Materials Data on NdTiCdSbO7 by Materials Project
NdTiCdSbO7 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with four equivalent CdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.32–2.66 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent CdO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two equivalent CdO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.74 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent NdO8 hexagonal bipyramids, and edges with four equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Cd2+ atoms to form corner-sharing ONd2Cd2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Sb5+ atoms.
- 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:
- 1207656
- Report Number(s):
- mp-39419
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on NaNd3Ti2(SbO7)2 by Materials Project
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