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DOE OSTI2020

Materials Data on Pr6MnS10 by Materials Project

Pr6MnS10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.36 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.32 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.25 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.24 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.27 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.80–3.21 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.27 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.27 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.33 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.25 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.81–3.17 Å. In the twelfth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.13 Å. In the thirteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.31 Å. In the fourteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.11 Å. In the fifteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.11 Å. In the sixteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.23 Å. In the seventeenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.80–3.36 Å. In the eighteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.21 Å. In the nineteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.17 Å. In the twentieth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.80–3.22 Å. In the twenty-first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.17 Å. In the twenty-second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.26 Å. In the twenty-third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.26 Å. In the twenty-fourth Pr3+ site, Pr3+ is bonded in a distorted hexagonal bipyramidal geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.16 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Mn–S bond distances ranging from 2.55–3.24 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.49–3.27 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mn–S bond distances ranging from 2.51–3.06 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Mn–S bond distances ranging from 2.48–2.98 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the eighteenth S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 square pyramids that share corners with two equivalent SPr5 square pyramids, a cornercorner with one SPr5 trigonal bipyramid, an edgeedge with one SPr5 square pyramid, and edges with four SPr4Mn trigonal bipyramids. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the twentieth S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 square pyramids that share corners with two equivalent SPr5 square pyramids, corners with three SPr4Mn trigonal bipyramids, an edgeedge with one SPr5 square pyramid, edges with two SPr5 trigonal bipyramids, and a faceface with one SPr5 trigonal bipyramid. In the twenty-first S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the twenty-second S2- site, S2- is bonded to four Pr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SPr4Mn trigonal bipyramids. In the twenty-third S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the twenty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the twenty-sixth S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the twenty-seventh S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the twenty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the thirtieth S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the thirty-first S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 trigonal bipyramids that share corners with three SPr4Mn trigonal bipyramids, edges with three SPr5 square pyramids, an edgeedge with one SPr5 trigonal bipyramid, and a faceface with one SPr5 square pyramid. In the thirty-second S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the thirty-third S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the thirty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the thirty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the thirty-sixth S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the thirty-seventh S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the thirty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the thirty-ninth S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the fortieth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5SiGe2 by Materials Project

Pr5Ge2Si crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Ge and two equivalent Si atoms. There are a spread of Pr–Ge bond distances ranging from 3.22–3.24 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 5-coordinate geometry to three Ge and two equivalent Si atoms. There are one shorter (3.07 Å) and two longer (3.62 Å) Pr–Ge bond lengths. There are one shorter (3.04 Å) and one longer (3.22 Å) Pr–Si bond lengths. In the third Pr site, Pr is bonded in a 5-coordinate geometry to three Ge and two equivalent Si atoms. There are one shorter (3.24 Å) and two longer (3.63 Å) Pr–Ge bond lengths. Both Pr–Si bond lengths are 3.06 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Ge and two equivalent Si atoms. There are a spread of Pr–Ge bond distances ranging from 3.05–3.22 Å. Both Pr–Si bond lengths are 3.62 Å. In the fifth Pr site, Pr is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.06–3.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Pr atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Pr atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Pr atoms. Si is bonded in a 9-coordinate geometry to nine Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4In8Ni7 by Materials Project

