Materials Data on Ba2Mg3Si4 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1204019· OSTI ID:1204019

Ba2Mg3Si4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to five Mg and nine Si atoms. There are a spread of Ba–Mg bond distances ranging from 3.45–3.83 Å. There are a spread of Ba–Si bond distances ranging from 3.41–3.53 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Mg and eight Si atoms. There are a spread of Ba–Mg bond distances ranging from 3.60–3.73 Å. There are a spread of Ba–Si bond distances ranging from 3.43–3.58 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ba and four Si atoms to form a mixture of corner, edge, and face-sharing MgBa4Si4 tetrahedra. There are three shorter (2.77 Å) and one longer (2.80 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Ba and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.88 Å. In the third Mg site, Mg is bonded to four equivalent Ba and four Si atoms to form a mixture of distorted corner, edge, and face-sharing MgBa4Si4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.78–2.81 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Ba, four Mg, and one Si atom. The Si–Si bond length is 2.44 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five equivalent Ba, two equivalent Mg, and two Si atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ba, four Mg, and one Si atom. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Ba, three Mg, and two Si 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: 1204019
• Report Number(s): mp-29564
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Mg-Si
Ba2Mg3Si4
crystal structure