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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr3Mn2Sb3O14 by Materials Project

Pr3Mn2Sb3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.66 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mn–O bond lengths are 2.21 Å. In the second Mn2+ site, Mn2+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with six equivalent SbO6 octahedra. There are two shorter (2.06 Å) and six longer (2.66 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–55°. There are two shorter (1.97 Å) and four longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+, one Mn2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OPr2MnSb tetrahedra. In the second O2- site, O2- is bonded to three equivalent Pr3+ and one Mn2+ atom to form OPr3Mn tetrahedra that share corners with ten OPr3Mn tetrahedra and edges with three equivalent OPr2MnSb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, one Mn2+, and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Mn3Sb3O14 by Materials Project

Pr2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to eight O2- atoms to form PrO8 hexagonal bipyramids that share edges with two equivalent PrO8 hexagonal bipyramids, edges with four MnO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.38–2.59 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–52°. There are four shorter (1.99 Å) and two longer (2.16 Å) Mn–O bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with four equivalent PrO8 hexagonal bipyramids, and edges with six SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.65 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with four equivalent PrO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.62 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.96 Å) and four longer (2.03 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, edges with two equivalent PrO8 hexagonal bipyramids, and edges with four MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+, one Mn+2.33+, and one Sb5+ atom to form distorted OPr2MnSb tetrahedra that share corners with six OPr2MnSb tetrahedra and an edgeedge with one OPr2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two Mn+2.33+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, one Mn+2.33+, and two Sb5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Pr3+ and two Mn+2.33+ atoms to form a mixture of edge and corner-sharing OPr2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