Materials Data on RbNdMnWO6 by Materials Project
RbNdWMnO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.07 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.72 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five equivalent MnO5 square pyramids. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of Mn–O bond distances ranging from 2.08–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one W6+, and one Mn2+ atom. In the second O2- site, O2- is bonded to two equivalent Nd3+, one W6+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing ONd2MnW trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nd3+, one W6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nd3+, one W6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to two equivalent Nd3+, one W6+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing ONd2MnW tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one W6+ atom.
- 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:
- 1697923
- Report Number(s):
- mp-1105157
- Country of Publication:
- United States
- Language:
- English
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