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DOE OSTI2020

Materials Data on PrMgSi2 by Materials Project

MgPrSi2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.77 Å) and two longer (2.78 Å) Mg–Si bond lengths. Pr is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Pr–Si bond distances ranging from 3.12–3.27 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. There are two shorter (2.77 Å) and two longer (2.78 Å) Si–Mg bond lengths. The Si–Si bond length is 2.33 Å. 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 (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. Both Si–Si bond lengths are 2.38 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are two shorter (3.12 Å) and four longer (3.27 Å) Si–Pr bond lengths. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. All Si–Pr bond lengths are 3.22 Å. The Si–Si bond length is 2.33 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. All Si–Pr bond lengths are 3.22 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. There are two shorter (2.77 Å) and two longer (2.78 Å) Si–Mg bond lengths. All Si–Pr bond lengths are 3.22 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are two shorter (3.12 Å) and four longer (3.27 Å) Si–Pr bond lengths. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Pr3I19 by Materials Project

Ba6Pr3I19 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Ba–I bond distances ranging from 3.64–3.93 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ba–I bond distances ranging from 3.51–3.70 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Ba–I bond distances ranging from 3.54–4.03 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Pr–I bond distances ranging from 3.28–3.36 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Pr–I bond distances ranging from 3.31–3.36 Å. There are ten inequivalent I sites. In the first I site, I is bonded to three Ba and one Pr atom to form IBa3Pr tetrahedra that share corners with eleven IBa3Pr tetrahedra, corners with six IBa2Pr2 trigonal pyramids, edges with five IBa3Pr tetrahedra, and edges with two IBa2Pr2 trigonal pyramids. In the second I site, I is bonded to three Ba and one Pr atom to form IBa3Pr tetrahedra that share corners with ten IBa3Pr tetrahedra, corners with eight IBa2Pr2 trigonal pyramids, edges with four IBa3Pr tetrahedra, and edges with two IBa2Pr2 trigonal pyramids. In the third I site, I is bonded to two Ba and two Pr atoms to form distorted IBa2Pr2 trigonal pyramids that share corners with eleven IBa3Pr tetrahedra, corners with six IBa2Pr2 trigonal pyramids, edges with two IBa3Pr tetrahedra, an edgeedge with one IBa2Pr2 trigonal pyramid, and faces with two IBa2Pr2 trigonal pyramids. In the fourth I site, I is bonded to two equivalent Ba and two Pr atoms to form distorted IBa2Pr2 trigonal pyramids that share corners with eight IBa3Pr tetrahedra, corners with eight IBa2Pr2 trigonal pyramids, edges with two IBa3Pr tetrahedra, an edgeedge with one IBa2Pr2 trigonal pyramid, and faces with two IBa2Pr2 trigonal pyramids. In the fifth I site, I is bonded to two Ba and two Pr atoms to form distorted IBa2Pr2 trigonal pyramids that share corners with eleven IBa3Pr tetrahedra, corners with six IBa2Pr2 trigonal pyramids, edges with two IBa3Pr tetrahedra, an edgeedge with one IBa2Pr2 trigonal pyramid, and faces with two IBa2Pr2 trigonal pyramids. In the sixth I site, I is bonded to two Ba and two Pr atoms to form distorted IBa2Pr2 trigonal pyramids that share corners with fourteen IBa3Pr tetrahedra, corners with four IBa2Pr2 trigonal pyramids, edges with two IBa3Pr tetrahedra, an edgeedge with one IBa2Pr2 trigonal pyramid, and faces with two IBa2Pr2 trigonal pyramids. In the seventh I site, I is bonded to three Ba and one Pr atom to form IBa3Pr tetrahedra that share corners with eleven IBa3Pr tetrahedra, corners with six IBa2Pr2 trigonal pyramids, edges with five IBa3Pr tetrahedra, and edges with two IBa2Pr2 trigonal pyramids. In the eighth I site, I is bonded to four Ba atoms to form IBa4 tetrahedra that share corners with eleven IBa3Pr tetrahedra, corners with ten IBa2Pr2 trigonal pyramids, and edges with five IBa3Pr tetrahedra. In the ninth I site, I is bonded to three Ba and one Pr atom to form IBa3Pr tetrahedra that share corners with ten IBa3Pr tetrahedra, corners with eight IBa2Pr2 trigonal pyramids, edges with four IBa3Pr tetrahedra, and edges with two IBa2Pr2 trigonal pyramids. In the tenth I site, I is bonded to four Ba atoms to form IBa4 tetrahedra that share corners with ten IBa3Pr tetrahedra, corners with twelve IBa2Pr2 trigonal pyramids, and edges with four IBa3Pr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr21Fe8Bi7C12 by Materials Project

