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Title: Materials Data on Mg3Mn by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1656322· OSTI ID:1656322

Mg3Mn crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mg3Mn sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Mn atoms. There are one shorter (2.75 Å) and one longer (2.79 Å) Mg–Mn bond lengths. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Mn atoms. Both Mg–Mn bond lengths are 2.84 Å. In the third Mg site, Mg is bonded to four equivalent Mn atoms to form a mixture of distorted edge and corner-sharing MgMn4 tetrahedra. There are a spread of Mg–Mn bond distances ranging from 2.86–2.94 Å. Mn is bonded in a body-centered cubic geometry to eight Mg atoms.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Organization:
MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231; EDCBEE
OSTI ID:
1656322
Report Number(s):
mp-1079919
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English

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