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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrSbO4 by Materials Project

PrSbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.92 Å. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Pr3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OPr3Sb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Sb5O12 by Materials Project

Pr3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.73 Å) Pr–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.25 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3SbO7 by Materials Project

Pr3SbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent PrO7 pentagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Pr–O bond distances ranging from 2.34–2.70 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.80 Å) Pr–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent PrO7 pentagonal bipyramids, and edges with four equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSbO4 by Materials Project

PrSbO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.69 Å. Sb5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Sb5+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one O2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr3+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr9(SbO)5 by Materials Project

Pr9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Sb and four O atoms. There are one shorter (3.45 Å) and one longer (3.54 Å) Pr–Sb bond lengths. There are a spread of Pr–O bond distances ranging from 2.30–2.57 Å. In the second Pr site, Pr is bonded in a distorted single-bond geometry to five Sb and one O atom. There are one shorter (3.30 Å) and four longer (3.31 Å) Pr–Sb bond lengths. The Pr–O bond length is 2.46 Å. In the third Pr site, Pr is bonded in a distorted single-bond geometry to five Sb and one O atom. There are a spread of Pr–Sb bond distances ranging from 3.25–3.33 Å. The Pr–O bond length is 2.39 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five Pr atoms to form SbPr5 square pyramids that share corners with four equivalent OPr4 tetrahedra and a cornercorner with one OPr5 trigonal bipyramid. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Pr atoms. There are two inequivalent O sites. In the first O site, O is bonded to five Pr atoms to form distorted OPr5 trigonal bipyramids that share a cornercorner with one SbPr5 square pyramid, corners with four equivalent OPr4 tetrahedra, and edges with four equivalent OPr4 tetrahedra. In the second O site, O is bonded to four Pr atoms to form OPr4 tetrahedra that share a cornercorner with one SbPr5 square pyramid, corners with four equivalent OPr4 tetrahedra, a cornercorner with one OPr5 trigonal bipyramid, an edgeedge with one OPr4 tetrahedra, and an edgeedge with one OPr5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2SbO2 by Materials Project

Pr2SbO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four O2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.48–3.68 Å. There are a spread of Pr–O bond distances ranging from 2.33–2.37 Å. In the second Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four O2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.49–3.70 Å. There are a spread of Pr–O bond distances ranging from 2.33–2.36 Å. Sb2- is bonded in a body-centered cubic geometry to eight Pr3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSbO4 by Materials Project

PrSbO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with four equivalent PrO6 octahedra, corners with six equivalent SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Pr–O bond distances ranging from 2.40–2.48 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent PrO6 octahedra, an edgeedge with one PrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2SbO2 by Materials Project

Pr2SbO2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four equivalent O2- atoms. There are two shorter (3.62 Å) and two longer (3.67 Å) Pr–Sb bond lengths. There are three shorter (2.35 Å) and one longer (2.36 Å) Pr–O bond lengths. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Pr3+ atoms. O2- is bonded to four equivalent Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