Materials Data on NaBiTeO5 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1654233· OSTI ID:1654233

NaBiTeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 hexagonal pyramids that share corners with two equivalent TeO6 octahedra, edges with two equivalent NaO7 hexagonal pyramids, edges with two equivalent TeO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are a spread of Na–O bond distances ranging from 2.40–2.70 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.75 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent NaO7 hexagonal pyramids, corners with two equivalent TeO6 octahedra, and faces with two equivalent NaO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with four equivalent NaO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Bi3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Bi3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Bi3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Bi3+, and one Te6+ 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: 1654233
• Report Number(s): mp-1221124
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Na-O-Te
NaBiTeO5
crystal structure