Materials Data on La3Nd(GaO3)4 by Materials Project
NdLa3(GaO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.81 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.04 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.02 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.03 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent La3+, and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms.
- 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:
- 1652269
- Report Number(s):
- mp-1223104
- Country of Publication:
- United States
- Language:
- English
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