Materials Data on NaNd3Ti2(SbO7)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1207795· OSTI ID:1207795

NaNd3Ti2(SbO7)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.74 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four NdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.77 Å. In the second Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.64 Å. In the third Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four NdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.27–2.65 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SbO6 octahedra, and edges with six NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Nd3+ atoms to form corner-sharing ONaNd3 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, one Ti4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, one Ti4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Sb5+ 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: 1207795
• Report Number(s): mp-40484
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-Nd-O-Sb-Ti
NaNd3Ti2(SbO7)2
crystal structure