Pr4Ni7In8 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Ni and six In atoms. There are two shorter (2.85 Å) and four longer (3.42 Å) Pr–Ni bond lengths. There are four shorter (3.42 Å) and two longer (3.48 Å) Pr–In bond lengths. In the second Pr site, Pr is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.86 Å) and two longer (3.15 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.33–3.50 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to ten Ni and eight In atoms. There are a spread of Pr–Ni bond distances ranging from 3.12–3.28 Å. There are a spread of Pr–In bond distances ranging from 3.32–3.56 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Ni, and four In atoms. All Ni–Ni bond lengths are 2.56 Å. There are two shorter (2.72 Å) and two longer (2.82 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Pr, one Ni, and five In atoms. The Ni–Ni bond length is 2.40 Å. There are a spread of Ni–In bond distances ranging from 2.62–2.91 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Pr, one Ni, and five In atoms. The Ni–Ni bond length is 2.81 Å. There are a spread of Ni–In bond distances ranging from 2.60–2.68 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to three Pr, four Ni, and three In atoms. The Ni–Ni bond length is 2.61 Å. There are one shorter (2.48 Å) and two longer (2.66 Å) Ni–In bond lengths. There are seven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Pr, two equivalent Ni, and six In atoms. There are a spread of In–In bond distances ranging from 3.03–3.31 Å. In the second In site, In is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Ni, and four In atoms. Both In–In bond lengths are 3.02 Å. In the third In site, In is bonded in a 12-coordinate geometry to five Pr, two equivalent Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.10–3.19 Å. In the fourth In site, In is bonded to four equivalent Pr, four equivalent Ni, and four equivalent In atoms to form distorted face-sharing InPr4In4Ni4 cuboctahedra. In the fifth In site, In is bonded to four equivalent Pr and eight Ni atoms to form distorted face-sharing InPr4Ni8 cuboctahedra. In the sixth In site, In is bonded in a 12-coordinate geometry to five Pr, six Ni, and one In atom. In the seventh In site, In is bonded in a distorted water-like geometry to four Pr, two equivalent Ni, and six In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPr6FeI10 by Materials Project

CsPr6FeI10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six I atoms. There are a spread of Cs–I bond distances ranging from 4.01–4.35 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Fe and five I atoms. The Pr–Fe bond length is 2.63 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.70 Å. In the second Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. The Pr–Fe bond length is 2.66 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.59 Å. In the third Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Fe bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.51 Å. In the fourth Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Fe bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.19–3.53 Å. Fe is bonded to six Pr atoms to form FePr6 octahedra that share a cornercorner with one ICsPr3 tetrahedra and an edgeedge with one ICsPr3 tetrahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to one Cs and two Pr atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Pr atoms. In the fifth I site, I is bonded to one Cs and three Pr atoms to form distorted ICsPr3 tetrahedra that share a cornercorner with one FePr6 octahedra and an edgeedge with one FePr6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the sixth I site, I is bonded in a 3-coordinate geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pr10Os2I17 by Materials Project

Cs2Pr10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form distorted CsI12 cuboctahedra that share corners with fourteen PrOsI5 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cs–I bond distances ranging from 4.25–4.56 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Os and five I atoms to form PrOsI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two PrOsI5 octahedra, edges with six PrOsI5 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. The Pr–Os bond length is 2.87 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.50 Å. In the second Pr site, Pr is bonded to one Os and five I atoms to form distorted PrOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five PrOs2I4 octahedra, edges with five PrOsI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–10°. The Pr–Os bond length is 2.79 Å. There are a spread of Pr–I bond distances ranging from 3.27–3.51 Å. In the third Pr site, Pr is bonded to two equivalent Os and four I atoms to form PrOs2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three PrOsI5 octahedra, and edges with eight PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.87 Å) and one longer (2.95 Å) Pr–Os bond lengths. There are a spread of Pr–I bond distances ranging from 3.36–3.49 Å. In the fourth Pr site, Pr is bonded to one Os and five I atoms to form distorted PrOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four PrOsI5 octahedra, edges with five PrOsI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Pr–Os bond length is 2.76 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.50 Å. Os is bonded to six Pr atoms to form edge-sharing OsPr6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three Pr atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four Pr atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pr10Co2I17 by Materials Project

