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DOE OSTI2020

Materials Data on PrTh by Materials Project

ThPr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Pr atoms to form ThPr6Th6 cuboctahedra that share corners with twelve ThPr6Th6 cuboctahedra, edges with twelve ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent ThPr6Th6 cuboctahedra, and faces with twelve PrPr6Th6 cuboctahedra. All Th–Th bond lengths are 3.60 Å. All Th–Pr bond lengths are 3.66 Å. In the second Th site, Th is bonded to ten equivalent Th and six Pr atoms to form ThPr6Th10 cuboctahedra that share corners with ten PrPr6Th6 cuboctahedra, corners with twelve ThPr6Th6 cuboctahedra, edges with eight PrPr6Th6 cuboctahedra, edges with sixteen ThPr6Th6 cuboctahedra, faces with sixteen equivalent ThPr6Th10 cuboctahedra, and faces with eighteen PrPr6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.60–7.21 Å. All Th–Pr bond lengths are 3.66 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded to six equivalent Th and six equivalent Pr atoms to form PrPr6Th6 cuboctahedra that share corners with twelve PrPr6Th6 cuboctahedra, edges with twelve equivalent ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent PrPr6Th6 cuboctahedra, and faces with twelve equivalent ThPr6Th6 cuboctahedra. All Pr–Pr bond lengths are 3.60 Å. In the second Pr site, Pr is bonded to six Th and six equivalent Pr atoms to form PrPr6Th6 cuboctahedra that share corners with five equivalent ThPr6Th10 cuboctahedra, corners with twelve PrPr6Th6 cuboctahedra, edges with ten ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent PrPr6Th6 cuboctahedra, and faces with fifteen ThPr6Th6 cuboctahedra. All Pr–Th bond lengths are 3.66 Å. All Pr–Pr bond lengths are 3.60 Å. In the third Pr site, Pr is bonded to six Th and six equivalent Pr atoms to form PrPr6Th6 cuboctahedra that share corners with five equivalent ThPr6Th10 cuboctahedra, corners with twelve PrPr6Th6 cuboctahedra, edges with ten ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent PrPr6Th6 cuboctahedra, and faces with fifteen ThPr6Th6 cuboctahedra. All Pr–Pr bond lengths are 3.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ni7P4 by Materials Project

Pr2Ni7P4 crystallizes in the orthorhombic Pmn2_1 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 eleven Ni and five P atoms. There are a spread of Pr–Ni bond distances ranging from 3.01–3.33 Å. There are a spread of Pr–P bond distances ranging from 2.98–3.07 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to eleven Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.01–3.32 Å. There are a spread of Pr–P bond distances ranging from 2.92–2.97 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr and three P atoms. There are one shorter (2.16 Å) and two longer (2.31 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.33–2.54 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to two Pr and three P atoms. There are one shorter (2.15 Å) and two longer (2.32 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge and corner-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.38 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.38 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.40 Å. In the seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three Pr and three P atoms. There are one shorter (2.18 Å) and two longer (2.33 Å) Ni–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Pr and six 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 two equivalent Pr and seven Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Pr4Cl9O2 by Materials Project

Na2Pr4O2Cl9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded to six Cl atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are a spread of Na–Cl bond distances ranging from 2.83–2.96 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.41 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.15 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and seven Cl atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Pr–O bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.92–3.42 Å. In the third Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.39 Å. There are a spread of Pr–Cl bond distances ranging from 2.92–3.27 Å. O is bonded to four Pr atoms to form edge-sharing OPr4 tetrahedra. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a see-saw-like geometry to two equivalent Na and two Pr atoms. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Pr atoms. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Pr atoms. In the fourth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Na and four Pr atoms. In the fifth Cl site, Cl is bonded in a rectangular see-saw-like geometry to two equivalent Na and two Pr atoms. In the sixth Cl site, Cl is bonded in a distorted T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Pr4Cl9O2 by Materials Project

K2Pr4O2Cl9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.03–3.43 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.40 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.13 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and seven Cl atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Pr–O bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.90–3.32 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.40 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.17 Å. O is bonded to four Pr atoms to form OPr4 tetrahedra that share corners with six ClK2Pr2 trigonal pyramids, edges with two equivalent OPr4 tetrahedra, and edges with two ClK2Pr2 trigonal pyramids. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded to two equivalent K and two Pr atoms to form distorted ClK2Pr2 trigonal pyramids that share corners with two equivalent OPr4 tetrahedra, corners with three ClK2Pr2 trigonal pyramids, an edgeedge with one OPr4 tetrahedra, and edges with two ClK2Pr2 trigonal pyramids. In the second Cl site, Cl is bonded to one K and three Pr atoms to form distorted ClKPr3 trigonal pyramids that share corners with four equivalent OPr4 tetrahedra, corners with three ClK2Pr2 trigonal pyramids, an edgeedge with one OPr4 tetrahedra, and edges with two ClK2Pr2 trigonal pyramids. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Pr atoms. In the fourth Cl site, Cl is bonded in a 6-coordinate geometry to two equivalent K and four Pr atoms. In the fifth Cl site, Cl is bonded in a distorted linear geometry to two Pr atoms. In the sixth Cl site, Cl is bonded in a 5-coordinate geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5(CBr4)2 by Materials Project

