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DOE OSTI2020

Materials Data on Pr2Tl by Materials Project

Pr2Tl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eight Pr and six equivalent Tl atoms. There are two shorter (3.50 Å) and six longer (3.69 Å) Pr–Pr bond lengths. All Pr–Tl bond lengths are 3.69 Å. In the second Pr site, Pr is bonded to six equivalent Pr and five equivalent Tl atoms to form a mixture of distorted corner and face-sharing PrPr6Tl5 trigonal bipyramids. There are three shorter (3.25 Å) and two longer (3.50 Å) Pr–Tl bond lengths. Tl is bonded in a 11-coordinate geometry to eleven Pr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr2B5 by Materials Project

Pr2B5 crystallizes in the monoclinic C2/c 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 B atoms. There are a spread of Pr–B bond distances ranging from 2.72–3.27 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Pr–B bond distances ranging from 2.71–3.00 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Pr and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.84 Å. In the second B site, B is bonded in a 2-coordinate geometry to six Pr and two B atoms. The B–B bond length is 1.62 Å. In the third B site, B is bonded in a 3-coordinate geometry to six Pr and three B atoms. There is two shorter (1.78 Å) and one longer (1.92 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to four Pr and five B atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Pr and five B atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr2In by Materials Project

Pr2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eight Pr and six equivalent In atoms. There are two shorter (3.51 Å) and six longer (3.69 Å) Pr–Pr bond lengths. All Pr–In bond lengths are 3.69 Å. In the second Pr site, Pr is bonded to six equivalent Pr and five equivalent In atoms to form a mixture of distorted face and corner-sharing PrPr6In5 trigonal bipyramids. There are three shorter (3.24 Å) and two longer (3.51 Å) Pr–In bond lengths. In is bonded in a 11-coordinate geometry to eleven Pr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr2I5 by Materials Project

Pr2I5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Pr2I5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to seven I atoms to form a mixture of distorted edge and face-sharing PrI7 pentagonal bipyramids. There are a spread of Pr–I bond distances ranging from 3.23–3.37 Å. In the second Pr site, Pr is bonded to seven I atoms to form distorted edge-sharing PrI7 pentagonal bipyramids. There are a spread of Pr–I bond distances ranging from 3.18–3.45 Å. There are five inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to two equivalent Pr atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr2Br5 by Materials Project

Pr2Br5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Pr2Br5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to seven Br atoms to form a mixture of distorted face and edge-sharing PrBr7 pentagonal bipyramids. There are a spread of Pr–Br bond distances ranging from 3.02–3.14 Å. In the second Pr site, Pr is bonded to seven Br atoms to form distorted edge-sharing PrBr7 pentagonal bipyramids. There are a spread of Pr–Br bond distances ranging from 2.96–3.17 Å. There are five inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two equivalent Pr atoms. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Pr atoms. In the third Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Pr atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Pr atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr12C6I17 by Materials Project

Pr12(C2)3I17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to four C+3.17- and four I1- atoms to form distorted PrC4I4 hexagonal bipyramids that share a cornercorner with one PrC4I4 hexagonal bipyramid, an edgeedge with one PrC4I4 hexagonal bipyramid, edges with four PrCI5 octahedra, and a faceface with one PrC2I4 octahedra. There are a spread of Pr–C bond distances ranging from 2.69–2.90 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.75 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to three C+3.17- and four I1- atoms. There are a spread of Pr–C bond distances ranging from 2.39–2.74 Å. There are a spread of Pr–I bond distances ranging from 3.25–3.45 Å. In the third Pr3+ site, Pr3+ is bonded to two C+3.17- and four I1- atoms to form distorted PrC2I4 octahedra that share a cornercorner with one PrCI5 octahedra, edges with two PrCI5 octahedra, and a faceface with one PrC4I4 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 73°. There are one shorter (2.56 Å) and one longer (2.60 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.06–3.25 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.17- and five I1- atoms to form distorted PrCI5 octahedra that share corners with two PrCI5 octahedra, edges with two equivalent PrC4I4 hexagonal bipyramids, and an edgeedge with one PrC2I4 octahedra. The corner-sharing octahedra tilt angles range from 2–73°. The Pr–C bond length is 2.33 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.45 Å. In the fifth Pr3+ site, Pr3+ is bonded to one C+3.17- and five I1- atoms to form distorted PrCI5 octahedra that share corners with two PrCI5 octahedra, edges with two equivalent PrC4I4 hexagonal bipyramids, and edges with two PrC2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Pr–C bond length is 2.35 Å. There are a spread of Pr–I bond distances ranging from 3.16–3.40 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four C+3.17- and four I1- atoms. There are a spread of Pr–C bond distances ranging from 2.71–2.88 Å. There are a spread of Pr–I bond distances ranging from 3.30–3.35 Å. There are three inequivalent C+3.17- sites. In the first C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.17- atom. The C–C bond length is 1.40 Å. In the second C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.17- atom. In the third C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.17- atom. The C–C bond length is 1.39 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two Pr3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

