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DOE OSTI2020

Materials Data on Pr8Br13N3O by Materials Project

Pr8N3OBr13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two N3- and five Br1- atoms. There are one shorter (2.36 Å) and one longer (2.39 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 2.92–3.27 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one N3-, one O2-, and five Br1- atoms. The Pr–N bond length is 2.33 Å. The Pr–O bond length is 2.42 Å. There are a spread of Pr–Br bond distances ranging from 2.91–3.21 Å. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Br1- atoms. The Pr–N bond length is 2.31 Å. The Pr–O bond length is 2.39 Å. There are a spread of Pr–Br bond distances ranging from 3.04–3.24 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Br1- atoms. The Pr–N bond length is 2.30 Å. The Pr–O bond length is 2.40 Å. There are a spread of Pr–Br bond distances ranging from 3.03–3.33 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and six Br1- atoms. There are one shorter (2.34 Å) and one longer (2.40 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 3.08–3.41 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and six Br1- atoms. There are one shorter (2.33 Å) and one longer (2.44 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 3.08–3.41 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Br1- atoms. The Pr–N bond length is 2.30 Å. The Pr–O bond length is 2.43 Å. There are a spread of Pr–Br bond distances ranging from 2.94–3.36 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and five Br1- atoms. There are one shorter (2.32 Å) and one longer (2.40 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 2.96–3.43 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share an edgeedge with one NPr4 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the second N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share an edgeedge with one NPr4 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the third N3- site, N3- is bonded to four Pr3+ atoms to form edge-sharing NPr4 tetrahedra. O2- is bonded to four Pr3+ atoms to form distorted OPr4 tetrahedra that share edges with two NPr4 tetrahedra. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the twelfth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6RuBr10 by Materials Project

Pr6RuBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing PrRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Pr–Ru bond length is 2.90 Å. There are a spread of Pr–Br bond distances ranging from 2.98–3.25 Å. In the second Pr site, Pr is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing PrRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Pr–Ru bond length is 2.93 Å. There are a spread of Pr–Br bond distances ranging from 2.88–3.20 Å. In the third Pr site, Pr is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing PrRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Pr–Ru bond length is 2.65 Å. There are a spread of Pr–Br bond distances ranging from 2.98–3.28 Å. Ru is bonded in an octahedral geometry to six Pr atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Pr atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Pr atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Pr atoms. In the fourth Br site, Br is bonded in a see-saw-like geometry to four Pr atoms. In the fifth Br site, Br is bonded in a T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6CoBr10 by Materials Project

Pr6CoBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to one Co and five Br atoms to form a mixture of corner and edge-sharing PrCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Pr–Co bond length is 2.83 Å. There are a spread of Pr–Br bond distances ranging from 2.93–3.22 Å. In the second Pr site, Pr is bonded to one Co and five Br atoms to form a mixture of corner and edge-sharing PrCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Pr–Co bond length is 2.83 Å. There are a spread of Pr–Br bond distances ranging from 2.93–3.21 Å. In the third Pr site, Pr is bonded to one Co and five Br atoms to form a mixture of corner and edge-sharing PrCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Pr–Co bond length is 2.64 Å. There are a spread of Pr–Br bond distances ranging from 3.02–3.25 Å. Co is bonded in an octahedral geometry to six Pr atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a see-saw-like geometry to four Pr atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Pr atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Pr atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two Pr atoms. In the fifth Br site, Br is bonded in a 3-coordinate geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Sn3 by Materials Project

Pr2Sn3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.25–3.78 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to ten Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.28–3.81 Å. In the third Pr site, Pr is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.24–3.63 Å. In the fourth Pr site, Pr is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.16–3.64 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to seven Pr and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.08–3.33 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Pr and two Sn atoms. The Sn–Sn bond length is 2.98 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Pr and two Sn atoms. There are one shorter (3.05 Å) and one longer (3.08 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to five Pr and two equivalent Sn atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to five Pr and two equivalent Sn atoms. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to six Pr and three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Mg5Ge6 by Materials Project

