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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr3La(NiO4)2 by Materials Project

Sr3La(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.48–2.75 Å. In the second 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 2.49–2.76 Å. In the third 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 2.47–2.76 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.75 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is five shorter (1.94 Å) and one longer (2.00 Å) Ni–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, one La3+, and two Ni+3.50+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr3LaNi2 octahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Ni+3.50+ atom to form distorted OSr5Ni octahedra that share corners with seventeen OSr5Ni octahedra, edges with eight OSr4LaNi octahedra, and faces with four equivalent OSr3LaNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to four Sr2+, one La3+, and one Ni+3.50+ atom to form distorted OSr4LaNi octahedra that share corners with seventeen OSr4LaNi octahedra, edges with eight OSr5Ni octahedra, and faces with four equivalent OSr3LaNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Ni+3.50+ atom to form distorted OSr3La2Ni octahedra that share corners with seventeen OSr4LaNi octahedra, edges with eight OSr5Ni octahedra, and faces with four equivalent OSr3LaNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fifth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Ni+3.50+ atom to form distorted OSr3La2Ni octahedra that share corners with seventeen OSr5Ni octahedra, edges with eight OSr5Ni octahedra, and faces with four equivalent OSr3LaNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La by Materials Project

LaSr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent La atoms. All Sr–Sr bond lengths are 3.97 Å. All Sr–La bond lengths are 3.97 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent La atoms. All Sr–La bond lengths are 4.59 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaV3O12 by Materials Project

Sr3La(VO4)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six 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 2.56–2.68 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 2.55–2.63 Å. In the third 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 2.55–2.66 Å. In the fourth 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 2.38–2.98 Å. In the fifth 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 2.39–2.92 Å. In the sixth 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 2.44–2.93 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 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 2.34–2.96 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.75 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.77 Å. In the fourth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.75 Å. In the fifth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. In the sixth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.77 Å) V–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Sr2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one La3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one La3+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one La3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one La3+, and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two La3+, and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, two equivalent La3+, and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent La3+, and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one V5+ atom.

36 MATERIALS SCIENCE↗