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DOE OSTI2020

Materials Data on CaPr2Ti2ZnO9 by Materials Project

CaPr2Ti2ZnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.83 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. There are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.79 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.77 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.76 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.78 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.77 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.78 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.79 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ZnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of Ti–O bond distances ranging from 1.88–2.34 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ZnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There are a spread of Ti–O bond distances ranging from 1.88–2.34 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–36°. There are a spread of Ti–O bond distances ranging from 1.88–2.25 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Ti–O bond distances ranging from 1.88–2.25 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Zn–O bond distances ranging from 2.11–2.18 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Zn–O bond distances ranging from 2.10–2.19 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There are a spread of Zn–O bond distances ranging from 2.10–2.23 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Pr3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OPr2TiZn tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Pr3+, and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Pr3+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Pr3+, and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Pr3+, and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Pr3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OPr2TiZn tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom. In the thirty-sixth O2- site, O2- is bonded to one Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OCaPrTiZn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbPrO2 by Materials Project

YbPrO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb is bonded to six O atoms to form YbO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent YbO6 octahedra, edges with four equivalent YbO6 octahedra, and edges with eight equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.37 Å) and four longer (2.47 Å) Yb–O bond lengths. Pr is bonded to six O atoms to form PrO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.47 Å) and two longer (2.57 Å) Pr–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.37 Å) and two longer (2.47 Å) O–Yb bond lengths. There are two shorter (2.47 Å) and one longer (2.57 Å) O–Pr bond lengths. In the third O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.37 Å) and two longer (2.47 Å) O–Yb bond lengths. There are two shorter (2.47 Å) and one longer (2.57 Å) O–Pr bond lengths. In the fourth O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrHfO4 by Materials Project

PrHfO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.69 Å. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.69 Å. In the third Pr4+ site, Pr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.72 Å. In the fourth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.68 Å. In the fifth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.70 Å. In the sixth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.68 Å. In the seventh Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.69 Å. In the eighth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.66 Å. There are eight inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.12–2.50 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.11–2.57 Å. In the third Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.12–2.56 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.10–2.53 Å. In the fifth Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.11–2.47 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.11–2.55 Å. In the seventh Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.12–2.48 Å. In the eighth Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.10–2.52 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the second O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with two OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ atoms. In the sixth O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with two OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the ninth O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with two OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the thirteenth O2- site, O2- is bonded to four Pr4+ atoms to form OPr4 tetrahedra that share corners with nine OPr4 tetrahedra and edges with two OPr2Hf2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the fifteenth O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with four OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the seventeenth O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ atoms. In the nineteenth O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with four OPr2Hf2 tetrahedra and edges with three OPr4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twenty-first O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with ten OPr2Hf2 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with four OPr2Hf2 tetrahedra and edges with three OPr4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twenty-fifth O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with four OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Pr4+ atoms to form OPr4 tetrahedra that share corners with nine OPr4 tetrahedra and edges with two OPr2Hf2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the thirty-first O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with two OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Co by Materials Project

Pr3Co is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pr3Co sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.79 Å) and one longer (2.94 Å) Pr–Co bond lengths. In the second Pr site, Pr is bonded in a distorted water-like geometry to two equivalent Co atoms. There are one shorter (2.82 Å) and one longer (2.93 Å) Pr–Co bond lengths. Co is bonded in a 6-coordinate geometry to six Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ge5Rh3 by Materials Project

Pr2Rh3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to seven Rh and ten Ge atoms. There are a spread of Pr–Rh bond distances ranging from 3.22–3.58 Å. There are a spread of Pr–Ge bond distances ranging from 3.04–3.34 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Pr and six Ge atoms. There are four shorter (2.55 Å) and two longer (2.70 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Pr and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.44–2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Rh atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Pr, three Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.69 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Pr, three Rh, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ir by Materials Project

Pr3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pr3Ir sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Pr–Ir bond lengths. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.92 Å) and one longer (3.01 Å) Pr–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to six Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGaSi by Materials Project

PrGaSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Pr is bonded to six equivalent Ga and six Si atoms to form a mixture of face and edge-sharing PrGa6Si6 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.24 Å) Pr–Ga bond lengths. There are two shorter (3.20 Å) and four longer (3.24 Å) Pr–Si bond lengths. Ga is bonded in a 3-coordinate geometry to six equivalent Pr and three Si atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Ga–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Si–Ga bond lengths. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. There are two shorter (3.20 Å) and four longer (3.24 Å) Si–Pr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Al3Ru)4 by Materials Project