Mg5Pr4Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with six PrGe6 octahedra, corners with four MgGe4 tetrahedra, and edges with five MgGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Mg–Ge bond distances ranging from 2.73–2.79 Å. In the second Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with two PrGe6 octahedra, corners with eight MgGe4 tetrahedra, edges with four PrGe6 octahedra, and edges with two MgGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mg–Ge bond distances ranging from 2.74–2.80 Å. In the third Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with two equivalent PrGe6 octahedra, corners with six MgGe4 tetrahedra, edges with three PrGe6 octahedra, and edges with two equivalent MgGe4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mg–Ge bond distances ranging from 2.67–2.87 Å. In the fourth Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with two equivalent PrGe6 octahedra, corners with nine MgGe4 tetrahedra, edges with two equivalent PrGe6 octahedra, and an edgeedge with one MgGe4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–Ge bond distances ranging from 2.63–2.92 Å. In the fifth Mg site, Mg is bonded to four Ge atoms to form MgGe4 tetrahedra that share corners with two equivalent PrGe6 octahedra, corners with seven MgGe4 tetrahedra, edges with three PrGe6 octahedra, and edges with two equivalent MgGe4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mg–Ge bond distances ranging from 2.71–2.85 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.18–3.40 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.19–3.24 Å. In the third Pr site, Pr is bonded to six Ge atoms to form PrGe6 octahedra that share a cornercorner with one PrGe6 octahedra, corners with six MgGe4 tetrahedra, edges with four PrGe6 octahedra, and edges with seven MgGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Pr–Ge bond distances ranging from 3.09–3.24 Å. In the fourth Pr site, Pr is bonded to six Ge atoms to form PrGe6 octahedra that share a cornercorner with one PrGe6 octahedra, corners with eight MgGe4 tetrahedra, edges with four PrGe6 octahedra, and edges with five MgGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Pr–Ge bond distances ranging from 3.06–3.19 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four Mg and three Pr atoms. In the second Ge site, Ge is bonded to four Mg and three Pr atoms to form distorted edge-sharing GePr3Mg4 pentagonal bipyramids. In the third Ge site, Ge is bonded to four Mg and three Pr atoms to form distorted edge-sharing GePr3Mg4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Pr, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Pr, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to five Mg and four Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Ni9Ge4)4 by Materials Project

Pr3(Ni9Ge4)4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.37 Å) and eight longer (3.48 Å) Pr–Ni bond lengths. All Pr–Ge bond lengths are 3.35 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.35 Å) and eight longer (3.45 Å) Pr–Ni bond lengths. All Pr–Ge bond lengths are 3.37 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.37 Å) and eight longer (3.46 Å) Pr–Ni bond lengths. All Pr–Ge bond lengths are 3.41 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to one Pr, six Ni, and four Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.68 Å. There are a spread of Ni–Ge bond distances ranging from 2.50–2.58 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two Pr, six Ni, and four Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.66 Å. There are a spread of Ni–Ge bond distances ranging from 2.51–2.63 Å. In the third Ni site, Ni is bonded to eight Ni and four Ge atoms to form a mixture of distorted corner and face-sharing NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.38 Å. There are two shorter (2.38 Å) and two longer (2.39 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded in a 11-coordinate geometry to one Pr, eight Ni, and two Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.62 Å. There are one shorter (2.46 Å) and one longer (2.49 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded to two Pr, eight Ni, and two Ge atoms to form distorted NiPr2Ni8Ge2 cuboctahedra that share corners with seven NiNi8Ge4 cuboctahedra, edges with four equivalent NiPr2Ni8Ge2 cuboctahedra, and faces with six NiNi8Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.63 Å. There are one shorter (2.49 Å) and one longer (2.55 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to one Pr, seven Ni, and three Ge atoms. There are two shorter (2.65 Å) and one longer (2.72 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 12-coordinate geometry to two Pr, seven Ni, and three Ge atoms. Both Ge–Ge bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Mg41 by Materials Project

Pr5Mg41 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Pr atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.55 Å. There are a spread of Mg–Pr bond distances ranging from 3.50–3.98 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. In the third Mg site, Mg is bonded to ten Mg and two equivalent Pr atoms to form a mixture of face and corner-sharing MgPr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.26 Å. Both Mg–Pr bond lengths are 3.73 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Pr atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.52 Å. There are one shorter (3.66 Å) and one longer (3.70 Å) Mg–Pr bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Pr atom. There are a spread of Mg–Mg bond distances ranging from 2.88–3.30 Å. The Mg–Pr bond length is 3.64 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to twelve Mg and two Pr atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. There are one shorter (3.49 Å) and one longer (3.73 Å) Mg–Pr bond lengths. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Pr atoms to form a mixture of distorted face and corner-sharing MgPr2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are one shorter (3.40 Å) and one longer (3.48 Å) Mg–Pr bond lengths. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two Pr atoms. The Mg–Mg bond length is 3.08 Å. There are one shorter (3.74 Å) and one longer (3.78 Å) Mg–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twenty Mg atoms. In the second Pr site, Pr is bonded in a 12-coordinate geometry to sixteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Mo3O16 by Materials Project

