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Materials Data on Pr12Ge5S28 by Materials Project

Pr12Ge5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.89–3.08 Å. In the second 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 2.81–3.08 Å. In the third 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 2.81–3.07 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 2.86–3.09 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.49 Å. In the sixth 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 2.88–3.06 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 2.80–3.18 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 2.88–3.22 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 2.89–3.22 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 2.82–3.18 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 2.89–3.21 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 2.82–3.17 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.25 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.26 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.21–2.25 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.26 Å. In the fifth Ge4+ site, Ge4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ge–S bond distances ranging from 2.43–2.52 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with four SPr3Ge tetrahedra and edges with two SPr4 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Pr3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge4+ atom. In the eighth S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with four SPr3Ge tetrahedra and corners with two SPr4 trigonal pyramids. In the ninth S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with four SPr3Ge tetrahedra, corners with two SPr4 trigonal pyramids, and an edgeedge with one SPr4 trigonal pyramid. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge4+ atom. In the eleventh S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with four SPr3Ge tetrahedra, corners with two SPr4 trigonal pyramids, and an edgeedge with one SPr4 trigonal pyramid. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded to three Pr3+ and one Ge4+ atom to form distorted corner-sharing SPr3Ge tetrahedra. In the fourteenth S2- site, S2- is bonded to three Pr3+ and one Ge4+ atom to form distorted corner-sharing SPr3Ge tetrahedra. In the fifteenth S2- site, S2- is bonded to three Pr3+ and one Ge4+ atom to form distorted corner-sharing SPr3Ge tetrahedra. In the sixteenth S2- site, S2- is bonded to three Pr3+ and one Ge4+ atom to form distorted corner-sharing SPr3Ge tetrahedra. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on LaPr3 by Materials Project

Pr3La is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent La atoms to form PrLa4Pr8 cuboctahedra that share corners with twelve equivalent PrLa4Pr8 cuboctahedra, edges with eight equivalent LaPr12 cuboctahedra, edges with sixteen PrLa4Pr8 cuboctahedra, faces with four equivalent LaPr12 cuboctahedra, and faces with fourteen PrLa4Pr8 cuboctahedra. There are four shorter (3.73 Å) and four longer (3.74 Å) Pr–Pr bond lengths. All Pr–La bond lengths are 3.73 Å. In the second Pr site, Pr is bonded to eight equivalent Pr and four equivalent La atoms to form PrLa4Pr8 cuboctahedra that share corners with four equivalent PrLa4Pr8 cuboctahedra, corners with eight equivalent LaPr12 cuboctahedra, edges with twenty-four PrLa4Pr8 cuboctahedra, faces with six equivalent LaPr12 cuboctahedra, and faces with twelve PrLa4Pr8 cuboctahedra. All Pr–La bond lengths are 3.74 Å. La is bonded to twelve Pr atoms to form LaPr12 cuboctahedra that share corners with four equivalent LaPr12 cuboctahedra, corners with eight equivalent PrLa4Pr8 cuboctahedra, edges with eight equivalent LaPr12 cuboctahedra, edges with sixteen equivalent PrLa4Pr8 cuboctahedra, faces with four equivalent LaPr12 cuboctahedra, and faces with fourteen PrLa4Pr8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Co13B2 by Materials Project

Pr3Co13B2 crystallizes in the hexagonal P6/mmm 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 Co atoms. There are a spread of Pr–Co bond distances ranging from 2.95–3.27 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Pr–Co bond lengths are 2.94 Å. All Pr–B bond lengths are 2.95 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of edge, face, and corner-sharing CoPr4Co8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.56 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. All Co–Co bond lengths are 2.48 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to four Pr, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.07 Å. 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 PrErMn4Co13 by Materials Project