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Materials Data on Pr5Si4 by Materials Project

Pr5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Pr+3.20+ sites. In the first Pr+3.20+ site, Pr+3.20+ is bonded to six Si4- atoms to form a mixture of face and corner-sharing PrSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Pr–Si bond distances ranging from 3.15–3.21 Å. In the second Pr+3.20+ site, Pr+3.20+ is bonded to six Si4- atoms to form a mixture of face, edge, and corner-sharing PrSi6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Pr–Si bond distances ranging from 3.18–3.37 Å. In the third Pr+3.20+ site, Pr+3.20+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing PrSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Pr–Si bond distances ranging from 2.99–3.14 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Pr+3.20+ and one Si4- atom. The Si–Si bond length is 2.47 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Pr+3.20+ and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Ti2S7O6 by Materials Project

Pr6Ti2S7O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are three shorter (2.95 Å) and two longer (3.06 Å) Pr–S bond lengths. There are three shorter (2.49 Å) and one longer (2.74 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to seven S2- and one O2- atom. There are a spread of Pr–S bond distances ranging from 2.85–3.02 Å. The Pr–O bond length is 2.66 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five S2- and three O2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.22 Å. There are one shorter (2.39 Å) and two longer (2.58 Å) Pr–O bond lengths. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to seven S2- and one O2- atom. There are a spread of Pr–S bond distances ranging from 2.86–3.05 Å. The Pr–O bond length is 2.70 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five O2- atoms. Both Pr–S bond lengths are 2.98 Å. There are a spread of Pr–O bond distances ranging from 2.34–2.55 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to six S2- and three O2- atoms. There are a spread of Pr–S bond distances ranging from 2.94–3.17 Å. There are two shorter (2.46 Å) and one longer (2.76 Å) Pr–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are a spread of Ti–S bond distances ranging from 2.29–2.73 Å. There is one shorter (1.81 Å) and two longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.61 Å) and one longer (2.85 Å) Ti–S bond lengths. There are a spread of Ti–O bond distances ranging from 1.82–2.01 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Ti4+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one O2- atom. The S–O bond length is 3.12 Å. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Ti4+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to three Pr3+ and one Ti4+ atom to form distorted OPr3Ti tetrahedra that share corners with three OPr3Ti tetrahedra and edges with two equivalent OPr4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with four OPr4 tetrahedra and edges with two equivalent OPr3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Pr3+ and one Ti4+ atom to form distorted corner-sharing OPr3Ti tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Ti4+, and one S2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on PrZnRh by Materials Project

PrRhZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to five Rh and six Zn atoms. There are a spread of Pr–Rh bond distances ranging from 2.90–3.01 Å. There are a spread of Pr–Zn bond distances ranging from 3.26–3.33 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to five Rh atoms. There are a spread of Pr–Rh bond distances ranging from 2.98–3.12 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to four Pr and five Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.66–2.75 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Pr and three Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.78–2.87 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Pr and four Rh atoms. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four equivalent Pr and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ga10Ni by Materials Project

