Title: Materials Data on Sr22Nb10O47 by Materials Project

Abstract

Sr22Nb10O47 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 twenty-two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one NbO5 trigonal bipyramid, a cornercorner with one SrO4 trigonal pyramid, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sr–O bond distances ranging from 2.37–2.63 Å. In the second 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 2.36–2.85 Å. In the third Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with two equivalent SrO5 square pyramids, corners with three NbO5 trigonal bipyramids, and an edgeedge with one NbO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.34–2.52 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.43 Å.more » 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 2.46–3.24 Å. In the sixth 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 2.29–2.56 Å. In the seventh 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 2.51–2.94 Å. In the eighth 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 2.34–2.99 Å. In the ninth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with two equivalent SrO5 trigonal bipyramids, corners with three NbO5 trigonal bipyramids, and an edgeedge with one NbO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.36–2.52 Å. In the tenth 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 31–33°. There are a spread of Sr–O bond distances ranging from 2.40–2.91 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 2.45–3.14 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 2.35–2.76 Å. In the thirteenth 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 2.40–3.21 Å. In the fourteenth 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 2.41–2.58 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.19 Å. In the sixteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent NbO5 trigonal bipyramids, and a faceface with one NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.44–2.74 Å. In the seventeenth 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 2.37–2.99 Å. In the eighteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, corners with three NbO5 trigonal bipyramids, and edges with two NbO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.41–2.85 Å. In the nineteenth 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 2.43–3.19 Å. In the twentieth Sr2+ site, Sr2+ is bonded to four O2- atoms to form distorted SrO4 trigonal pyramids that share corners with four NbO6 octahedra and a cornercorner with one SrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 13–56°. There are a spread of Sr–O bond distances ranging from 2.34–2.51 Å. In the twenty-first 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 2.48–3.14 Å. In the twenty-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 2.36–2.69 Å. There are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one SrO6 pentagonal pyramid, corners with two equivalent SrO4 trigonal pyramids, and edges with two equivalent SrO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 1.94–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one SrO5 square pyramid, corners with two equivalent SrO5 trigonal bipyramids, and an edgeedge with one SrO5 trigonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.91–2.06 Å. In the third Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with two equivalent SrO5 square pyramids, a cornercorner with one SrO5 trigonal bipyramid, and an edgeedge with one SrO5 square pyramid. There are a spread of Nb–O bond distances ranging from 1.91–2.06 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Nb–O bond distances ranging from 1.97–2.20 Å. In the fifth 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 25–45°. There are a spread of Nb–O bond distances ranging from 1.88–2.19 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.34 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.20 Å. In the eighth Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with four SrO6 pentagonal pyramids, an edgeedge with one SrO6 pentagonal pyramid, and an edgeedge with one NbO5 trigonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.86–2.16 Å. In the ninth Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with two equivalent SrO6 pentagonal pyramids, an edgeedge with one SrO6 pentagonal pyramid, and an edgeedge with one NbO5 trigonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.82–2.05 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent SrO4 trigonal pyramids and a faceface with one SrO6 pentagonal pyramid. There are a spread of Nb–O bond distances ranging from 1.95–2.16 Å. There are forty-seven inequivalent O2- sites. In the first 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 second O2- site, O2- is bonded in a 3-coordinate geometry to two 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 to three Sr2+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OSr3Nb trigonal pyramids. 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 distorted bent 120 degrees geometry to one Sr2+ and one Nb5+ atom. In the ninth 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 tenth 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 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 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the fifteenth 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 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 2-coordinate geometry to four Sr2+ and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three 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 to three Sr2+ and one Nb5+ atom to form distorted edge-sharing OSr3Nb tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded to two Sr2+ and two Nb5+ atoms to form distorted OSr2Nb2 tetrahedra that share a cornercorner with one OSr2Nb2 tetrahedra and edges with two OSr3Nb tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr2Nb2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded to two Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr2Nb2 tetrahedra. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Nb5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Nb5+ atom. In the thirty-fourth O2- site, O2- is bonded to two Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr2Nb2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the t« less

Authors:

The Materials Project

Publication Date:

Sat Aug 06 00:00:00 EDT 2016

Other Number(s):

mp-685295

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; Sr22Nb10O47; Nb-O-Sr

OSTI Identifier:

1284145

DOI:

https://doi.org/10.17188/1284145