Cs2Pr10Co2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form distorted CsI12 cuboctahedra that share corners with fourteen PrCoI5 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Cs–I bond distances ranging from 4.18–4.52 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Co and five I atoms to form PrCoI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two PrCoI5 octahedra, edges with six PrCoI5 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. The Pr–Co bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.46 Å. In the second Pr site, Pr is bonded to one Co and five I atoms to form distorted PrCoI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five PrCo2I4 octahedra, edges with five PrCoI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–11°. The Pr–Co bond length is 2.71 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.51 Å. In the third Pr site, Pr is bonded to two equivalent Co and four I atoms to form PrCo2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three PrCoI5 octahedra, and edges with eight PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.77 Å) and one longer (2.90 Å) Pr–Co bond lengths. There are a spread of Pr–I bond distances ranging from 3.34–3.49 Å. In the fourth Pr site, Pr is bonded to one Co and five I atoms to form distorted PrCoI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four PrCoI5 octahedra, edges with five PrCoI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. The Pr–Co bond length is 2.66 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.49 Å. Co is bonded to six Pr atoms to form edge-sharing CoPr6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four Pr atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to two equivalent Cs and two Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pr10Ru2I17 by Materials Project

Cs2Pr10Ru2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form distorted CsI12 cuboctahedra that share corners with fourteen PrRuI5 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six PrRuI5 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cs–I bond distances ranging from 4.25–4.55 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Ru and five I atoms to form distorted PrRuI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two PrRuI5 octahedra, edges with six PrRuI5 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–8°. The Pr–Ru bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.49 Å. In the second Pr site, Pr is bonded to one Ru and five I atoms to form distorted PrRuI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five PrRu2I4 octahedra, edges with five PrRuI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–9°. The Pr–Ru bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.50 Å. In the third Pr site, Pr is bonded to two equivalent Ru and four I atoms to form PrRu2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three PrRuI5 octahedra, and edges with eight PrRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.92 Å) and one longer (2.99 Å) Pr–Ru bond lengths. There are a spread of Pr–I bond distances ranging from 3.31–3.44 Å. In the fourth Pr site, Pr is bonded to one Ru and five I atoms to form distorted PrRuI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four PrRuI5 octahedra, edges with five PrRuI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Pr–Ru bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.51 Å. Ru is bonded to six Pr atoms to form edge-sharing RuPr6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three Pr atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the fifth I site, I is bonded in a square co-planar geometry to four Pr atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr9(Ni13P6)2 by Materials Project

Pr9(Ni13P6)2 crystallizes in the hexagonal P-6m2 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 twelve Ni and four equivalent P atoms. There are a spread of Pr–Ni bond distances ranging from 2.91–3.19 Å. All Pr–P bond lengths are 3.12 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Pr–Ni bond distances ranging from 3.02–3.14 Å. All Pr–P bond lengths are 3.00 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 2.99–3.12 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Pr–P bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent P atoms. All Ni–P bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the third Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Pr, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.48 Å. The Ni–P bond length is 2.16 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Pr and eight Ni atoms. There are two shorter (2.39 Å) and two longer (2.52 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to six Pr, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.28 Å. In the seventh Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.36 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Pr, one Ni, and three P atoms. There are one shorter (2.24 Å) and two longer (2.36 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Pr and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Fe12P7 by Materials Project

Pr2Fe12P7 crystallizes in the monoclinic Pm 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 twelve Fe and six P atoms. There are a spread of Pr–Fe bond distances ranging from 3.03–3.19 Å. All Pr–P bond lengths are 2.94 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to nine Fe and six P atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.12 Å. All Pr–P bond lengths are 2.90 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to three Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePr3P4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to three Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePr3P4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.31 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded to three Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePr3P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded to one Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePrP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.30 Å. In the fifth Fe site, Fe is bonded to one Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePrP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.30 Å. In the sixth Fe site, Fe is bonded to one Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePrP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.30 Å. In the seventh Fe site, Fe is bonded to three Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.36 Å. In the eighth Fe site, Fe is bonded to three Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.27–2.37 Å. In the ninth Fe site, Fe is bonded to three Pr and four P atoms to form a mixture of distorted edge, corner, and face-sharing FePr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.37 Å. In the tenth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.58 Å. In the eleventh Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.56 Å. In the twelfth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.57 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Fe atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrIn2Pd by Materials Project

