Materials Data on Sr4Nb2O9 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754009· OSTI ID:1754009

Sr4Nb2O9 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first 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 2.44–2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.12 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of Sr–O bond distances ranging from 2.42–2.52 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra and corners with six equivalent SrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Sr–O bond distances ranging from 2.47–2.54 Å. In the fifth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent SrO6 octahedra, corners with three equivalent NbO6 octahedra, and edges with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–70°. There are a spread of Sr–O bond distances ranging from 2.49–2.69 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent SrO6 octahedra, edges with three equivalent SrO6 pentagonal pyramids, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Nb–O bond distances ranging from 1.91–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of Nb–O bond distances ranging from 1.90–2.23 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three 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 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr3Nb2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr3Nb2 square pyramids. In the sixth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr3Nb2 square pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two 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: 1754009
• Report Number(s): mp-1187317
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nb-O-Sr
Sr4Nb2O9
crystal structure