Pr5(CBr4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, a cornercorner with one PrC2Br5 pentagonal bipyramid, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with two PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 4°. Both Pr–C bond lengths are 2.63 Å. There are a spread of Pr–Br bond distances ranging from 2.93–3.25 Å. In the second Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, edges with four PrCBr5 octahedra, edges with three PrC2Br5 pentagonal bipyramids, a faceface with one PrC4Br4 hexagonal bipyramid, and faces with two PrC2Br5 pentagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.70–2.75 Å. There are a spread of Pr–Br bond distances ranging from 3.09–3.21 Å. In the third Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share corners with two PrC2Br5 pentagonal bipyramids, edges with two PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.31 Å. There are a spread of Pr–Br bond distances ranging from 2.96–3.27 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 2.94–3.26 Å. In the fifth Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrCBr5 octahedra, edges with four PrCBr5 octahedra, edges with three PrC2Br5 pentagonal bipyramids, a faceface with one PrC4Br4 hexagonal bipyramid, and faces with two PrC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Pr–C bond distances ranging from 2.69–2.76 Å. There are a spread of Pr–Br bond distances ranging from 3.07–3.18 Å. In the sixth Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with three PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.60 Å) and one longer (2.61 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.95–3.23 Å. In the seventh Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with three PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.62 Å) and one longer (2.63 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.94–3.21 Å. In the eighth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form PrCBr5 octahedra that share edges with two PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with four PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.31 Å. There are a spread of Pr–Br bond distances ranging from 2.96–3.21 Å. In the ninth Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 14°. Both Pr–C bond lengths are 2.62 Å. There are a spread of Pr–Br bond distances ranging from 2.88–3.20 Å. In the tenth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two PrC4Br4 hexagonal bipyramids, edges with two equivalent PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 2.89–3.37 Å. There are four inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. In the third C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. In the fourth C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. There are sixteen 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 an L-shaped geometry to two Pr3+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four 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 distorted square co-planar geometry to four 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 3-coordinate geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Pr3+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the thirteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifteenth Br1- site, Br1- is bonded in a T-shaped geometry to three Pr3+ atoms. In the sixteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Al19Co6 by Materials Project

Pr2Co6Al19 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 12-coordinate geometry to two Co and thirteen Al atoms. There are one shorter (3.39 Å) and one longer (3.44 Å) Pr–Co bond lengths. There are a spread of Pr–Al bond distances ranging from 3.07–3.30 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to two Co and thirteen Al atoms. There are one shorter (3.36 Å) and one longer (3.45 Å) Pr–Co bond lengths. There are a spread of Pr–Al bond distances ranging from 3.05–3.40 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to two Pr and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.42–2.50 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to two Pr and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.41–2.53 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.33–2.62 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.35–2.67 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to two Pr, three Co, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.04 Å. In the third Al site, Al is bonded in a distorted bent 150 degrees geometry to one Pr, two equivalent Co, and two equivalent Al atoms. Both Al–Al bond lengths are 2.91 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two Pr, two Co, and one Al atom. The Al–Al bond length is 2.60 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Pr, three Co, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.90 Å. In the sixth Al site, Al is bonded in a 4-coordinate geometry to one Pr, four Co, and two Al atoms. In the seventh Al site, Al is bonded in a 4-coordinate geometry to one Pr, four Co, and two Al atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two Pr, two Co, and six Al atoms. There are one shorter (2.93 Å) and one longer (2.98 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two Pr, two Co, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the tenth Al site, Al is bonded in a 3-coordinate geometry to three Co and two Al atoms. In the eleventh Al site, Al is bonded in a distorted bent 150 degrees geometry to one Pr, two equivalent Co, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4MgCo by Materials Project

MgPr4Co crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Pr atoms to form a mixture of corner and face-sharing MgPr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Pr bond distances ranging from 3.45–3.67 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Pr, and three equivalent Co atoms. All Pr–Pr bond lengths are 3.62 Å. All Pr–Co bond lengths are 2.92 Å. In the second Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg, ten Pr, and two equivalent Co atoms. There are four shorter (3.76 Å) and four longer (3.79 Å) Pr–Pr bond lengths. Both Pr–Co bond lengths are 3.62 Å. In the third Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Pr, and two equivalent Co atoms. Both Pr–Co bond lengths are 2.91 Å. Co is bonded in a 6-coordinate geometry to nine Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3MgNi14 by Materials Project

Pr3MgNi14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four Pr and twelve Ni atoms. There are three shorter (3.14 Å) and one longer (3.32 Å) Mg–Pr bond lengths. There are a spread of Mg–Ni bond distances ranging from 2.84–3.06 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.89–3.27 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Mg and eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.89–3.20 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Ni atoms. There are six shorter (2.90 Å) and six longer (2.95 Å) Pr–Ni bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to one Mg, four Pr, and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4MgNi7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.52 Å. In the second Ni site, Ni is bonded to two equivalent Mg, three Pr, and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiPr3Mg2Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.51 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.46 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.46 Å. In the seventh Ni site, Ni is bonded to three equivalent Mg, three equivalent Pr, and six Ni atoms to form NiPr3Mg3Ni6 cuboctahedra that share corners with twelve NiPr4MgNi7 cuboctahedra, edges with six equivalent NiPr3Mg3Ni6 cuboctahedra, and faces with eighteen NiPr4MgNi7 cuboctahedra. In the eighth Ni site, Ni is bonded to four Pr and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiPr4Ni8 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4MgNi by Materials Project

Pr4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Pr atoms to form a mixture of face and corner-sharing MgPr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Pr bond distances ranging from 3.44–3.65 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Pr, and two equivalent Ni atoms. All Pr–Pr bond lengths are 3.76 Å. Both Pr–Ni bond lengths are 2.93 Å. In the second Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg, ten Pr, and two equivalent Ni atoms. There are two shorter (3.65 Å) and four longer (3.73 Å) Pr–Pr bond lengths. Both Pr–Ni bond lengths are 3.65 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Pr, and three equivalent Ni atoms. All Pr–Ni bond lengths are 2.90 Å. Ni is bonded in a 6-coordinate geometry to nine Pr atoms.

36 MATERIALS SCIENCE↗
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↗