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DOE OSTI2020

Materials Data on PrNiSn by Materials Project

PrNiSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Ni and six equivalent Sn atoms. There are four shorter (3.04 Å) and one longer (3.07 Å) Pr–Ni bond lengths. There are two shorter (3.25 Å) and four longer (3.37 Å) Pr–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Sn atoms. All Ni–Sn bond lengths are 2.85 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Ni–Sn bond lengths are 2.76 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Pr and four Ni atoms.

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Materials Data on PrCd2 by Materials Project

Cd2Pr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded to two equivalent Pr and twelve equivalent Cd atoms to form a mixture of distorted edge, face, and corner-sharing PrPr2Cd12 cuboctahedra. Both Pr–Pr bond lengths are 3.50 Å. All Pr–Cd bond lengths are 3.44 Å. Cd is bonded in a 11-coordinate geometry to six equivalent Pr and five equivalent Cd atoms. There are three shorter (2.96 Å) and two longer (3.50 Å) Cd–Cd bond lengths.

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Materials Data on PrSi2 by Materials Project

PrSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded to twelve Si atoms to form a mixture of face and edge-sharing PrSi12 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.22 Å) Pr–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are two shorter (3.16 Å) and four longer (3.22 Å) Si–Pr bond lengths. There are one shorter (2.37 Å) and two longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are one shorter (2.37 Å) and two longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Si atoms.

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Materials Data on PrGaCo2 by Materials Project

PrCo2Ga crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Pr is bonded in a 2-coordinate geometry to ten Co and three equivalent Ga atoms. There are two shorter (3.01 Å) and eight longer (3.23 Å) Pr–Co bond lengths. There are two shorter (3.03 Å) and one longer (3.08 Å) Pr–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Pr, four Co, and four equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing CoPr4Ga4Co4 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.66 Å) Co–Co bond lengths. All Co–Ga bond lengths are 2.42 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to six equivalent Pr, two equivalent Co, and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.40 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Pr and six Co atoms.

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Materials Data on Pr2Zn17 by Materials Project

Pr2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to nineteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.16–3.49 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Pr and nine Zn atoms to form distorted ZnPr3Zn9 cuboctahedra that share corners with twenty-three ZnPr2Zn10 cuboctahedra, edges with ten ZnPr2Zn10 cuboctahedra, and faces with twenty ZnPr3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.89 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Pr and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.96 Å. In the third Zn site, Zn is bonded to two equivalent Pr and ten Zn atoms to form ZnPr2Zn10 cuboctahedra that share corners with twenty-two ZnPr2Zn10 cuboctahedra, edges with ten ZnPr2Zn10 cuboctahedra, and faces with eighteen ZnPr3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.61 Å. In the fourth Zn site, Zn is bonded to two equivalent Pr and ten Zn atoms to form distorted ZnPr2Zn10 cuboctahedra that share corners with twenty-four ZnPr2Zn10 cuboctahedra, edges with five ZnPr2Zn10 cuboctahedra, and faces with twenty-one ZnPr3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.66 Å.

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Materials Data on PrMg2 by Materials Project

PrMg2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Pr atoms to form a mixture of edge, face, and corner-sharing MgPr6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. All Mg–Pr bond lengths are 3.61 Å. Pr is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Pr atoms. All Pr–Pr bond lengths are 3.77 Å.

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Materials Data on PrFeSi2 by Materials Project

PrFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to four equivalent Fe and ten Si atoms. There are two shorter (3.17 Å) and two longer (3.19 Å) Pr–Fe bond lengths. There are a spread of Pr–Si bond distances ranging from 3.11–3.22 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Si atoms. There are two shorter (2.26 Å) and two longer (2.31 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Fe, and one Si atom. The Si–Si bond length is 2.57 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. Both Si–Si bond lengths are 2.40 Å.

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Materials Data on Pr3NF6 by Materials Project

Pr3NF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six F1- atoms. There are one shorter (2.43 Å) and one longer (2.51 Å) Pr–N bond lengths. There are a spread of Pr–F bond distances ranging from 2.47–2.75 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to one N3- and seven F1- atoms. The Pr–N bond length is 2.34 Å. There are a spread of Pr–F bond distances ranging from 2.39–2.60 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to one N3- and seven F1- atoms. The Pr–N bond length is 2.37 Å. There are a spread of Pr–F bond distances ranging from 2.37–2.63 Å. N3- is bonded in a 4-coordinate geometry to four Pr3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pr3+ atoms to form distorted corner-sharing FPr4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Pr3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms.

