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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsMg6Zn by Materials Project

CsMg6Zn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Mg and two equivalent Zn atoms. There are a spread of Cs–Mg bond distances ranging from 3.73–4.19 Å. There are one shorter (3.72 Å) and one longer (3.73 Å) Cs–Zn bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Cs, five Mg, and one Zn atom. There are a spread of Mg–Mg bond distances ranging from 2.97–3.23 Å. The Mg–Zn bond length is 2.80 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to two equivalent Cs and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.28 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Cs, four Mg, and two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.82 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg atoms. Zn is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Zn by Materials Project

CsMg6Zn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 2-coordinate geometry to eight Mg and two equivalent Zn atoms. There are a spread of Cs–Mg bond distances ranging from 4.25–4.39 Å. Both Cs–Zn bond lengths are 4.00 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Cs, six Mg, and one Zn atom. There are a spread of Mg–Mg bond distances ranging from 3.10–3.29 Å. The Mg–Zn bond length is 2.81 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.31 Å. Both Mg–Zn bond lengths are 3.01 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 2.98 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. Zn is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

36 MATERIALS SCIENCE↗