Pr5Mo3O16 crystallizes in the cubic Pn-3n space group. The structure is three-dimensional. there are nineteen inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the third Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the fourth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the fifth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the sixth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the seventh Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the eighth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the ninth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the tenth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the eleventh Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the twelfth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the thirteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the fourteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the fifteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the sixteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the seventeenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the eighteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the nineteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. There are eleven inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the fourth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the fifth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the sixth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the seventh Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the eighth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the ninth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the tenth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the eleventh Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Mo+5.67+ atom. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5CoSb2 by Materials Project

Pr5CoSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing PrCoSb4 trigonal bipyramids. The Pr–Co bond length is 2.85 Å. There are two shorter (3.26 Å) and two longer (3.30 Å) Pr–Sb bond lengths. In the second Pr site, Pr is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing PrCoSb4 trigonal bipyramids. The Pr–Co bond length is 2.98 Å. There are two shorter (3.31 Å) and two longer (3.37 Å) Pr–Sb bond lengths. In the third Pr site, Pr is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing PrCoSb4 square pyramids. The Pr–Co bond length is 3.22 Å. There are two shorter (3.25 Å) and two longer (3.27 Å) Pr–Sb bond lengths. In the fourth Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Sb atoms. There are one shorter (2.80 Å) and one longer (3.00 Å) Pr–Co bond lengths. There are one shorter (3.41 Å) and one longer (3.46 Å) Pr–Sb bond lengths. Co is bonded to seven Pr atoms to form distorted edge-sharing CoPr7 pentagonal bipyramids. Sb is bonded in a 8-coordinate geometry to eight Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGePd by Materials Project

PrPdGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.10–3.23 Å. There are a spread of Pr–Ge bond distances ranging from 3.20–3.37 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.26–3.34 Å. There are a spread of Pr–Ge bond distances ranging from 3.11–3.21 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.07–3.28 Å. There are a spread of Pr–Ge bond distances ranging from 3.16–3.36 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Pr, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.20 Å. All Pd–Ge bond lengths are 2.61 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Pr, one Pd, and three equivalent Ge atoms. There are two shorter (2.61 Å) and one longer (2.67 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Pr and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.63–3.02 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Pr and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Pr, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.83 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Pr, three Pd, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Se3O4 by Materials Project

Pr4Se3O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pr+3.50+ sites. In the first Pr+3.50+ site, Pr+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.19 Å) and two longer (3.35 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.38–2.42 Å. In the second Pr+3.50+ site, Pr+3.50+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four O2- atoms. All Pr–Se bond lengths are 3.20 Å. There are two shorter (2.38 Å) and two longer (2.41 Å) Pr–O bond lengths. In the third Pr+3.50+ site, Pr+3.50+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four O2- atoms. Both Pr–Se bond lengths are 3.19 Å. There are two shorter (2.34 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr+3.50+ and one Se2- atom. The Se–Se bond length is 2.54 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr8Ga3Co by Materials Project

Pr8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to one Co and four equivalent Ga atoms. The Pr–Co bond length is 3.02 Å. There are a spread of Pr–Ga bond distances ranging from 3.08–3.80 Å. In the second Pr site, Pr is bonded in a distorted tetrahedral geometry to one Co and three equivalent Ga atoms. The Pr–Co bond length is 2.69 Å. All Pr–Ga bond lengths are 3.26 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Pr–Co bond length is 2.87 Å. There are two shorter (3.28 Å) and two longer (3.91 Å) Pr–Ga bond lengths. In the fourth Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are three shorter (3.47 Å) and three longer (3.51 Å) Pr–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Pr atoms. Ga is bonded in a 11-coordinate geometry to eleven Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNi5Sn by Materials Project