PrPdIn2 crystallizes in the tetragonal I4mm 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 four equivalent Pd and eight In atoms. All Pr–Pd bond lengths are 3.15 Å. There are four shorter (3.47 Å) and four longer (3.56 Å) Pr–In bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to three Pd and nine In atoms. There are two shorter (3.21 Å) and one longer (3.55 Å) Pr–Pd bond lengths. There are a spread of Pr–In bond distances ranging from 3.28–3.58 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to four Pd and eight In atoms. There are a spread of Pr–Pd bond distances ranging from 3.18–3.35 Å. There are a spread of Pr–In bond distances ranging from 3.32–3.64 Å. In the fourth Pr site, Pr is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Pr–Pd bond lengths are 3.33 Å. There are four shorter (3.43 Å) and four longer (3.58 Å) Pr–In bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to five Pr and five In atoms. There are a spread of Pd–In bond distances ranging from 2.89–3.09 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four Pr and six In atoms. There are a spread of Pd–In bond distances ranging from 2.84–3.05 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Pd–In bond distances ranging from 2.90–2.94 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to four Pr, three Pd, and one In atom. The In–In bond length is 3.29 Å. In the second In site, In is bonded in a 3-coordinate geometry to five Pr and three Pd atoms. In the third In site, In is bonded in a 11-coordinate geometry to six Pr, three Pd, and two equivalent In atoms. In the fourth In site, In is bonded in a 3-coordinate geometry to two equivalent Pr and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Ge3Pt2)2 by Materials Project

Pr3Pt4Ge6 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 8-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.30–3.33 Å. There are a spread of Pr–Ge bond distances ranging from 3.13–3.18 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.39–3.46 Å. There are a spread of Pr–Ge bond distances ranging from 3.29–3.48 Å. In the third Pr site, Pr is bonded in a 2-coordinate geometry to six Pt and nine Ge atoms. There are four shorter (3.38 Å) and two longer (3.42 Å) Pr–Pt bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.31–3.50 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to five Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.78 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.57 Å. In the third Pt site, Pt is bonded in a 5-coordinate geometry to four Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.58 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to five Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.77 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Pr and four Pt atoms. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to four Pr and three Pt atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Pr and three Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Pr, three Pt, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to four Pr, three Pt, and one Ge atom. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to four Pr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Si4Ni7 by Materials Project

Pr6Ni7Si4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to five Ni and four equivalent Si atoms. There are a spread of Pr–Ni bond distances ranging from 2.80–3.53 Å. There are two shorter (3.13 Å) and two longer (3.17 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 8-coordinate geometry to seven Ni and four Si atoms. There are a spread of Pr–Ni bond distances ranging from 2.82–3.46 Å. There are a spread of Pr–Si bond distances ranging from 3.07–3.28 Å. In the third Pr site, Pr is bonded to eight Ni and four equivalent Si atoms to form a mixture of distorted edge and face-sharing PrSi4Ni8 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 2.95–3.38 Å. All Pr–Si bond lengths are 3.26 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to six Ni and four Si atoms. There are a spread of Pr–Ni bond distances ranging from 2.84–3.41 Å. There are a spread of Pr–Si bond distances ranging from 3.07–3.39 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Pr, one Ni, and three Si atoms. The Ni–Ni bond length is 2.68 Å. There are a spread of Ni–Si bond distances ranging from 2.31–2.36 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr, two equivalent Ni, and one Si atom. There are one shorter (2.52 Å) and one longer (2.56 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.44 Å. In the third Ni site, Ni is bonded in a 7-coordinate geometry to four Pr, one Ni, and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.38 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to seven Pr and two equivalent Si atoms. Both Ni–Si bond lengths are 2.63 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Pr and four Ni atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Pr and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr11In9Ni4 by Materials Project