Pr3NiGa10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Ga atoms to form a mixture of edge and face-sharing PrGa12 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.28 Å) Pr–Ga bond lengths. In the second Pr site, Pr is bonded in a 4-coordinate geometry to fourteen Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.19–3.40 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. There are four shorter (2.50 Å) and four longer (2.52 Å) Ni–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.45–2.64 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Pr and three Ga atoms. Both Ga–Ga bond lengths are 2.46 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Pr and three Ga atoms. The Ga–Ga bond length is 2.49 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ni, and three Ga atoms. The Ga–Ga bond length is 2.61 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ni, and three Ga atoms. The Ga–Ga bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Na2Pr4Br9NO by Materials Project

Na2Pr4NOBr9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr6 pentagonal pyramids. There are a spread of Na–Br bond distances ranging from 3.00–3.16 Å. In the second Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr6 pentagonal pyramids. There are a spread of Na–Br bond distances ranging from 2.98–3.18 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and six Br1- atoms. The Pr–N bond length is 2.36 Å. The Pr–O bond length is 2.42 Å. There are a spread of Pr–Br bond distances ranging from 3.04–3.25 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and six Br1- atoms. The Pr–N bond length is 2.35 Å. The Pr–O bond length is 2.41 Å. There are a spread of Pr–Br bond distances ranging from 3.00–3.32 Å. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and four Br1- atoms. The Pr–N bond length is 2.31 Å. The Pr–O bond length is 2.42 Å. There are a spread of Pr–Br bond distances ranging from 3.05–3.22 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and four Br1- atoms. The Pr–N bond length is 2.36 Å. The Pr–O bond length is 2.36 Å. There are one shorter (3.10 Å) and three longer (3.14 Å) Pr–Br bond lengths. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share edges with two equivalent OPr4 tetrahedra. O2- is bonded to four Pr3+ atoms to form distorted OPr4 tetrahedra that share edges with two equivalent NPr4 tetrahedra. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Na1+ and two Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Na1+ and two Pr3+ atoms. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Na1+ and two 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 4-coordinate geometry to one Na1+ and two Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Na1+ and two 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 a distorted see-saw-like geometry to two Na1+ and two Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Pr3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr4Si4N7ClO3 by Materials Project

Pr4Si4N7O3Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to three N3-, three O2-, and one Cl1- atom to form distorted PrN3ClO3 hexagonal pyramids that share corners with two equivalent PrN4ClO2 hexagonal pyramids, corners with two equivalent PrN4ClO2 pentagonal bipyramids, corners with three SiN3O tetrahedra, an edgeedge with one PrN4ClO2 hexagonal pyramid, an edgeedge with one PrN4ClO2 pentagonal bipyramid, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.56–2.63 Å. There are a spread of Pr–O bond distances ranging from 2.33–2.56 Å. The Pr–Cl bond length is 2.97 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.47–2.63 Å. There are one shorter (2.59 Å) and one longer (2.60 Å) Pr–O bond lengths. The Pr–Cl bond length is 3.27 Å. In the third Pr3+ site, Pr3+ is bonded to four N3-, two O2-, and one Cl1- atom to form distorted PrN4ClO2 pentagonal bipyramids that share corners with four PrN3ClO3 hexagonal pyramids, corners with three SiN3O tetrahedra, edges with two PrN3ClO3 hexagonal pyramids, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.48–2.71 Å. There are one shorter (2.33 Å) and one longer (2.56 Å) Pr–O bond lengths. The Pr–Cl bond length is 2.98 Å. In the fourth Pr3+ site, Pr3+ is bonded to four N3-, two O2-, and one Cl1- atom to form distorted PrN4ClO2 hexagonal pyramids that share corners with two equivalent PrN3ClO3 hexagonal pyramids, corners with two equivalent PrN4ClO2 pentagonal bipyramids, corners with three SiN3O tetrahedra, an edgeedge with one PrN3ClO3 hexagonal pyramid, an edgeedge with one PrN4ClO2 pentagonal bipyramid, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.28–2.63 Å. There are one shorter (2.57 Å) and one longer (2.59 Å) Pr–O bond lengths. The Pr–Cl bond length is 3.04 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with two PrN3ClO3 hexagonal pyramids, a cornercorner with one PrN4ClO2 pentagonal bipyramid, corners with three SiN4 tetrahedra, edges with two PrN3ClO3 hexagonal pyramids, and an edgeedge with one PrN4ClO2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.72 Å. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one PrN4ClO2 hexagonal pyramid, a cornercorner with one PrN4ClO2 pentagonal bipyramid, corners with three SiN3O tetrahedra, an edgeedge with one PrN4ClO2 hexagonal pyramid, and an edgeedge with one PrN4ClO2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.76 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one PrN3ClO3 hexagonal pyramid, a cornercorner with one PrN4ClO2 pentagonal bipyramid, corners with three SiN3O tetrahedra, an edgeedge with one PrN3ClO3 hexagonal pyramid, and an edgeedge with one PrN4ClO2 pentagonal bipyramid. There is two shorter (1.72 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with two PrN3ClO3 hexagonal pyramids, corners with three SiN3O tetrahedra, and edges with two PrN3ClO3 hexagonal pyramids. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.69 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Pr3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Pr3+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Pr3+ and two Si4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. Cl1- is bonded in a distorted tetrahedral geometry to four Pr3+ atoms.

