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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrPr3 by Materials Project

SrPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Pr atoms to form SrPr12 cuboctahedra that share corners with six equivalent SrPr12 cuboctahedra, corners with twelve PrSr4Pr8 cuboctahedra, edges with eighteen PrSr4Pr8 cuboctahedra, faces with eight equivalent SrPr12 cuboctahedra, and faces with twelve PrSr4Pr8 cuboctahedra. There are six shorter (3.84 Å) and six longer (3.87 Å) Sr–Pr bond lengths. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Sr and eight Pr atoms to form distorted PrSr4Pr8 cuboctahedra that share corners with four equivalent SrPr12 cuboctahedra, corners with fourteen PrSr4Pr8 cuboctahedra, edges with six equivalent SrPr12 cuboctahedra, edges with twelve PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with sixteen PrSr4Pr8 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.72–4.01 Å. In the second Pr site, Pr is bonded to four equivalent Sr and eight equivalent Pr atoms to form distorted PrSr4Pr8 cuboctahedra that share corners with four equivalent SrPr12 cuboctahedra, corners with fourteen PrSr4Pr8 cuboctahedra, edges with six equivalent SrPr12 cuboctahedra, edges with twelve equivalent PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with sixteen PrSr4Pr8 cuboctahedra. In the third Pr site, Pr is bonded to four equivalent Sr and eight equivalent Pr atoms to form distorted PrSr4Pr8 cuboctahedra that share corners with four equivalent SrPr12 cuboctahedra, corners with fourteen PrSr4Pr8 cuboctahedra, edges with six equivalent SrPr12 cuboctahedra, edges with twelve equivalent PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with sixteen PrSr4Pr8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPr3(FeO3)4 by Materials Project

SrPr3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.08 Å. There are three inequivalent Pr+3.33+ sites. In the first Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.82 Å. In the second Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.74 Å. In the third Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.70 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr+3.33+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr+3.33+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Pr+3.33+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr+3.33+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pr+3.33+, and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pr+3.33+, and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded to two Pr+3.33+ and two equivalent Fe3+ atoms to form distorted corner-sharing OPr2Fe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Pr+3.33+ and two equivalent Fe3+ atoms to form distorted corner-sharing OPr2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPr3 by Materials Project

SrPr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Pr atoms to form SrPr12 cuboctahedra that share corners with twelve equivalent SrPr12 cuboctahedra, edges with twenty-four equivalent PrSr4Pr8 cuboctahedra, faces with six equivalent SrPr12 cuboctahedra, and faces with twelve equivalent PrSr4Pr8 cuboctahedra. All Sr–Pr bond lengths are 3.79 Å. Pr is bonded to four equivalent Sr and eight equivalent Pr atoms to form PrSr4Pr8 cuboctahedra that share corners with twelve equivalent PrSr4Pr8 cuboctahedra, edges with eight equivalent SrPr12 cuboctahedra, edges with sixteen equivalent PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with fourteen equivalent PrSr4Pr8 cuboctahedra. All Pr–Pr bond lengths are 3.79 Å.

36 MATERIALS SCIENCE↗