Materials Data on Sr7SmFe4(MoO6)4 by Materials Project

Abstract

Sr7SmFe4(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 seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.87 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 2.27–2.81 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 2.45–2.70 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.27–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.62 Å. In the sixth 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 2.29–2.60 Å. In the seventh 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 2.28–2.71 Å. Sm3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.17–2.57 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 4–28°. There are a spread of Mo–O bond distances ranging from 1.79–2.38 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 4–25°. There are a spread of Mo–O bond distances ranging from 1.77–2.26 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 2–22°. There are a spread of Mo–O bond distances ranging from 1.79–2.28 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 1–24°. There are a spread of Mo–O bond distances ranging from 1.70–2.20 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 distorted FeO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of Fe–O bond distances ranging from 1.80–2.37 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 1–24°. There are a spread of Fe–O bond distances ranging from 1.76–2.38 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 5–33°. There are a spread of Fe–O bond distances ranging from 1.89–2.51 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 6–33°. There are a spread of Fe–O bond distances ranging from 1.76–2.31 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to 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 3-coordinate geometry to one Sm3+ and two Fe+2.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two 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 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Sm3+, one Mo5+, and one Fe+2.75+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mo5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the eleventh 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 twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Sm3+, and two Fe+2.75+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent 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 Sr2+, 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 two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Sm3+, 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 two Sr2+ and two Mo5+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to two Sr2+, one Sm3+, and two Fe+2.75+ atoms.