Materials Data on Mg6BiBO8 by Materials Project

Dataset · Thu May 25 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1675840· OSTI ID:1675840

Mg6BBiO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.05 Å) and four longer (2.22 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.22 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.37 Å. B3+ is bonded in a distorted square co-planar geometry to four O2- atoms. All B–O bond lengths are 2.22 Å. Bi1+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent BiO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.22 Å) and two longer (2.41 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 square pyramids that share corners with four OMg2Bi2B2 octahedra, corners with five equivalent OMg5 square pyramids, and edges with eight OMg5Bi octahedra. The corner-sharing octahedral tilt angles are 89°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form OMg5Bi octahedra that share corners with six equivalent OMg5Bi octahedra, edges with eight OMg2Bi2B2 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to two equivalent Mg2+, two equivalent B3+, and two equivalent Bi1+ atoms to form OMg2Bi2B2 octahedra that share corners with six OMg2Bi2B2 octahedra, corners with four equivalent OMg5 square pyramids, and edges with eight OMg5Bi octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg2Bi2B2 octahedra, edges with eight OMg5Bi octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to two equivalent Mg2+, two equivalent B3+, and two equivalent Bi1+ atoms to form OMg2Bi2B2 octahedra that share corners with six OMg6 octahedra, corners with four equivalent OMg5 square pyramids, and edges with eight OMg5Bi octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.37 Å.

• 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: 1675840
• Report Number(s): mp-1033200
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Bi-Mg-O
Mg6BiBO8
crystal structure