Materials Data on Y4Mn3NiO12 by Materials Project
Y4Mn3NiO12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.68 Å. In the second Y3+ site, Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.74 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+2.67+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+ and two Mn+2.67+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+ and two Mn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+2.67+, and one Ni4+ atom. In the fifth O2- site, O2- is bonded to two Y3+ and two Mn+2.67+ atoms to form distorted corner-sharing OY2Mn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Y3+, one Mn+2.67+, and one Ni4+ atom to form distorted corner-sharing OY2MnNi trigonal pyramids.
- 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:
- 1719146
- Report Number(s):
- mp-1216205
- Country of Publication:
- United States
- Language:
- English
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