Pr21Fe8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to three equivalent C and three equivalent Bi atoms. All Pr–C bond lengths are 2.66 Å. All Pr–Bi bond lengths are 3.39 Å. In the second Pr site, Pr is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both Pr–C bond lengths are 2.55 Å. There are two shorter (3.41 Å) and one longer (3.96 Å) Pr–Bi bond lengths. In the third Pr site, Pr is bonded in an octahedral geometry to six equivalent Bi atoms. All Pr–Bi bond lengths are 3.44 Å. Fe is bonded in a trigonal planar geometry to three equivalent C atoms. All Fe–C bond lengths are 1.90 Å. C is bonded to four Pr and two equivalent Fe atoms to form distorted CPr4Fe2 octahedra that share corners with two equivalent BiPr12 cuboctahedra and edges with five equivalent CPr4Fe2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Pr atoms. In the second Bi site, Bi is bonded to twelve equivalent Pr atoms to form BiPr12 cuboctahedra that share corners with twenty-four equivalent CPr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPr9Si6(SO12)2 by Materials Project

NaPr9Si6(SO12)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.98 Å. There are nine inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two S2- and six O2- atoms. There are one shorter (2.97 Å) and one longer (3.03 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.39–2.83 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.78 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.76 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two S2- and six O2- atoms. There are one shorter (2.99 Å) and one longer (3.01 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.39–2.83 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to two S2- and six O2- atoms. There are one shorter (3.02 Å) and one longer (3.03 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.35–3.04 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two S2- and six O2- atoms. There are one shorter (2.99 Å) and one longer (3.01 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.39–2.83 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to two S2- and six O2- atoms. There are one shorter (3.01 Å) and one longer (3.05 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.35–3.04 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.77 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to two S2- and six O2- atoms. There are one shorter (2.99 Å) and one longer (3.07 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.35–3.04 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Pr3+ and six O2- atoms. There are a spread of S–O bond distances ranging from 3.12–3.29 Å. In the second S2- site, S2- is bonded in a 12-coordinate geometry to six Pr3+ and six O2- atoms. There are a spread of S–O bond distances ranging from 3.15–3.28 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- 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 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, one Si4+, and one S2- atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, one Si4+, and one S2- atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, one Si4+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4CdPd by Materials Project

Pr4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Pr–Pd bond lengths are 2.97 Å. All Pr–Cd bond lengths are 3.57 Å. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Pr–Pd bond lengths are 2.98 Å. Both Pr–Cd bond lengths are 3.63 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Pr–Pd bond lengths are 3.68 Å. Both Pr–Cd bond lengths are 3.46 Å. Pd is bonded in a 6-coordinate geometry to nine Pr atoms. Cd is bonded to nine Pr and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4CdIr by Materials Project

Pr4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Pr–Ir bond lengths are 2.93 Å. All Pr–Cd bond lengths are 3.60 Å. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Pr–Ir bond lengths are 2.92 Å. Both Pr–Cd bond lengths are 3.64 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Pr–Ir bond lengths are 3.61 Å. Both Pr–Cd bond lengths are 3.43 Å. Ir is bonded in a 6-coordinate geometry to nine Pr atoms. Cd is bonded to nine Pr and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4CdPt by Materials Project

Pr4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Pr–Pt bond lengths are 2.96 Å. All Pr–Cd bond lengths are 3.60 Å. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Pr–Pt bond lengths are 2.96 Å. Both Pr–Cd bond lengths are 3.63 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Pr–Pt bond lengths are 3.68 Å. Both Pr–Cd bond lengths are 3.44 Å. Pt is bonded in a 6-coordinate geometry to nine Pr atoms. Cd is bonded to nine Pr and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Mn4Co13 by Materials Project