Pr11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Pr–In bond lengths are 3.34 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Pr–Ni bond lengths are 3.01 Å. There are two shorter (3.39 Å) and four longer (3.45 Å) Pr–In bond lengths. In the third Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six In atoms. Both Pr–Ni bond lengths are 2.86 Å. There are a spread of Pr–In bond distances ranging from 3.27–3.59 Å. In the fourth Pr site, Pr is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Pr–Ni bond lengths are 3.03 Å. There are two shorter (3.40 Å) and four longer (3.47 Å) Pr–In bond lengths. In the fifth Pr site, Pr is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.37 Å) and four longer (3.60 Å) Pr–In bond lengths. Ni is bonded in a 6-coordinate geometry to six Pr and three In atoms. There are a spread of Ni–In bond distances ranging from 3.03–3.24 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Pr, one Ni, and one In atom. The In–In bond length is 3.07 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Pr, one Ni, and one In atom. The In–In bond length is 3.12 Å. In the third In site, In is bonded to eight Pr and four equivalent Ni atoms to form face-sharing InPr8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Al3Fe11 by Materials Project

Pr6Fe11Al3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of Pr–Fe bond distances ranging from 2.98–3.33 Å. Both Pr–Al bond lengths are 3.38 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The Pr–Fe bond length is 3.18 Å. There are a spread of Pr–Al bond distances ranging from 3.30–3.36 Å. In the third Pr site, Pr is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.08 Å) and four longer (3.21 Å) Pr–Fe bond lengths. There are four shorter (3.25 Å) and one longer (3.39 Å) Pr–Al bond lengths. In the fourth Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.28 Å. The Pr–Al bond length is 3.38 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.68 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Pr, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.55 Å. There are one shorter (2.51 Å) and two longer (2.58 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to two Pr, nine Fe, and one Al atom to form a mixture of face and corner-sharing FePr2AlFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.62 Å. The Fe–Al bond length is 2.63 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Al atoms to form a mixture of face and corner-sharing FeAl2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. Both Fe–Al bond lengths are 2.59 Å. In the fifth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten Pr atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Pr, six Fe, and one Al atom. The Al–Al bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(InCu3)3 by Materials Project

Pr2(Cu3In)3 is beta Uranium-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to twelve Cu and seven In atoms. There are a spread of Pr–Cu bond distances ranging from 2.99–3.44 Å. There are a spread of Pr–In bond distances ranging from 3.34–3.55 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Cu and two equivalent In atoms. There are a spread of Pr–Cu bond distances ranging from 2.94–3.36 Å. Both Pr–In bond lengths are 3.43 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to twelve Cu and six In atoms. There are a spread of Pr–Cu bond distances ranging from 3.06–3.40 Å. There are two shorter (3.39 Å) and four longer (3.46 Å) Pr–In bond lengths. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, two equivalent Cu, and five In atoms. Both Cu–Cu bond lengths are 2.63 Å. There are a spread of Cu–In bond distances ranging from 2.68–3.13 Å. In the second Cu site, Cu is bonded to three Pr, six Cu, and three In atoms to form distorted CuPr3In3Cu6 cuboctahedra that share a cornercorner with one InPr3In2Cu7 cuboctahedra, corners with ten CuPr3In3Cu6 cuboctahedra, edges with five CuPr3In2Cu7 cuboctahedra, faces with two equivalent InPr3In2Cu7 cuboctahedra, and faces with seven CuPr3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.68 Å. There are a spread of Cu–In bond distances ranging from 2.66–2.93 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three Pr, six Cu, and two In atoms. There are two shorter (2.50 Å) and two longer (2.95 Å) Cu–Cu bond lengths. There are one shorter (2.65 Å) and one longer (2.87 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded to three Pr, seven Cu, and two equivalent In atoms to form CuPr3In2Cu7 cuboctahedra that share corners with two equivalent InPr3In2Cu7 cuboctahedra, corners with nine CuPr3In3Cu6 cuboctahedra, edges with six CuPr3In3Cu6 cuboctahedra, a faceface with one InPr3In2Cu7 cuboctahedra, and faces with nine CuPr3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.66 Å. Both Cu–In bond lengths are 2.89 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, three Cu, and four In atoms. Both Cu–Cu bond lengths are 2.62 Å. There are a spread of Cu–In bond distances ranging from 2.66–3.08 Å. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three Pr and nine Cu atoms. There are two shorter (2.57 Å) and one longer (3.08 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded to three Pr, six Cu, and three In atoms to form distorted CuPr3In3Cu6 cuboctahedra that share corners with two equivalent InPr3In2Cu7 cuboctahedra, corners with eleven CuPr3In3Cu6 cuboctahedra, an edgeedge with one InPr3In2Cu7 cuboctahedra, edges with five CuPr3In3Cu6 cuboctahedra, faces with two equivalent InPr3In2Cu7 cuboctahedra, and faces with seven CuPr3In3Cu6 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.66 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.67–2.99 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four Pr, eight Cu, and two equivalent In atoms. Both In–In bond lengths are 2.96 Å. In the second In site, In is bonded in a 1-coordinate geometry to four Pr and ten Cu atoms. In the third In site, In is bonded to three equivalent Pr, seven Cu, and two equivalent In atoms to form distorted InPr3In2Cu7 cuboctahedra that share corners with four equivalent InPr3In2Cu7 cuboctahedra, corners with eight CuPr3In3Cu6 cuboctahedra, edges with two equivalent CuPr3In3Cu6 cuboctahedra, edges with two equivalent InPr3In2Cu7 cuboctahedra, and faces with nine CuPr3In3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Sn3Pd2)2 by Materials Project

