DOI: 10.17188/1285395
title: Materials Data on Sr7PrFe4(MoO6)4 by Materials Project

description: Sr7PrFe4(MoO6)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first 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 2.39–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.30–2.83 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.22–2.72 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.12 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.28–3.21 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–3.10 Å. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.23–2.85 Å. There are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Mo–O bond distances ranging from 1.78–2.35 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Mo–O bond distances ranging from 1.78–2.27 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Mo–O bond distances ranging from 1.80–2.25 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–24°. There are a spread of Mo–O bond distances ranging from 1.79–2.16 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Fe–O bond distances ranging from 1.78–2.34 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Fe–O bond distances ranging from 1.78–2.42 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Fe–O bond distances ranging from 1.78–2.42 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–30°. There are a spread of Fe–O bond distances ranging from 1.77–2.26 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, one Mo5+, and one Fe+2.75+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Pr3+ and two Fe+2.75+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo5+, and one Fe+2.75+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mo5+, and one Fe+2.75+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Pr3+, one Mo5+, and one Fe+2.75+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Pr3+, one Mo5+, and one Fe+2.75+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and two Mo5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo5+, and one Fe+2.75+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Pr3+, and two Fe+2.75+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Mo5+, and one Fe+2.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+, one Mo5+, and one Fe+2.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Pr3+, one Mo5+, and one Fe+2.75+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Mo5+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Pr3+, and two Fe+2.75+ atoms.