Materials Data on Na4Mn3BO8 by Materials Project
Na4Mn3BO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one BO6 octahedra, corners with five MnO6 octahedra, edges with six NaO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent BO6 octahedra, corners with four MnO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent BO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent BO6 octahedra, edges with four MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.93–2.51 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are four shorter (1.93 Å) and two longer (2.48 Å) Mn–O bond lengths. B3+ is bonded to six O2- atoms to form distorted BO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent BO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are four shorter (1.78 Å) and two longer (2.30 Å) B–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three Mn3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Na1+, two equivalent Mn3+, and one B3+ atom to form a mixture of distorted corner and edge-sharing ONa3Mn2B octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+, one Mn3+, and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded to three Na1+ and three Mn3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
- 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:
- 1729412
- Report Number(s):
- mp-1221176
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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