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Materials Data on PrNdO2 by Materials Project

NdPrO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded to six O atoms to form NdO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent NdO6 octahedra, edges with four equivalent NdO6 octahedra, and edges with eight equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.52 Å) and four longer (2.54 Å) Nd–O bond lengths. Pr is bonded to six O atoms to form PrO6 octahedra that share corners with two equivalent NdO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.54 Å) and two longer (2.56 Å) Pr–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Nd and three equivalent Pr atoms to form a mixture of edge and corner-sharing OPr3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to three equivalent Nd and three equivalent Pr atoms to form a mixture of edge and corner-sharing OPr3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.52 Å) and two longer (2.54 Å) O–Nd bond lengths. There are two shorter (2.54 Å) and one longer (2.56 Å) O–Pr bond lengths. In the third O site, O is bonded to three equivalent Nd and three equivalent Pr atoms to form a mixture of edge and corner-sharing OPr3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

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Materials Data on Pr4S3NCl3 by Materials Project

Pr4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Pr–N bond length is 2.39 Å. All Pr–S bond lengths are 2.83 Å. All Pr–Cl bond lengths are 3.34 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Pr–N bond length is 2.31 Å. There are two shorter (2.91 Å) and two longer (3.25 Å) Pr–S bond lengths. There are one shorter (2.95 Å) and two longer (3.00 Å) Pr–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Pr3+ atoms. S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.

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Materials Data on Pr3S3N by Materials Project

Pr3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing PrS5N octahedra. The Pr–N bond length is 2.31 Å. There are a spread of Pr–S bond distances ranging from 2.88–3.11 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Pr–N bond lengths are 2.41 Å. There are a spread of Pr–S bond distances ranging from 2.89–3.25 Å. In the third Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3- and six S2- atoms. The Pr–N bond length is 2.35 Å. There are a spread of Pr–S bond distances ranging from 2.86–3.18 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with three equivalent SPr6 octahedra, corners with two equivalent SPr5 square pyramids, corners with two equivalent NPr4 tetrahedra, edges with two equivalent SPr6 octahedra, and edges with three equivalent SPr5 square pyramids. The corner-sharing octahedra tilt angles range from 14–42°. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 square pyramids that share corners with five equivalent SPr6 octahedra, corners with two equivalent NPr4 tetrahedra, an edgeedge with one SPr6 octahedra, edges with four equivalent SPr5 square pyramids, and edges with three equivalent NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–55°. 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 to six Pr3+ atoms to form distorted SPr6 octahedra that share corners with five equivalent SPr5 square pyramids, corners with three equivalent NPr4 tetrahedra, edges with four equivalent SPr6 octahedra, an edgeedge with one SPr5 square pyramid, and edges with two equivalent NPr4 tetrahedra.

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Materials Data on Pr3Si2Cl3O7 by Materials Project

Pr3Si2O7Cl3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.80 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.05 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to five O2- and five Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.95 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.25 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.55 Å. There are a spread of Pr–Cl bond distances ranging from 2.84–3.39 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and two Si4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Pr3+ atoms.

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Materials Data on Pr6Si4S17 by Materials Project

Pr6Si4S17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 2.90–3.31 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.19 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.25 Å. In the fourth Pr3+ site, Pr3+ is bonded to seven S2- atoms to form distorted PrS7 pentagonal bipyramids that share corners with two SiS4 tetrahedra and edges with two SiS4 tetrahedra. There are a spread of Pr–S bond distances ranging from 2.86–3.03 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.79–3.48 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.29 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one PrS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.11–2.16 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one PrS7 pentagonal bipyramid and an edgeedge with one PrS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the fourth Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share an edgeedge with one PrS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pr3+ and one Si4+ atom to form distorted SPr3Si trigonal pyramids that share corners with two SPr3Si trigonal pyramids and an edgeedge with one SPr4 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to three Pr3+ and one Si4+ atom to form distorted SPr3Si trigonal pyramids that share corners with two SPr3Si trigonal pyramids and an edgeedge with one SPr4 tetrahedra. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded to three Pr3+ and one Si4+ atom to form distorted SPr3Si trigonal pyramids that share a cornercorner with one SPr4 tetrahedra and corners with two SPr3Si trigonal pyramids. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Pr3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing SPr4 tetrahedra. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom.