Pr2Mn4Co13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to three equivalent Mn and sixteen Co atoms. All Pr–Mn bond lengths are 3.23 Å. There are a spread of Pr–Co bond distances ranging from 3.03–3.22 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to four Mn and fifteen Co atoms. There are one shorter (3.08 Å) and three longer (3.33 Å) Pr–Mn bond lengths. There are a spread of Pr–Co bond distances ranging from 3.06–3.21 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to two Pr, one Mn, and nine Co atoms. The Mn–Mn bond length is 2.66 Å. There are a spread of Mn–Co bond distances ranging from 2.42–2.55 Å. In the second Mn site, Mn is bonded in a 1-coordinate geometry to one Pr, three equivalent Mn, and ten Co atoms. There are a spread of Mn–Co bond distances ranging from 2.37–2.69 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Pr, three Mn, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.42–2.70 Å. In the second Co site, Co is bonded to three Pr, three Mn, and six Co atoms to form a mixture of distorted face, edge, and corner-sharing CoPr3Mn3Co6 cuboctahedra. Both Co–Co bond lengths are 2.46 Å. In the third Co site, Co is bonded to three Pr, two equivalent Mn, and seven Co atoms to form a mixture of distorted face, edge, and corner-sharing CoPr3Mn2Co7 cuboctahedra. The Co–Co bond length is 2.65 Å. In the fourth Co site, Co is bonded in a 4-coordinate geometry to one Pr, four Mn, and nine Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Dy by Materials Project

DyPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Pr atoms to form DyPr12 cuboctahedra that share corners with six equivalent DyPr12 cuboctahedra, corners with twelve equivalent PrPr8Dy4 cuboctahedra, edges with eighteen PrPr8Dy4 cuboctahedra, faces with eight DyPr12 cuboctahedra, and faces with twelve PrPr8Dy4 cuboctahedra. All Dy–Pr bond lengths are 3.69 Å. In the second Dy site, Dy is bonded to twelve Pr atoms to form DyPr12 cuboctahedra that share corners with six equivalent DyPr12 cuboctahedra, corners with twelve equivalent PrPr8Dy4 cuboctahedra, edges with eighteen PrPr8Dy4 cuboctahedra, faces with eight DyPr12 cuboctahedra, and faces with twelve PrPr8Dy4 cuboctahedra. There are six shorter (3.68 Å) and six longer (3.69 Å) Dy–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four Dy and eight Pr atoms to form PrPr8Dy4 cuboctahedra that share corners with four equivalent DyPr12 cuboctahedra, corners with fourteen equivalent PrPr8Dy4 cuboctahedra, edges with six DyPr12 cuboctahedra, edges with twelve PrPr8Dy4 cuboctahedra, faces with four DyPr12 cuboctahedra, and faces with sixteen PrPr8Dy4 cuboctahedra. There are two shorter (3.67 Å) and six longer (3.70 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four Dy and eight Pr atoms to form PrPr8Dy4 cuboctahedra that share corners with four equivalent DyPr12 cuboctahedra, corners with fourteen equivalent PrPr8Dy4 cuboctahedra, edges with six DyPr12 cuboctahedra, edges with twelve PrPr8Dy4 cuboctahedra, faces with four DyPr12 cuboctahedra, and faces with sixteen PrPr8Dy4 cuboctahedra. There are two shorter (3.64 Å) and two longer (3.73 Å) Pr–Pr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr7Ru3 by Materials Project

Pr7Ru3 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 four Ru atoms to form a mixture of distorted edge and corner-sharing PrRu4 tetrahedra. There are a spread of Pr–Ru bond distances ranging from 3.00–3.08 Å. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Pr–Ru bond distances ranging from 2.92–3.16 Å. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.84 Å) and one longer (2.88 Å) Pr–Ru bond lengths. In the fourth Pr site, Pr is bonded in a 2-coordinate geometry to three Ru atoms. There are a spread of Pr–Ru bond distances ranging from 2.84–3.43 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 7-coordinate geometry to seven Pr atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to eight Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAl4 by Materials Project