PrNi5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni and two Sn atoms. There are six shorter (2.85 Å) and twelve longer (3.21 Å) Pr–Ni bond lengths. Both Pr–Sn bond lengths are 3.21 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (2.97 Å) and six longer (3.21 Å) Pr–Ni bond lengths. All Pr–Sn bond lengths are 3.33 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Pr, seven Ni, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing NiPr3Ni7Sn2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.50 Å. Both Ni–Sn bond lengths are 2.72 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Pr, three equivalent Ni, and four Sn atoms. There are one shorter (2.59 Å) and three longer (2.98 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. All Ni–Ni bond lengths are 2.85 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four Pr and ten Ni atoms. There are one shorter (2.59 Å) and three longer (2.98 Å) Sn–Ni bond lengths. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four Pr and ten Ni atoms. There are one shorter (3.21 Å) and three longer (3.33 Å) Sn–Pr bond lengths. All Sn–Ni bond lengths are 2.72 Å. In the third Sn site, Sn is bonded in a 1-coordinate geometry to four Pr and ten Ni atoms. All Sn–Pr bond lengths are 3.33 Å. All Sn–Ni bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Fe6Co8B by Materials Project

Pr2Fe6Co8B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eight Fe, eight Co, and two equivalent B atoms. There are a spread of Pr–Fe bond distances ranging from 3.05–3.16 Å. There are a spread of Pr–Co bond distances ranging from 3.01–3.25 Å. Both Pr–B bond lengths are 3.23 Å. In the second Pr site, Pr is bonded in a 3-coordinate geometry to six Fe, ten Co, and one B atom. There are four shorter (3.04 Å) and two longer (3.36 Å) Pr–Fe bond lengths. There are a spread of Pr–Co bond distances ranging from 3.03–3.29 Å. The Pr–B bond length is 2.88 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four Pr, four equivalent Fe, and four equivalent Co atoms to form distorted FePr4Fe4Co4 cuboctahedra that share corners with four equivalent FePr4Fe4Co4 cuboctahedra, corners with eight equivalent CoPr3Fe3Co6 cuboctahedra, and faces with four equivalent CoPr3Fe3Co6 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. All Fe–Co bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Pr, four Co, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.75 Å) Fe–Co bond lengths. Both Fe–B bond lengths are 2.06 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, one Fe, six Co, and one B atom. There are a spread of Fe–Co bond distances ranging from 2.40–2.73 Å. The Fe–B bond length is 2.10 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two Pr, five Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.60–2.73 Å. In the second Co site, Co is bonded to three Pr, three Fe, and six Co atoms to form distorted CoPr3Fe3Co6 cuboctahedra that share corners with four equivalent FePr4Fe4Co4 cuboctahedra, corners with four equivalent CoPr3Fe3Co6 cuboctahedra, an edgeedge with one CoPr3Fe3Co6 cuboctahedra, faces with two equivalent FePr4Fe4Co4 cuboctahedra, and faces with two equivalent CoPr3Fe3Co6 cuboctahedra. There are two shorter (2.36 Å) and one longer (2.46 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two Pr, four Fe, and six Co atoms. There are two shorter (2.47 Å) and one longer (2.54 Å) Co–Co bond lengths. B is bonded in a 6-coordinate geometry to three Pr and six Fe atoms.

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 CaPr3(FeO3)4 by Materials Project

CaPr3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 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 2.40–2.76 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 2.40–2.75 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 2.41–2.69 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 25–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.04 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 25–29°. 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 Ca2+, two Pr+3.33+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, 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 Ca2+, two Pr+3.33+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, one Pr+3.33+, and two equivalent Fe3+ atoms to form distorted corner-sharing OCaPrFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one Pr+3.33+, and two equivalent Fe3+ atoms to form distorted corner-sharing OCaPrFe2 tetrahedra. In the seventh O2- site, O2- is bonded to two Pr+3.33+ and two equivalent Fe3+ atoms to form distorted corner-sharing OPr2Fe2 tetrahedra. 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↗
NASA NTRS2011

