Materials Data on Mg14BiBO16 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1696423· OSTI ID:1696423

Mg14BBiO16 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are a spread of Mg–O bond distances ranging from 2.00–2.31 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.16–2.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.30 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.30 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Mg–O bond distances ranging from 2.07–2.39 Å. B3+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.33 Å) and two longer (2.21 Å) B–O bond length. Bi1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.21 Å) and two longer (2.39 Å) Bi–O bond lengths. There are nine 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 OMg5Bi octahedra, corners with three equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 6–85°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form OMg5Bi octahedra that share corners with four equivalent OMg5Bi octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OMg4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with eight OMg5Bi octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O2- site, O2- is bonded to four Mg2+ and two equivalent B3+ atoms to form OMg4B2 octahedra that share corners with six OMg4Bi2 octahedra, corners with four equivalent OMg5 square pyramids, and edges with four equivalent OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Bi1+ atoms to form OMg4Bi2 octahedra that share corners with six OMg4B2 octahedra and edges with eight OMg5Bi octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4B2 octahedra, edges with eight OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Bi2 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Mg2+ and one B3+ atom. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with ten OMg5Bi octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°.

• 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: 1696423
• Report Number(s): mp-1033747
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Bi-Mg-O
Mg14BiBO16
crystal structure