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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr5La6Nb4O24 by Materials Project

Sr5La6Nb4O24 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first 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 2.58–2.88 Å. In the second 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 2.58–2.92 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Sr–O bond lengths are 2.54 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.86 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.93 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.95 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.82 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.98 Å) and four longer (2.06 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 2.01–2.05 Å. In the third Nb5+ site, Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 2.01–2.07 Å. In the fourth Nb5+ site, Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 2.00–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two La3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted corner-sharing OLa3Nb tetrahedra. In the tenth O2- site, O2- is bonded to one Sr2+, two La3+, and one Nb5+ atom to form distorted corner-sharing OSrLa2Nb tetrahedra. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two La3+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaNb3O12 by Materials Project

Sr3LaNb3O12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.57 Å) and three longer (2.60 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.54 Å) and three longer (2.63 Å) Sr–O bond lengths. In the third 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 2.58–3.18 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.91 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.90 Å) and three longer (2.18 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (1.89 Å) and three longer (2.22 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are three shorter (1.98 Å) and three longer (2.06 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one La3+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one La3+, and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LaNbO6 by Materials Project

Sr2LaNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent LaO6 octahedra, and faces with four equivalent NbO6 octahedra. All Sr–O bond lengths are 3.08 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–O bond lengths are 2.33 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one La3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