Materials Data on Pr3MnBi5 by Materials Project

Dataset · Thu Jun 06 00:00:00 EDT 2019

DOI:https://doi.org/10.17188/1275265· OSTI ID:1275265

The Materials Project

Pr3MnBi5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Pr–Bi bond distances ranging from 3.25–3.65 Å. Mn is bonded to six equivalent Bi atoms to form face-sharing MnBi6 octahedra. All Mn–Bi bond lengths are 2.95 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to five equivalent Pr and two equivalent Mn atoms to form a mixture of distorted edge, face, and corner-sharing BiPr5Mn2 pentagonal bipyramids. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six equivalent Pr and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.20 Å.

• 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: 1275265
• Report Number(s): mp-569791
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Pr3MnBi5
Bi-Mn-Pr