A Ground Validation Network for the Global Precipitation Measurement Mission

A prototype Validation Network (VN) is currently operating as part of the Ground Validation System for NASA's Global Precipitation Measurement (GPM) mission. The VN supports precipitation retrieval algorithm development in the GPM prelaunch era. Postlaunch, the VN will be used to validate GPM spacecraft instrument measurements and retrieved precipitation data products. The period of record for the VN prototype starts on 8 August 2006 and runs to the present day. The VN database includes spacecraft data from the Tropical Rainfall Measuring Mission (TRMM) precipitation radar (PR) and coincident ground radar (GR) data from operational meteorological networks in the United States, Australia, Korea, and the Kwajalein Atoll in the Marshall Islands. Satellite and ground radar data products are collected whenever the PR satellite track crosses within 200 km of a VN ground radar, and these data are stored permanently in the VN database. VN products are generated from coincident PR and GR observations when a significant rain event occurs. The VN algorithm matches PR and GR radar data (including retrieved precipitation data in the case of the PR) by calculating averages of PR reflectivity (both raw and attenuation corrected) and rain rate, and GR reflectivity at the geometric intersection of the PR rays with the individual GR elevation sweeps. The algorithm thus averages the minimum PR and GR sample volumes needed to "matchup" the spatially coincident PR and GR data types. The result of this technique is a set of vertical profiles for a given rainfall event, with coincident PR and GR samples matched at specified heights throughout the profile. VN data can be used to validate satellite measurements and to track ground radar calibration over time. A comparison of matched TRMM PR and GR radar reflectivity factor data found a remarkably small difference between the PR and GR radar reflectivity factor averaged over this period of record in stratiform and convective rain cases when samples were taken from high in the atmosphere. A significant difference in PR and GR reflectivity was found in convective cases, particularly in convective samples from the lower part of the atmosphere. In this case, the mean difference between PR and corrected GR reflectivity was −1.88 dBZ. The PR-GR bias was found to increase with the amount of PR attenuation correction applied, with the PR-GR bias reaching −3.07 dBZ in cases where the attenuation correction applied is greater than 6 dBZ. Additional analysis indicated that the version 6 TRMM PR retrieval algorithm underestimates rainfall in case of convective rain in the lower part of the atmosphere by 30%-40%.

Schwaller, Mathew R.↗
NASA NTRS2011

A Ground Validation Network for the Global Precipitation Measurement Mission

A prototype Validation Network (VN) is currently operating as part of the Ground Validation System for NASA's Global Precipitation Measurement (GPM) mission. The VN supports precipitation retrieval algorithm development in the GPM prelaunch era. Postlaunch, the VN will be used to validate GPM spacecraft instrument measurements and retrieved precipitation data products. The period of record for the VN prototype starts on 8 August 2006 and runs to the present day. The VN database includes spacecraft data from the Tropical Rainfall Measuring Mission (TRMM) precipitation radar (PR) and coincident ground radar (GR) data from operational meteorological networks in the United States, Australia, Korea, and the Kwajalein Atoll in the Marshall Islands. Satellite and ground radar data products are collected whenever the PR satellite track crosses within 200 km of a VN ground radar, and these data are stored permanently in the VN database. VN products are generated from coincident PR and GR observations when a significant rain event occurs. The VN algorithm matches PR and GR radar data (including retrieved precipitation data in the case of the PR) by calculating averages of PR reflectivity (both raw and attenuation corrected) and rain rate, and GR reflectivity at the geometric intersection of the PR rays with the individual GR elevation sweeps. The algorithm thus averages the minimum PR and GR sample volumes needed to "matchup" the spatially coincident PR and GR data types. The result of this technique is a set of vertical profiles for a given rainfall event, with coincident PR and GR samples matched at specified heights throughout the profile. VN data can be used to validate satellite measurements and to track ground radar calibration over time. A comparison of matched TRMM PR and GR radar reflectivity factor data found a remarkably small difference between the PR and GR radar reflectivity factor averaged over this period of record in stratiform and convective rain cases when samples were taken from high in the atmosphere. A significant difference in PR and GR reflectivity was found in convective cases, particularly in convective samples from the lower part of the atmosphere. In this case, the mean difference between PR and corrected GR reflectivity was -1.88 dBZ. The PR-GR bias was found to increase with the amount of PR attenuation correction applied, with the PR-GR bias reaching -3.07 dBZ in cases where the attenuation correction applied is greater than 6 dBZ. Additional analysis indicated that the version 6 TRMM PR retrieval algorithm underestimates rainfall in case of convective rain in the lower part of the atmosphere by 30%-40%.

Schwaller, Mathew R.↗