ErPrMn4Co13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to three Mn and sixteen Co atoms. There are one shorter (2.99 Å) and two longer (3.26 Å) Er–Mn bond lengths. There are a spread of Er–Co bond distances ranging from 2.98–3.27 Å. Pr is bonded in a 10-coordinate geometry to one Mn and sixteen Co atoms. The Pr–Mn bond length is 3.04 Å. There are a spread of Pr–Co bond distances ranging from 2.99–3.32 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Er, three Mn, and ten Co atoms. There are one shorter (2.53 Å) and two longer (2.57 Å) Mn–Mn bond lengths. There are a spread of Mn–Co bond distances ranging from 2.50–2.76 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to one Pr, three Mn, and ten Co atoms. Both Mn–Mn bond lengths are 2.59 Å. There are a spread of Mn–Co bond distances ranging from 2.52–2.75 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to one Er, two Mn, and eight Co atoms. There are a spread of Mn–Co bond distances ranging from 2.40–2.45 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to one Er, one Pr, three Mn, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.61 Å. In the second Co site, Co is bonded in a 1-coordinate geometry to one Er, one Pr, three Mn, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.63 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to one Er, one Pr, four Mn, and six Co atoms. There are a spread of Co–Co bond distances ranging from 2.52–2.67 Å. In the fourth Co site, Co is bonded to one Er, two equivalent Pr, two Mn, and seven Co atoms to form a mixture of distorted edge, corner, and face-sharing CoPr2ErMn2Co7 cuboctahedra. There are one shorter (2.43 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to one Er, two equivalent Pr, three Mn, and six Co atoms to form distorted CoPr2ErMn3Co6 cuboctahedra that share corners with ten CoPr2ErMn3Co6 cuboctahedra, edges with five CoPr2ErMn2Co7 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. Both Co–Co bond lengths are 2.46 Å. In the sixth Co site, Co is bonded to two equivalent Er, one Pr, two Mn, and seven Co atoms to form a mixture of distorted edge, corner, and face-sharing CoPrEr2Mn2Co7 cuboctahedra. The Co–Co bond length is 2.43 Å. In the seventh Co site, Co is bonded to two equivalent Er, one Pr, three Mn, and six Co atoms to form distorted CoPrEr2Mn3Co6 cuboctahedra that share corners with ten CoPr2ErMn2Co7 cuboctahedra, edges with five CoPr2ErMn3Co6 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. In the eighth Co site, Co is bonded in a 12-coordinate geometry to one Er, one Pr, two Mn, and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(GaNi)2 by Materials Project

Pr3(NiGa)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Ni and five Ga atoms. There are a spread of Pr–Ni bond distances ranging from 2.83–3.32 Å. There are a spread of Pr–Ga bond distances ranging from 3.12–3.45 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to four equivalent Ni and five Ga atoms. There are two shorter (3.14 Å) and two longer (3.16 Å) Pr–Ni bond lengths. There are a spread of Pr–Ga bond distances ranging from 3.08–3.21 Å. Ni is bonded in a 10-coordinate geometry to six Pr, one Ni, and three Ga atoms. The Ni–Ni bond length is 2.70 Å. There are one shorter (2.52 Å) and two longer (2.60 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the second Ga site, Ga is bonded to eight Pr and four equivalent Ni atoms to form a mixture of distorted face, edge, and corner-sharing GaPr8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Sc by Materials Project

Pr3Sc is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Sc atoms to form PrPr8Sc4 cuboctahedra that share corners with twelve equivalent PrPr8Sc4 cuboctahedra, edges with eight equivalent ScPr12 cuboctahedra, edges with sixteen PrPr8Sc4 cuboctahedra, faces with four equivalent ScPr12 cuboctahedra, and faces with fourteen PrPr8Sc4 cuboctahedra. All Pr–Pr bond lengths are 3.63 Å. All Pr–Sc bond lengths are 3.63 Å. In the second Pr site, Pr is bonded to eight equivalent Pr and four equivalent Sc atoms to form PrPr8Sc4 cuboctahedra that share corners with four equivalent PrPr8Sc4 cuboctahedra, corners with eight equivalent ScPr12 cuboctahedra, edges with twenty-four PrPr8Sc4 cuboctahedra, faces with six equivalent ScPr12 cuboctahedra, and faces with twelve PrPr8Sc4 cuboctahedra. All Pr–Sc bond lengths are 3.63 Å. Sc is bonded to twelve Pr atoms to form ScPr12 cuboctahedra that share corners with four equivalent ScPr12 cuboctahedra, corners with eight equivalent PrPr8Sc4 cuboctahedra, edges with eight equivalent ScPr12 cuboctahedra, edges with sixteen equivalent PrPr8Sc4 cuboctahedra, faces with four equivalent ScPr12 cuboctahedra, and faces with fourteen PrPr8Sc4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Pr3Nb by Materials Project

