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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr4Nb2O9 by Materials Project

Sr4Nb2O9 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 to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent SrO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Sr–O bond distances ranging from 2.47–2.65 Å. In the second 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, edges with three equivalent NbO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Sr–O bond distances ranging from 2.48–2.62 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.08 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 two shorter (2.49 Å) and four longer (2.50 Å) Sr–O bond lengths. In the fifth 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 octahedral tilt angles are 34°. All Sr–O bond lengths are 2.52 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, corners with three equivalent SrO6 pentagonal pyramids, edges with three equivalent SrO6 pentagonal pyramids, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 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, 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 1.91–2.21 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 to three Sr2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr3Nb2 square pyramids. In the fourth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr3Nb2 square pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three 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 to three Sr2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr3Nb2 square pyramids. 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 4-coordinate geometry to three Sr2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Nb2O9 by Materials Project

Sr4Nb2O9 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 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form SrO7 pentagonal bipyramids that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–33°. There are a spread of Sr–O bond distances ranging from 2.44–2.68 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 2.42–3.15 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 2.39–2.83 Å. In the fifth 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 2.49–2.87 Å. In the sixth 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 2.43–3.18 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra and corners with three equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–25°. There are a spread of Sr–O bond distances ranging from 2.41–2.56 Å. In the eighth 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 2.52–2.99 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent SrO7 pentagonal bipyramids and corners with three equivalent SrO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 1.98–2.14 Å. In the second 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 1.88–2.26 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 pentagonal pyramids and a cornercorner with one NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.86–2.37 Å. In the fourth Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.84–1.92 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. 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 in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. 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 in a distorted single-bond geometry to two 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 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and two Nb5+ atoms. 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 distorted rectangular see-saw-like geometry to three Sr2+ and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four 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 5-coordinate geometry to four Sr2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Nb2O9 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Nb2O9 by Materials Project

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 an 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.

36 MATERIALS SCIENCE↗