Materials Data on Ba5Mg18Ge13 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1733095· OSTI ID:1733095

Ba5Mg18Ge13 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to nine Mg and six equivalent Ge atoms. There are six shorter (3.70 Å) and three longer (3.74 Å) Ba–Mg bond lengths. All Ba–Ge bond lengths are 3.47 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to eight Mg and eight Ge atoms. There are a spread of Ba–Mg bond distances ranging from 3.63–3.87 Å. There are a spread of Ba–Ge bond distances ranging from 3.28–3.78 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to five Ge atoms. There are one shorter (2.78 Å) and four longer (3.20 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded to three Ba and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing MgBa3Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.76–2.87 Å. In the third Mg site, Mg is bonded to three Ba and four Ge atoms to form a mixture of corner, edge, and face-sharing MgBa3Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.78–2.88 Å. In the fourth Mg site, Mg is bonded to two equivalent Ba and four Ge atoms to form a mixture of corner, edge, and face-sharing MgBa2Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.72–2.78 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba, four Mg, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Ge atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ba and seven Mg atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ba and seven Mg atoms.

• 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: 1733095
• Report Number(s): mp-1228121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Ge-Mg
Ba5Mg18Ge13
crystal structure