Pr3Nb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Nb atoms to form distorted PrPr8Nb4 cuboctahedra that share corners with twelve equivalent PrPr8Nb4 cuboctahedra, edges with eight equivalent NbPr12 cuboctahedra, edges with sixteen PrPr8Nb4 cuboctahedra, faces with four equivalent NbPr12 cuboctahedra, and faces with fourteen PrPr8Nb4 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.52 Å) Pr–Pr bond lengths. All Pr–Nb bond lengths are 3.47 Å. In the second Pr site, Pr is bonded to eight equivalent Pr and four equivalent Nb atoms to form PrPr8Nb4 cuboctahedra that share corners with four equivalent PrPr8Nb4 cuboctahedra, corners with eight equivalent NbPr12 cuboctahedra, edges with twenty-four PrPr8Nb4 cuboctahedra, faces with six equivalent NbPr12 cuboctahedra, and faces with twelve PrPr8Nb4 cuboctahedra. All Pr–Nb bond lengths are 3.52 Å. Nb is bonded to twelve Pr atoms to form NbPr12 cuboctahedra that share corners with four equivalent NbPr12 cuboctahedra, corners with eight equivalent PrPr8Nb4 cuboctahedra, edges with eight equivalent NbPr12 cuboctahedra, edges with sixteen equivalent PrPr8Nb4 cuboctahedra, faces with four equivalent NbPr12 cuboctahedra, and faces with fourteen PrPr8Nb4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Pr4(BRh4)3 by Materials Project

Pr4(Rh4B)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Rh atoms to form PrRh12 cuboctahedra that share corners with twelve PrRh12 cuboctahedra, faces with six PrRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Pr–Rh bond distances ranging from 2.93–3.03 Å. In the second Pr site, Pr is bonded to twelve Rh atoms to form PrRh12 cuboctahedra that share corners with twelve PrRh12 cuboctahedra, faces with six PrRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of Pr–Rh bond distances ranging from 3.00–3.03 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent Pr and one B atom. The Rh–B bond length is 2.08 Å. In the second Rh site, Rh is bonded to four equivalent Pr and two B atoms to form a mixture of distorted corner, edge, and face-sharing RhPr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.16 Å) and one longer (2.20 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Pr atoms. In the fourth Rh site, Rh is bonded to four Pr and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhPr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.14 Å. In the fifth Rh site, Rh is bonded to four equivalent Pr and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhPr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.14 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight PrRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight equivalent PrRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGa2Ni3 by Materials Project

PrNi3Ga2 crystallizes in the hexagonal P-62m 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 nine Ni and nine Ga atoms. There are six shorter (3.10 Å) and three longer (3.17 Å) Pr–Ni bond lengths. There are three shorter (3.27 Å) and six longer (3.31 Å) Pr–Ga bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to twelve Ni atoms. There are six shorter (2.85 Å) and six longer (3.33 Å) Pr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Pr, four Ni, and four Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.98 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.49 Å. In the second Ni site, Ni is bonded to four Pr, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiPr4Ga4Ni4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.69 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.99 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Pr, six Ni, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Cr by Materials Project