PrAl4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Pr–Al bond distances ranging from 3.28–3.62 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Pr–Al bond distances ranging from 3.28–3.60 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.54–2.67 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four Pr and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing AlPr4Al8 cuboctahedra. There are two shorter (2.65 Å) and four longer (3.06 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Pr and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing AlPr4Al8 cuboctahedra. There are two shorter (2.65 Å) and four longer (3.01 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to four Pr and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing AlPr4Al8 cuboctahedra. There are three shorter (2.66 Å) and two longer (3.03 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four Pr and five Al atoms. There are one shorter (2.55 Å) and two longer (2.66 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 9-coordinate geometry to four Pr and five Al atoms. The Al–Al bond length is 2.65 Å. In the eighth Al site, Al is bonded to four Pr and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing AlPr4Al8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGa4Os by Materials Project

PrOsGa4 crystallizes in the orthorhombic Pmma 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 four equivalent Os and twelve Ga atoms. All Pr–Os bond lengths are 3.53 Å. There are a spread of Pr–Ga bond distances ranging from 3.05–3.47 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.08–3.53 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.61–2.67 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent Pr and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.59–2.68 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to three Pr, two Os, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.81 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent Os, and six Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, three Os, and five Ga atoms. There are one shorter (2.77 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two Pr, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.77 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to four Pr, two equivalent Os, and one Ga atom. The Ga–Ga bond length is 2.78 Å. In the sixth Ga site, Ga is bonded to six Pr and six Ga atoms to form face-sharing GaPr6Ga6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(YS2)11 by Materials Project

Pr4(YS2)11 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 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.93–3.07 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.45 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Y–S bond distances ranging from 2.71–2.90 Å. In the second Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.65–2.80 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four YS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.67–2.81 Å. In the fourth Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.67–2.78 Å. In the fifth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.67–2.79 Å. In the sixth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.74 Å) and four longer (2.75 Å) Y–S bond lengths. There are eleven inequivalent S sites. In the first S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 trigonal bipyramids that share corners with two equivalent SPr2Y3 square pyramids, corners with two equivalent SPr3Y2 trigonal bipyramids, corners with two SPrY3 trigonal pyramids, an edgeedge with one SPr2Y3 square pyramid, edges with five SPr2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the third S site, S is bonded in a 4-coordinate geometry to one Pr and three Y atoms. In the fourth S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 square pyramids that share corners with six SPr2Y3 trigonal bipyramids, corners with two equivalent SPrY3 trigonal pyramids, edges with four SPr2Y3 square pyramids, edges with two SPr2Y3 trigonal bipyramids, and an edgeedge with one SPrY3 trigonal pyramid. In the fifth S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 square pyramids that share corners with two equivalent SPr2Y3 square pyramids, corners with four SPr3Y2 trigonal bipyramids, edges with five SPr2Y3 square pyramids, an edgeedge with one SPr3Y2 trigonal bipyramid, and edges with two equivalent SPrY3 trigonal pyramids. In the sixth S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 square pyramids that share corners with four SPr2Y3 square pyramids, corners with two equivalent SPr3Y2 trigonal bipyramids, corners with two equivalent SPrY3 trigonal pyramids, edges with four SPr2Y3 square pyramids, and edges with three SPr3Y2 trigonal bipyramids. In the seventh S site, S is bonded to three Pr and two equivalent Y atoms to form distorted SPr3Y2 trigonal bipyramids that share corners with six SPr2Y3 square pyramids, corners with four equivalent SY4 trigonal pyramids, edges with two SPr2Y3 square pyramids, edges with six SPr2Y3 trigonal bipyramids, and edges with three SPrY3 trigonal pyramids. In the eighth S site, S is bonded to one Pr and three Y atoms to form SPrY3 trigonal pyramids that share corners with four SPr2Y3 square pyramids, corners with two SPr2Y3 trigonal bipyramids, corners with five SPrY3 trigonal pyramids, edges with three SPr2Y3 square pyramids, and edges with two equivalent SPr3Y2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the tenth S site, S is bonded to four Y atoms to form distorted SY4 trigonal pyramids that share corners with five SPr2Y3 trigonal bipyramids, corners with five SPrY3 trigonal pyramids, edges with three SPr2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the eleventh S site, S is bonded to three Pr and two equivalent Y atoms to form distorted SPr3Y2 trigonal bipyramids that share corners with four SPr2Y3 square pyramids, corners with two equivalent SPr2Y3 trigonal bipyramids, a cornercorner with one SPrY3 trigonal pyramid, edges with three SPr2Y3 square pyramids, and edges with five SPr2Y3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Fe14C by Materials Project

