Title: Materials Data on Sr4Nb2O9 by Materials Project

Abstract

Sr4Nb2O9 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 eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.22 Å. In the second 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 2.32–2.77 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.60 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.31–3.11 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–3.22 Å. In the sixth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with three equivalent NbO6 octahedra, corners with two equivalent NbO6 pentagonal pyramids, and anmore » edgeedge with one NbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 17–33°. There are a spread of Sr–O bond distances ranging from 2.41–2.82 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.13 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.00 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two equivalent SrO7 pentagonal bipyramids and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Nb–O bond distances ranging from 2.00–2.09 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Nb–O bond distances ranging from 2.00–2.07 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OSr3Nb trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded to three Sr2+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OSr3Nb tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded to three Sr2+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OSr3Nb trigonal pyramids. In the eighth O2- site, O2- is bonded to three Sr2+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OSr3Nb trigonal pyramids. In the ninth O2- site, O2- is bonded in a 1-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 two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Nb5+ atoms.« less

Authors:

The Materials Project

Publication Date:

Thu Sep 03 00:00:00 EDT 2020

Other Number(s):

mp-1173213

DOE Contract Number:  

AC02-05CH11231; EDCBEE

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)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Sr4Nb2O9; Nb-O-Sr

OSTI Identifier:

1759710

DOI:

https://doi.org/10.17188/1759710