Pr3Cr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Cr atoms to form distorted PrPr8Cr4 cuboctahedra that share corners with twelve equivalent PrPr8Cr4 cuboctahedra, edges with eight equivalent PrPr8Cr4 cuboctahedra, edges with eight equivalent CrPr12 cuboctahedra, faces with four equivalent CrPr12 cuboctahedra, and faces with ten equivalent PrPr8Cr4 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.57 Å) Pr–Pr bond lengths. All Pr–Cr bond lengths are 3.57 Å. In the second Pr site, Pr is bonded in a distorted square co-planar geometry to eight equivalent Pr and four equivalent Cr atoms. All Pr–Cr bond lengths are 3.44 Å. Cr is bonded to twelve Pr atoms to form CrPr12 cuboctahedra that share corners with four equivalent CrPr12 cuboctahedra, edges with eight equivalent CrPr12 cuboctahedra, edges with sixteen equivalent PrPr8Cr4 cuboctahedra, faces with four equivalent CrPr12 cuboctahedra, and faces with eight equivalent PrPr8Cr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrB4ClO8 by Materials Project

PrB4O8Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eight O and two equivalent Cl atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.81 Å. There are one shorter (2.87 Å) and one longer (2.90 Å) Pr–Cl bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.48 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pr and one B atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. Cl is bonded in a bent 120 degrees geometry to two equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Hf by Materials Project

Pr3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Hf atoms to form PrPr8Hf4 cuboctahedra that share corners with twelve equivalent PrPr8Hf4 cuboctahedra, edges with eight equivalent HfPr12 cuboctahedra, edges with sixteen PrPr8Hf4 cuboctahedra, faces with four equivalent HfPr12 cuboctahedra, and faces with fourteen PrPr8Hf4 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.57 Å) Pr–Pr bond lengths. All Pr–Hf bond lengths are 3.55 Å. In the second Pr site, Pr is bonded to eight equivalent Pr and four equivalent Hf atoms to form PrPr8Hf4 cuboctahedra that share corners with four equivalent PrPr8Hf4 cuboctahedra, corners with eight equivalent HfPr12 cuboctahedra, edges with twenty-four PrPr8Hf4 cuboctahedra, faces with six equivalent HfPr12 cuboctahedra, and faces with twelve PrPr8Hf4 cuboctahedra. All Pr–Hf bond lengths are 3.57 Å. Hf is bonded to twelve Pr atoms to form HfPr12 cuboctahedra that share corners with four equivalent HfPr12 cuboctahedra, corners with eight equivalent PrPr8Hf4 cuboctahedra, edges with eight equivalent HfPr12 cuboctahedra, edges with sixteen equivalent PrPr8Hf4 cuboctahedra, faces with four equivalent HfPr12 cuboctahedra, and faces with fourteen PrPr8Hf4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrErFe14B by Materials Project

ErPrFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to one Er, two equivalent Pr, sixteen Fe, and one B atom. The Er–Er bond length is 3.60 Å. Both Er–Pr bond lengths are 3.75 Å. There are a spread of Er–Fe bond distances ranging from 3.02–3.36 Å. The Er–B bond length is 2.87 Å. Pr is bonded in a 6-coordinate geometry to two equivalent Er, sixteen Fe, and two equivalent B atoms. There are a spread of Pr–Fe bond distances ranging from 3.04–3.22 Å. Both Pr–B bond lengths are 3.28 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Er, one Pr, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–B bond length is 2.09 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er, one Pr, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Pr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.51 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Er, one Pr, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.54 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Pr, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.08 Å. In the sixth Fe site, Fe is bonded to two equivalent Er, two equivalent Pr, and eight Fe atoms to form corner-sharing FePr2Er2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Er, two equivalent Pr, and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Zn by Materials Project