Pr3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to four equivalent Ru and eleven Al atoms. All Pr–Ru bond lengths are 3.41 Å. There are a spread of Pr–Al bond distances ranging from 2.97–3.24 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.43 Å) and six longer (2.61 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Pr and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Pr and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Ru atoms. In the fourth Al site, Al is bonded to three equivalent Pr and two equivalent Ru atoms to form distorted corner-sharing AlPr3Ru2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Pr(FeO3)3 by Materials Project

Sr2Pr(FeO3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent PrO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent PrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent PrO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent PrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.11 Å. Pr is bonded to twelve O atoms to form distorted PrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six equivalent PrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.51–3.02 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent PrO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–14°. There is two shorter (1.96 Å) and four longer (1.98 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent PrO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent Pr, and two Fe atoms. In the third O site, O is bonded in a 2-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the fifth O site, O is bonded to three equivalent Sr, one Pr, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3PrFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent Pr, and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr8C8Cl5 by Materials Project

Pr8C8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to five C+2.38- and three Cl1- atoms to form a mixture of distorted face and corner-sharing PrC5Cl3 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.42–2.80 Å. There are a spread of Pr–Cl bond distances ranging from 2.93–3.24 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.38- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.40–3.01 Å. There are a spread of Pr–Cl bond distances ranging from 3.04–3.24 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six C+2.38- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.60–2.82 Å. There are a spread of Pr–Cl bond distances ranging from 2.98–3.34 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four C+2.38- and two Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.42–2.69 Å. There are one shorter (3.06 Å) and one longer (3.24 Å) Pr–Cl bond lengths. There are four inequivalent C+2.38- sites. In the first C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.38- atom. The C–C bond length is 1.34 Å. In the second C+2.38- site, C+2.38- is bonded to five Pr3+ and one C+2.38- atom to form distorted corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.35 Å. In the third C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.38- atom. In the fourth C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.38- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Si2 by Materials Project

Pr3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a square co-planar geometry to four equivalent Si atoms. All Pr–Si bond lengths are 3.20 Å. In the second Pr site, Pr is bonded in a distorted hexagonal planar geometry to six equivalent Si atoms. There are four shorter (3.18 Å) and two longer (3.22 Å) Pr–Si bond lengths. Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. The Si–Si bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSCl by Materials Project

PrSCl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.80–2.88 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.16 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent Cl1- atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) Pr–S bond lengths. There are two shorter (2.95 Å) and two longer (3.28 Å) Pr–Cl bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.80–2.91 Å. There are a spread of Pr–Cl bond distances ranging from 2.81–3.14 Å. In the fourth Pr3+ site, Pr3+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form distorted edge-sharing PrS4Cl2 pentagonal pyramids. All Pr–S bond lengths are 2.80 Å. Both Pr–Cl bond lengths are 2.91 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the third S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPr2Ti2MnO9 by Materials Project

NaPr2Ti2MnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.06 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.86 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.91 Å. There are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.81 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.85 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.76 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.78 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.78 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.65 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.62 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.85–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Ti–O bond distances ranging from 1.86–2.30 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.86–2.20 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Pr3+, one Ti4+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Pr3+, one Ti4+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Pr3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Pr3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Mn3+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Mn3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Mn3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Mn3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Mn3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Mn3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Pr3+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Pr3+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Pr3+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Pr3+, and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Pr3+, and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Pr3+, and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Pr3+, one Ti4+, and one Mn3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Mn3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Mn3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Pr3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ni by Materials Project

Pr3Ni is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pr3Ni sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted L-shaped geometry to two equivalent Ni atoms. There are one shorter (2.83 Å) and one longer (2.95 Å) Pr–Ni bond lengths. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ni atoms. There are one shorter (2.85 Å) and one longer (2.97 Å) Pr–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(TlIn)3 by Materials Project