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Materials Data on Pr3Cd by Materials Project

Pr3Cd 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 Cd atoms to form distorted PrPr8Cd4 cuboctahedra that share corners with twelve equivalent PrPr8Cd4 cuboctahedra, edges with eight equivalent CdPr12 cuboctahedra, edges with sixteen PrPr8Cd4 cuboctahedra, faces with four equivalent CdPr12 cuboctahedra, and faces with fourteen PrPr8Cd4 cuboctahedra. There are four shorter (3.51 Å) and four longer (3.57 Å) Pr–Pr bond lengths. All Pr–Cd bond lengths are 3.57 Å. In the second Pr site, Pr is bonded to eight equivalent Pr and four equivalent Cd atoms to form distorted PrPr8Cd4 cuboctahedra that share corners with four equivalent PrPr8Cd4 cuboctahedra, corners with eight equivalent CdPr12 cuboctahedra, edges with twenty-four PrPr8Cd4 cuboctahedra, faces with six equivalent CdPr12 cuboctahedra, and faces with twelve PrPr8Cd4 cuboctahedra. All Pr–Cd bond lengths are 3.51 Å. Cd is bonded to twelve Pr atoms to form CdPr12 cuboctahedra that share corners with four equivalent CdPr12 cuboctahedra, corners with eight equivalent PrPr8Cd4 cuboctahedra, edges with eight equivalent CdPr12 cuboctahedra, edges with sixteen equivalent PrPr8Cd4 cuboctahedra, faces with four equivalent CdPr12 cuboctahedra, and faces with fourteen PrPr8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Cu by Materials Project

Pr3Cu 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 Cu atoms to form distorted PrPr8Cu4 cuboctahedra that share corners with twelve equivalent PrPr8Cu4 cuboctahedra, edges with eight equivalent PrPr8Cu4 cuboctahedra, edges with eight equivalent CuPr12 cuboctahedra, faces with four equivalent CuPr12 cuboctahedra, and faces with ten equivalent PrPr8Cu4 cuboctahedra. There are four shorter (3.34 Å) and four longer (3.48 Å) Pr–Pr bond lengths. All Pr–Cu bond lengths are 3.48 Å. In the second Pr site, Pr is bonded in a distorted square co-planar geometry to eight equivalent Pr and four equivalent Cu atoms. All Pr–Cu bond lengths are 3.34 Å. Cu is bonded to twelve Pr atoms to form CuPr12 cuboctahedra that share corners with four equivalent CuPr12 cuboctahedra, edges with eight equivalent CuPr12 cuboctahedra, edges with sixteen equivalent PrPr8Cu4 cuboctahedra, faces with four equivalent CuPr12 cuboctahedra, and faces with eight equivalent PrPr8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ag by Materials Project

Pr3Ag 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 Ag atoms to form distorted PrPr8Ag4 cuboctahedra that share corners with twelve equivalent PrPr8Ag4 cuboctahedra, edges with eight equivalent PrPr8Ag4 cuboctahedra, edges with eight equivalent AgPr12 cuboctahedra, faces with four equivalent AgPr12 cuboctahedra, and faces with ten equivalent PrPr8Ag4 cuboctahedra. There are four shorter (3.42 Å) and four longer (3.56 Å) Pr–Pr bond lengths. All Pr–Ag bond lengths are 3.56 Å. In the second Pr site, Pr is bonded in a square co-planar geometry to eight equivalent Pr and four equivalent Ag atoms. All Pr–Ag bond lengths are 3.42 Å. Ag is bonded to twelve Pr atoms to form AgPr12 cuboctahedra that share corners with four equivalent AgPr12 cuboctahedra, edges with eight equivalent AgPr12 cuboctahedra, edges with sixteen equivalent PrPr8Ag4 cuboctahedra, faces with four equivalent AgPr12 cuboctahedra, and faces with eight equivalent PrPr8Ag4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr12Si5Se28 by Materials Project