Pr3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Zn atoms to form distorted PrPr8Zn4 cuboctahedra that share corners with twelve equivalent PrPr8Zn4 cuboctahedra, edges with eight equivalent PrPr8Zn4 cuboctahedra, edges with eight equivalent ZnPr12 cuboctahedra, faces with four equivalent ZnPr12 cuboctahedra, and faces with ten equivalent PrPr8Zn4 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.51 Å) Pr–Pr bond lengths. All Pr–Zn bond lengths are 3.51 Å. In the second Pr site, Pr is bonded in a distorted square co-planar geometry to eight equivalent Pr and four equivalent Zn atoms. All Pr–Zn bond lengths are 3.44 Å. Zn is bonded to twelve Pr atoms to form ZnPr12 cuboctahedra that share corners with four equivalent ZnPr12 cuboctahedra, edges with eight equivalent ZnPr12 cuboctahedra, edges with sixteen equivalent PrPr8Zn4 cuboctahedra, faces with four equivalent ZnPr12 cuboctahedra, and faces with eight equivalent PrPr8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ge2Ru by Materials Project

Pr2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to four equivalent Ru and six Ge atoms. There are a spread of Pr–Ru bond distances ranging from 3.13–3.39 Å. There are a spread of Pr–Ge bond distances ranging from 3.05–3.34 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Pr–Ru bond lengths are 3.47 Å. There are a spread of Pr–Ge bond distances ranging from 3.00–3.46 Å. Ru is bonded in a 4-coordinate geometry to six Pr and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.49–2.66 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to five Pr and three equivalent Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Pr, one Ru, and one Ge atom. The Ge–Ge bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9Pr6Br34 by Materials Project

Ba9Pr6Br34 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Br atoms. All Ba–Br bond lengths are 3.31 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Br atoms. There are a spread of Ba–Br bond distances ranging from 3.31–3.80 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight Br atoms. All Pr–Br bond lengths are 3.08 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of Pr–Br bond distances ranging from 3.00–3.15 Å. There are six inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Ba atoms to form a mixture of edge and corner-sharing BrBa4 tetrahedra. In the second Br site, Br is bonded to three Ba and one Pr atom to form BrBa3Pr tetrahedra that share corners with twelve BrBa4 tetrahedra and edges with five BrBa3Pr tetrahedra. In the third Br site, Br is bonded to three equivalent Ba and one Pr atom to form a mixture of edge and corner-sharing BrBa3Pr tetrahedra. In the fourth Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Pr atoms. In the fifth Br site, Br is bonded in a 4-coordinate geometry to two equivalent Ba and two Pr atoms. In the sixth Br site, Br is bonded to two equivalent Ba and two equivalent Pr atoms to form BrBa2Pr2 tetrahedra that share corners with ten BrBa3Pr tetrahedra and edges with four BrBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(GeRu)2 by Materials Project

Pr3(RuGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 1-coordinate geometry to four equivalent Ru and five Ge atoms. There are a spread of Pr–Ru bond distances ranging from 2.92–3.19 Å. There are a spread of Pr–Ge bond distances ranging from 3.15–3.58 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. There are two shorter (3.14 Å) and two longer (3.25 Å) Pr–Ru bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.09–3.44 Å. Ru is bonded in a 9-coordinate geometry to six Pr and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.62 Å) Ru–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ru atoms. In the second Ge site, Ge is bonded to eight Pr and four equivalent Ru atoms to form a mixture of distorted corner, edge, and face-sharing GePr8Ru4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGa2Co3 by Materials Project

PrCo3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a hexagonal planar geometry to six equivalent Co and twelve equivalent Ga atoms. All Pr–Co bond lengths are 2.90 Å. All Pr–Ga bond lengths are 3.48 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve Co and six equivalent Ga atoms. There are six shorter (3.07 Å) and six longer (3.27 Å) Pr–Co bond lengths. All Pr–Ga bond lengths are 3.13 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Pr, four equivalent Co, and four equivalent Ga atoms to form a mixture of face and corner-sharing CoPr4Ga4Co4 cuboctahedra. All Co–Co bond lengths are 2.53 Å. All Co–Ga bond lengths are 2.54 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three Pr, two equivalent Co, and four equivalent Ga atoms. All Co–Ga bond lengths are 2.43 Å. Ga is bonded in a 12-coordinate geometry to four Pr, six Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