Pr2Fe14C crystallizes in the tetragonal P4_2/mnm 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 sixteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.23 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Pr–Fe bond distances ranging from 3.03–3.38 Å. The Pr–C bond length is 2.89 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.64 Å. In the second Fe site, Fe is bonded to four Pr and eight Fe atoms to form a mixture of corner and face-sharing FePr4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent Pr, four Fe, and two equivalent C atoms. There are two shorter (2.52 Å) and two longer (2.81 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.01 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Pr and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.76 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to two Pr, seven Fe, and one C atom. The Fe–Fe bond length is 2.57 Å. The Fe–C bond length is 2.02 Å. In the sixth Fe site, Fe is bonded to three Pr and nine Fe atoms to form distorted FePr3Fe9 cuboctahedra that share corners with fourteen FePr2Fe10 cuboctahedra, edges with three FePr3Fe9 cuboctahedra, and faces with twelve FePr2Fe10 cuboctahedra. The Fe–Fe bond length is 2.44 Å. C is bonded in a 6-coordinate geometry to one Pr and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(ErS2)11 by Materials Project

Pr4(ErS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Er–S bond distances ranging from 2.69–2.87 Å. In the second Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.64–2.76 Å. In the third Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Er–S bond distances ranging from 2.65–2.79 Å. In the fourth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the fifth Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.65–2.76 Å. In the sixth Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Er–S bond lengths are 2.72 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.05 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.47 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 trigonal bipyramids that share corners with four SPr2Er3 trigonal bipyramids, corners with two SPrEr3 trigonal pyramids, edges with six SPr2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Er atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Er and one Pr atom. In the fourth S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 trigonal bipyramids that share corners with six SPr2Er3 trigonal bipyramids, corners with two equivalent SPrEr3 trigonal pyramids, edges with two equivalent SPr2Er3 square pyramids, edges with four SPr2Er3 trigonal bipyramids, and an edgeedge with one SPrEr3 trigonal pyramid. In the fifth S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 square pyramids that share corners with two equivalent SPr2Er3 square pyramids, corners with four SPr3Er2 trigonal bipyramids, edges with three SPr2Er3 square pyramids, edges with three SPr2Er3 trigonal bipyramids, and edges with two equivalent SPrEr3 trigonal pyramids. In the sixth S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 square pyramids that share corners with four SPr2Er3 square pyramids, corners with two equivalent SPr3Er2 trigonal bipyramids, corners with two equivalent SPrEr3 trigonal pyramids, edges with four SPr2Er3 square pyramids, and edges with three SPr3Er2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Er and three Pr atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with four SPr2Er3 square pyramids, corners with two equivalent SPr2Er3 trigonal bipyramids, corners with four equivalent SEr4 trigonal pyramids, edges with two SPr2Er3 square pyramids, edges with six SPr2Er3 trigonal bipyramids, and edges with three SPrEr3 trigonal pyramids. In the eighth S site, S is bonded to three Er and one Pr atom to form SPrEr3 trigonal pyramids that share corners with two equivalent SPr2Er3 square pyramids, corners with four SPr2Er3 trigonal bipyramids, corners with five SPrEr3 trigonal pyramids, edges with two equivalent SPr2Er3 square pyramids, and edges with three SPr3Er2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Er atoms. In the tenth S site, S is bonded to four Er atoms to form distorted SEr4 trigonal pyramids that share corners with five SPr2Er3 trigonal bipyramids, corners with five SPrEr3 trigonal pyramids, edges with three SPr2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Er and three Pr atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with two equivalent SPr2Er3 square pyramids, corners with four SPr2Er3 trigonal bipyramids, a cornercorner with one SPrEr3 trigonal pyramid, edges with two equivalent SPr2Er3 square pyramids, and edges with six SPr2Er3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Fe3Si4Ru by Materials Project

