranging from 3.31–3.42 Å. The Mg–Ti bond length is 3.03 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent MgMg10Ti2 cuboctahedra, edges with four equivalent MgCs2Mg10 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent CsMg10Ti2 cuboctahedra. There are two shorter (3.33 Å) and four longer (3.40 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.39 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Cs, seven Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.40 Å. Both Mg–Ti bond lengths are 3.21 Å. In the fourth Mg site, Mg is bonded to two equivalent Cs and ten Mg atoms to form distorted MgCs2Mg10 cuboctahedra that share corners with four equivalent CsMg10Ti2 cuboctahedra, corners with six equivalent MgCs2Mg10 cuboctahedra, edges with two equivalent CsMg10Ti2 cuboctahedra, edges with four equivalent MgMg10Ti2 cuboctahedra, faces with two equivalent CsMg10Ti2 cuboctahedra, and faces with four MgMg10Ti2 cuboctahedra. Ti is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms.

36 MATERIALS SCIENCE↗