Pr12Si5Se28 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 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.94–3.21 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.21 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.19 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.93–3.63 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.22 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.94–3.21 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.32 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.92–3.34 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.93–3.32 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.01–3.31 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.94–3.33 Å. In the twelfth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.01–3.32 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.26–2.31 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.26–2.32 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.27–2.32 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.26–2.32 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.50–2.59 Å. There are twenty-eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the second Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the third Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the fourth Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the eighteenth Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with four SePr3Si tetrahedra, corners with two SePr4 trigonal pyramids, and an edgeedge with one SePr4 trigonal pyramid. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the twentieth Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with four SePr3Si tetrahedra, corners with two SePr4 trigonal pyramids, and an edgeedge with one SePr4 trigonal pyramid. In the twenty-first Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with four SePr3Si tetrahedra and corners with two SePr4 trigonal pyramids. In the twenty-second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the twenty-third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ and one Si4+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the twenty-sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the twenty-eighth Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with four SePr3Si tetrahedra and edges with two SePr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAl2Ag by Materials Project

PrAgAl2 crystallizes in the trigonal R-3m 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 three equivalent Ag and nine equivalent Al atoms. All Pr–Ag bond lengths are 3.36 Å. There are six shorter (3.25 Å) and three longer (3.37 Å) Pr–Al bond lengths. In the second Pr site, Pr is bonded in a distorted hexagonal planar geometry to six equivalent Ag and twelve equivalent Al atoms. All Pr–Ag bond lengths are 3.29 Å. All Pr–Al bond lengths are 3.61 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Al atoms. There are three shorter (2.75 Å) and three longer (2.79 Å) Ag–Al bond lengths. In the second Ag site, Ag is bonded to six equivalent Pr and six equivalent Al atoms to form edge-sharing AgPr6Al6 cuboctahedra. All Ag–Al bond lengths are 2.81 Å. Al is bonded in a 12-coordinate geometry to five Pr, three Ag, and four equivalent Al atoms. There are two shorter (2.81 Å) and two longer (2.89 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePr3 by Materials Project

Pr3Ce is Copper-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 Ce atoms to form PrCe4Pr8 cuboctahedra that share corners with twelve equivalent PrCe4Pr8 cuboctahedra, edges with eight equivalent CePr12 cuboctahedra, edges with sixteen PrCe4Pr8 cuboctahedra, faces with four equivalent CePr12 cuboctahedra, and faces with fourteen PrCe4Pr8 cuboctahedra. There are four shorter (3.75 Å) and four longer (3.77 Å) Pr–Pr bond lengths. All Pr–Ce bond lengths are 3.77 Å. In the second Pr site, Pr is bonded to eight equivalent Pr and four equivalent Ce atoms to form PrCe4Pr8 cuboctahedra that share corners with four equivalent PrCe4Pr8 cuboctahedra, corners with eight equivalent CePr12 cuboctahedra, edges with twenty-four PrCe4Pr8 cuboctahedra, faces with six equivalent CePr12 cuboctahedra, and faces with twelve PrCe4Pr8 cuboctahedra. All Pr–Ce bond lengths are 3.75 Å. Ce is bonded to twelve Pr atoms to form CePr12 cuboctahedra that share corners with four equivalent CePr12 cuboctahedra, corners with eight equivalent PrCe4Pr8 cuboctahedra, edges with eight equivalent CePr12 cuboctahedra, edges with sixteen equivalent PrCe4Pr8 cuboctahedra, faces with four equivalent CePr12 cuboctahedra, and faces with fourteen PrCe4Pr8 cuboctahedra.

36 MATERIALS SCIENCE↗