Pr4RuFe3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to two equivalent Ru, two equivalent Fe, and five Si atoms. Both Pr–Ru bond lengths are 3.08 Å. Both Pr–Fe bond lengths are 3.08 Å. There are four shorter (3.13 Å) and one longer (3.67 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 9-coordinate geometry to four equivalent Fe and five Si atoms. All Pr–Fe bond lengths are 3.02 Å. There are four shorter (3.12 Å) and one longer (3.68 Å) Pr–Si bond lengths. Ru is bonded in a 12-coordinate geometry to four equivalent Pr, four equivalent Fe, and four equivalent Si atoms. All Ru–Fe bond lengths are 2.93 Å. All Ru–Si bond lengths are 2.39 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Si atoms. All Fe–Si bond lengths are 2.35 Å. In the second Fe site, Fe is bonded to four equivalent Pr, four equivalent Ru, and four equivalent Si atoms to form a mixture of distorted corner and face-sharing FePr4Si4Ru4 cuboctahedra. All Fe–Si bond lengths are 2.39 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Pr and four equivalent Fe atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to five Pr, two equivalent Ru, and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(HoS2)11 by Materials Project

Pr4(HoS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ho–S bond distances ranging from 2.70–2.88 Å. In the second Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.64–2.77 Å. In the third Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four HoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.79 Å. In the fourth Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.77 Å. In the fifth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.65–2.77 Å. In the sixth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.72 Å) and four longer (2.73 Å) Ho–S bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.93–3.06 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.47 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 trigonal bipyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with two equivalent SPr3Ho2 trigonal bipyramids, corners with two SPrHo3 trigonal pyramids, an edgeedge with one SPr2Ho3 square pyramid, edges with five SPr2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Ho atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Ho and one Pr atom. In the fourth S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 square pyramids that share corners with six SPr2Ho3 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with four SPr2Ho3 square pyramids, edges with two SPr2Ho3 trigonal bipyramids, and an edgeedge with one SPrHo3 trigonal pyramid. In the fifth S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 square pyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with four SPr3Ho2 trigonal bipyramids, edges with five SPr2Ho3 square pyramids, an edgeedge with one SPr3Ho2 trigonal bipyramid, and edges with two equivalent SPrHo3 trigonal pyramids. In the sixth S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 square pyramids that share corners with four SPr2Ho3 square pyramids, corners with two equivalent SPr3Ho2 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with four SPr2Ho3 square pyramids, and edges with three SPr3Ho2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Ho and three Pr atoms to form distorted SPr3Ho2 trigonal bipyramids that share corners with six SPr2Ho3 square pyramids, corners with four equivalent SHo4 trigonal pyramids, edges with two SPr2Ho3 square pyramids, edges with six SPr2Ho3 trigonal bipyramids, and edges with three SPrHo3 trigonal pyramids. In the eighth S site, S is bonded to three Ho and one Pr atom to form SPrHo3 trigonal pyramids that share corners with four SPr2Ho3 square pyramids, corners with two SPr2Ho3 trigonal bipyramids, corners with five SPrHo3 trigonal pyramids, edges with three SPr2Ho3 square pyramids, and edges with two equivalent SPr3Ho2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Ho atoms. In the tenth S site, S is bonded to four Ho atoms to form distorted SHo4 trigonal pyramids that share corners with five SPr2Ho3 trigonal bipyramids, corners with five SPrHo3 trigonal pyramids, edges with three SPr2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Ho and three Pr atoms to form distorted SPr3Ho2 trigonal bipyramids that share corners with four SPr2Ho3 square pyramids, corners with two equivalent SPr2Ho3 trigonal bipyramids, a cornercorner with one SPrHo3 trigonal pyramid, edges with three SPr2Ho3 square pyramids, and edges with five SPr2Ho3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(CuSn2)3 by Materials Project

Pr2(CuSn2)3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Cu and eight Sn atoms to form a mixture of corner and face-sharing PrCu4Sn8 cuboctahedra. All Pr–Cu bond lengths are 3.27 Å. There are four shorter (3.30 Å) and four longer (3.36 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.40 Å) and four longer (3.43 Å) Pr–Cu bond lengths. There are four shorter (3.39 Å) and four longer (3.54 Å) Pr–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four Pr and four Sn atoms. There are two shorter (2.62 Å) and two longer (2.69 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Pr and five Sn atoms. There are one shorter (2.52 Å) and four longer (2.65 Å) Cu–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Cu, and five Sn atoms. There are one shorter (2.93 Å) and four longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Pr and five Sn atoms. All Sn–Sn bond lengths are 3.17 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Pr and five Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