Pr2(TlIn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pr is bonded to six Tl and six In atoms to form PrTl6In6 cuboctahedra that share corners with twelve equivalent PrTl6In6 cuboctahedra, edges with twelve TlPr4Tl4In4 cuboctahedra, edges with twelve InPr4Tl6In2 cuboctahedra, faces with six equivalent PrTl6In6 cuboctahedra, faces with six TlPr4Tl4In4 cuboctahedra, and faces with six InPr4Tl6In2 cuboctahedra. There are a spread of Pr–Tl bond distances ranging from 3.38–3.40 Å. There are two shorter (3.39 Å) and four longer (3.42 Å) Pr–In bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Pr, four equivalent Tl, and four equivalent In atoms to form distorted TlPr4Tl4In4 cuboctahedra that share corners with four equivalent TlPr4Tl4In4 cuboctahedra, corners with eight equivalent InPr4Tl4In4 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with eight equivalent TlPr4In8 cuboctahedra, edges with eight equivalent InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six InPr4Tl6In2 cuboctahedra, and faces with eight TlPr4Tl4In4 cuboctahedra. All Tl–Tl bond lengths are 3.42 Å. All Tl–In bond lengths are 3.40 Å. In the second Tl site, Tl is bonded to four equivalent Pr and eight In atoms to form TlPr4In8 cuboctahedra that share corners with twelve TlPr4In8 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with eight equivalent TlPr4Tl4In4 cuboctahedra, edges with eight equivalent InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six TlPr4In8 cuboctahedra, and faces with eight InPr4Tl6In2 cuboctahedra. There are four shorter (3.38 Å) and four longer (3.42 Å) Tl–In bond lengths. In the third Tl site, Tl is bonded to four equivalent Pr, four equivalent Tl, and four equivalent In atoms to form distorted TlPr4Tl4In4 cuboctahedra that share corners with twelve TlPr4In8 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with sixteen InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with four equivalent InPr4Tl6In2 cuboctahedra, and faces with ten TlPr4Tl4In4 cuboctahedra. All Tl–In bond lengths are 3.41 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Pr, six Tl, and two equivalent In atoms to form distorted InPr4Tl6In2 cuboctahedra that share corners with twelve equivalent InPr4Tl6In2 cuboctahedra, edges with four equivalent InPr4Tl4In4 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with twelve TlPr4Tl4In4 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six TlPr4Tl4In4 cuboctahedra, and faces with eight InPr4Tl6In2 cuboctahedra. Both In–In bond lengths are 3.36 Å. In the second In site, In is bonded to four equivalent Pr, four equivalent Tl, and four equivalent In atoms to form distorted InPr4Tl4In4 cuboctahedra that share corners with four equivalent InPr4Tl4In4 cuboctahedra, corners with eight equivalent TlPr4Tl4In4 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with eight equivalent TlPr4Tl4In4 cuboctahedra, edges with eight equivalent InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six TlPr4Tl4In4 cuboctahedra, and faces with eight InPr4Tl6In2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Os by Materials Project

Pr3Os is Cementite structured and 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 2-coordinate geometry to three equivalent Os atoms. There are a spread of Pr–Os bond distances ranging from 2.93–3.46 Å. In the second Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Os atoms. There are one shorter (2.89 Å) and one longer (2.94 Å) Pr–Os bond lengths. Os is bonded in a 6-coordinate geometry to eight Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ge5Ru3 by Materials Project

Pr2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are a spread of Pr–Ru bond distances ranging from 3.25–3.51 Å. There are a spread of Pr–Ge bond distances ranging from 3.03–3.47 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Pr and six Ge atoms. There are four shorter (2.52 Å) and two longer (2.66 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Pr and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ru atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Pr, three Ru, and four Ge atoms. There are two shorter (2.70 Å) and two longer (2.95 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Pr, three Ru, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrInCu5 by Materials Project

PrCu5In crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent In atoms. There are a spread of Pr–Cu bond distances ranging from 2.95–3.40 Å. There are a spread of Pr–In bond distances ranging from 3.34–3.42 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Pr, seven Cu, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.62 Å. Both Cu–In bond lengths are 2.87 Å. In the second Cu site, Cu is bonded to three equivalent Pr, seven Cu, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.56 Å. Both Cu–In bond lengths are 2.84 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Pr, four Cu, and three equivalent In atoms. There are one shorter (2.69 Å) and two longer (3.06 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr, five Cu, and one In atom. The Cu–In bond length is 2.86 Å. In is bonded in a 1-coordinate geometry to four equivalent Pr and ten Cu atoms.

36 MATERIALS SCIENCE↗