Materials Data on Sr6Nb2O11 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1284268· OSTI ID:1284268

Sr6Nb2O11 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–3.26 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with three equivalent NbO6 octahedra and corners with two equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–45°. There are a spread of Sr–O bond distances ranging from 2.14–2.73 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.89 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.15–2.83 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.94 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.12–3.09 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–30°. There are a spread of Sr–O bond distances ranging from 2.23–2.80 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.16 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.31–2.94 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.15–3.01 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.20–3.11 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with two equivalent SrO5 square pyramids. There are a spread of Nb–O bond distances ranging from 1.85–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent SrO5 square pyramids. There are a spread of Nb–O bond distances ranging from 1.83–2.29 Å. In the third Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with three equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–60°. There are a spread of Nb–O bond distances ranging from 1.74–2.25 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–30°. There are a spread of Nb–O bond distances ranging from 1.79–2.35 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Nb5+ 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: 1284268
• Report Number(s): mp-686028
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nb-O-Sr
Sr6Nb2O11
crystal structure