skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on NaTi8Cu6BiO24 by Materials Project

Abstract

NaTi8Cu6BiO24 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Na–O bond lengths are 2.64 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and a faceface with one BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is three shorter (1.95 Å) and three longer (2.02 Å) Ti–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Bi–O bond lengths are 2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ti4+,more » and one Cu2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Cu2+, and one Bi3+ atom.« less

Publication Date:
Other Number(s):
mp-1210081
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaTi8Cu6BiO24; Bi-Cu-Na-O-Ti
OSTI Identifier:
1694860
DOI:
https://doi.org/10.17188/1694860

Citation Formats

The Materials Project. Materials Data on NaTi8Cu6BiO24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694860.
The Materials Project. Materials Data on NaTi8Cu6BiO24 by Materials Project. United States. doi:https://doi.org/10.17188/1694860
The Materials Project. 2020. "Materials Data on NaTi8Cu6BiO24 by Materials Project". United States. doi:https://doi.org/10.17188/1694860. https://www.osti.gov/servlets/purl/1694860. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1694860,
title = {Materials Data on NaTi8Cu6BiO24 by Materials Project},
author = {The Materials Project},
abstractNote = {NaTi8Cu6BiO24 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Na–O bond lengths are 2.64 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and a faceface with one BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is three shorter (1.95 Å) and three longer (2.02 Å) Ti–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Bi–O bond lengths are 2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Cu2+, and one Bi3+ atom.},
doi = {10.17188/1694860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}