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Materials Data on RbPr6(CI6)2 by Materials Project

RbPr6(CI6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are two shorter (4.08 Å) and two longer (4.22 Å) Rb–I bond lengths. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two equivalent C+3.50- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, a cornercorner with one PrC2I5 pentagonal bipyramid, edges with two equivalent PrCI5 octahedra, edges with two equivalent PrC2I5 pentagonal bipyramids, and faces with two equivalent PrC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.68 Å) and one longer (2.69 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.13–3.48 Å. In the second Pr3+ site, Pr3+ is bonded to one C+3.50- and five I1- atoms to form distorted PrCI5 octahedra that share corners with two PrC2I5 pentagonal bipyramids, an edgeedge with one PrCI5 octahedra, and edges with four PrC2I5 pentagonal bipyramids. The Pr–C bond length is 2.36 Å. There are a spread of Pr–I bond distances ranging from 3.13–3.49 Å. In the third Pr3+ site, Pr3+ is bonded to two equivalent C+3.50- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, a cornercorner with one PrC2I5 pentagonal bipyramid, edges with two equivalent PrCI5 octahedra, edges with two equivalent PrC2I5 pentagonal bipyramids, and faces with two equivalent PrC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.67 Å) and one longer (2.68 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.12–3.53 Å. 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. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one Rb1+ and three Pr3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Pr3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Pr3+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Pr3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

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Materials Data on Pr3SiSe2N3 by Materials Project

Pr3SiN3Se2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four N3- and three Se2- atoms. There are a spread of Pr–N bond distances ranging from 2.46–2.64 Å. There are a spread of Pr–Se bond distances ranging from 3.09–3.21 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Se2- atoms. There are one shorter (2.33 Å) and one longer (2.38 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 3.05–3.41 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two N3- and five Se2- atoms. There are one shorter (2.36 Å) and one longer (2.54 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 2.99–3.47 Å. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.80 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three Pr3+ and one Si4+ atom to form distorted NPr3Si tetrahedra that share corners with two equivalent NPr3Si tetrahedra and an edgeedge with one NPr4Si trigonal bipyramid. In the second N3- site, N3- is bonded to four Pr3+ and one Si4+ atom to form distorted NPr4Si trigonal bipyramids that share corners with two equivalent NPr4Si trigonal bipyramids, an edgeedge with one NPr3Si tetrahedra, and edges with two equivalent NPr4Si trigonal bipyramids. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Si4+ atoms. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr3+ atoms.

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Materials Data on Pr4Te3N2 by Materials Project

Pr4N2Te3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and five Te2- atoms. There are one shorter (2.33 Å) and one longer (2.38 Å) Pr–N bond lengths. There are a spread of Pr–Te bond distances ranging from 3.36–3.57 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four equivalent Te2- atoms. Both Pr–N bond lengths are 2.36 Å. There are two shorter (3.29 Å) and two longer (3.33 Å) Pr–Te bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Te2- atoms. Both Pr–N bond lengths are 2.35 Å. There are a spread of Pr–Te bond distances ranging from 3.13–3.55 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with four equivalent TePr6 octahedra, an edgeedge with one TePr6 octahedra, and edges with two equivalent NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–66°. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Pr3+ atoms to form distorted TePr6 octahedra that share corners with eight equivalent NPr4 tetrahedra, edges with two equivalent NPr4 tetrahedra, and faces with two equivalent TePr6 octahedra. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Pr3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr3CCl5 by Materials Project

Pr3CCl5 is Baddeleyite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Cl bond distances ranging from 2.88–3.26 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Cl bond distances ranging from 2.82–3.39 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent C4- and five Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.45 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.97–3.43 Å. C4- is bonded to four Pr3+ atoms to form CPr4 tetrahedra that share corners with three equivalent ClPr4 tetrahedra, an edgeedge with one CPr4 tetrahedra, and an edgeedge with one ClPr4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Pr3+ atoms to form distorted ClPr4 tetrahedra that share corners with three equivalent CPr4 tetrahedra, an edgeedge with one CPr4 tetrahedra, and an edgeedge with one ClPr4 tetrahedra.

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DOE OSTI2020

Materials Data on PrCdPd by Materials Project

PrPdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.12 Å) and one longer (3.19 Å) Pr–Pd bond lengths. There are two shorter (3.35 Å) and four longer (3.45 Å) Pr–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.97 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.82 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Pr and four Pd atoms.

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