Pr3(Pd2Sn3)2 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 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.49–3.67 Å. There are a spread of Pr–Sn bond distances ranging from 3.41–3.74 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.44–3.54 Å. There are a spread of Pr–Sn bond distances ranging from 3.45–3.76 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.35–3.62 Å. There are a spread of Pr–Sn bond distances ranging from 3.29–3.73 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.65–2.88 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.62–2.77 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.61–2.75 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to four Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.68–2.78 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Pr, three Pd, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Pr and four Pd atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Pr and four Pd atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to six Pr and three Pd atoms. In the fifth Sn site, Sn is bonded in a distorted trigonal planar geometry to five Pr and three Pd atoms. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Pr, three equivalent Pd, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Co7B3 by Materials Project

Pr2Co7B3 crystallizes in the hexagonal P6/mmm 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 two Pr, twelve Co, and six equivalent B atoms. There are one shorter (3.06 Å) and one longer (3.31 Å) Pr–Pr bond lengths. There are six shorter (2.89 Å) and six longer (3.03 Å) Pr–Co bond lengths. All Pr–B bond lengths are 2.98 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to two equivalent Pr, twelve equivalent Co, and six equivalent B atoms. All Pr–Co bond lengths are 2.96 Å. All Pr–B bond lengths are 2.97 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Pr and six equivalent Co atoms. All Pr–Co bond lengths are 2.97 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Pr, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.49 Å. Both Co–B bond lengths are 2.06 Å. In the second Co site, Co is bonded in a distorted rectangular see-saw-like geometry to four Pr and four B atoms. There are two shorter (2.09 Å) and two longer (2.10 Å) Co–B bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Co atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Pr and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ni12P5 by Materials Project

Pr2Ni12P5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to fourteen Ni and four P atoms. There are a spread of Pr–Ni bond distances ranging from 2.99–3.48 Å. There are two shorter (2.98 Å) and two longer (3.01 Å) Pr–P bond lengths. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven P atoms. There are a spread of Pr–P bond distances ranging from 3.06–3.13 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Pr and two P atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to one Pr and three P atoms. There are one shorter (2.14 Å) and two longer (2.32 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.32 Å. In the fourth Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.27 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to one Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.42 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.20–2.43 Å. In the seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr and three equivalent P atoms. There are one shorter (2.19 Å) and two longer (2.34 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Pr and three P atoms. There are one shorter (2.17 Å) and two longer (2.31 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to one Pr and three P atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Pr and two P atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a distorted trigonal planar geometry to one Pr and three P atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr and three P atoms. There are one shorter (2.18 Å) and two longer (2.32 Å) Ni–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to three Pr and six Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms.

36 MATERIALS SCIENCE↗