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DOE OSTI2020

Materials Data on PrBrCl2 by Materials Project

PrBrCl2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two Br1- and seven Cl1- atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Pr–Br bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.92–3.01 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four Br1- and five Cl1- atoms. There are two shorter (3.05 Å) and two longer (3.07 Å) Pr–Br bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.93–3.15 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrIn5Co by Materials Project

PrCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded to twelve In atoms to form PrIn12 cuboctahedra that share corners with four equivalent PrIn12 cuboctahedra, faces with four equivalent PrIn12 cuboctahedra, and faces with four equivalent InPr4In8 cuboctahedra. There are four shorter (3.29 Å) and eight longer (3.31 Å) Pr–In bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Co–In bond lengths are 2.74 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Pr and eight equivalent In atoms to form distorted InPr4In8 cuboctahedra that share corners with four equivalent InPr4In8 cuboctahedra, faces with four equivalent PrIn12 cuboctahedra, and faces with four equivalent InPr4In8 cuboctahedra. All In–In bond lengths are 3.31 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Pr, two equivalent Co, and seven In atoms. There are one shorter (2.90 Å) and four longer (3.29 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGe2 by Materials Project

PrGe2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pr is bonded to twelve Ge atoms to form a mixture of face and edge-sharing PrGe12 cuboctahedra. There are a spread of Pr–Ge bond distances ranging from 3.21–3.47 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Pr and three Ge atoms. There are two shorter (2.57 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Pr and three Ge atoms. Both Ge–Ge bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrS2NO8 by Materials Project

(Pr(SO4)2)2N2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two ammonia molecules and one Pr(SO4)2 framework. In the Pr(SO4)2 framework, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.54 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.48 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPrAl6 by Materials Project

PrLaAl6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded to twelve Al atoms to form distorted PrAl12 cuboctahedra that share corners with six equivalent PrAl12 cuboctahedra, faces with two equivalent PrAl12 cuboctahedra, and faces with six equivalent LaAl12 cuboctahedra. There are six shorter (3.20 Å) and six longer (3.32 Å) Pr–Al bond lengths. La is bonded to twelve Al atoms to form distorted LaAl12 cuboctahedra that share corners with six equivalent LaAl12 cuboctahedra, faces with two equivalent LaAl12 cuboctahedra, and faces with six equivalent PrAl12 cuboctahedra. There are six shorter (3.21 Å) and six longer (3.32 Å) La–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent La, and six Al atoms. There are two shorter (2.77 Å) and four longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent La, and six Al atoms. Both Al–Al bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Pr2Co4O15 by Materials Project

Ba6Pr2Co4O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.76–3.34 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.71–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.41 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.32 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.20 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.45 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.86 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.87 Å. In the eleventh Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.58–2.78 Å. In the twelfth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.60–2.75 Å. There are four 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 2.41–2.69 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 2.39–2.73 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 2.44–2.71 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 2.38–2.73 Å. There are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–64°. There are a spread of Co–O bond distances ranging from 1.80–1.95 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–66°. There are a spread of Co–O bond distances ranging from 1.82–1.94 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–64°. There are a spread of Co–O bond distances ranging from 1.83–1.92 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–68°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the fifth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–61°. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the sixth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–67°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.85–2.28 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.89–2.24 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Pr3+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, two Pr3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Pr3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two Pr3+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Pr3+, and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Co3+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Co3+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Co3+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Pr3+, and two Co3+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Co3+ atoms. In the nineteenth O2- site, O2- is bonded to four Ba2+, one Pr3+, and one Co3+ atom to form distorted OBa4PrCo octahedra that share corners with two equivalent OBa4PrCo octahedra and a faceface with one OBa3Pr2Co octahedra. The corner-sharing octahedra tilt angles range from 34–36°. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the twenty-first O2- site, O2- is bonded to three Ba2+, two Pr3+, and one Co3+ atom to form distorted OBa3Pr2Co octahedra that share corners with two equivalent OBa3Pr2Co octahedra and a faceface with one OBa4PrCo octahedra. The corner-sharing octahedral tilt angles are 34°. In the twenty-second O2- site, O2- is bonded to four Ba2+, one Pr3+, and one Co3+ atom to form a mixture of distorted corner and face-sharing OBa4PrCo octahedra. The corner-sharing octahedra tilt angles range from 34–36°. In the twenty-third O2- site, O2- is bonded to four Ba2+, one Pr3+, and one Co3+ atom to form distorted face-sharing OBa4PrCo octahedra. In the twenty-fourth O2- site, O2- is bonded to three Ba2+, two Pr3+, and one Co3+ atom to form distorted OBa3Pr2Co octahedra that share corners with two equivalent OBa3Pr2Co octahedra and faces with two OBa4PrCo octahedra. The corner-sharing octahedral tilt angles are 34°. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Co3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrS3(NO3)3 by Materials Project

(Pr(SO3)3)2(N2)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six ammonia molecules and one Pr(SO3)3 framework. In the Pr(SO3)3 framework, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.48 Å) and three longer (2.62 Å) Pr–O bond lengths. S+0.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one S+0.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S+0.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrHfO4 by Materials Project

PrHfO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. In the third Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. In the fourth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. There are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Hf–O bond lengths are 2.01 Å. In the second Hf4+ site, Hf4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Hf–O bond lengths are 2.01 Å. In the third Hf4+ site, Hf4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Hf–O bond lengths are 2.01 Å. In the fourth Hf4+ site, Hf4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Hf–O bond lengths are 2.01 Å. O2- is bonded in a 1-coordinate geometry to two Pr4+ and one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrThN2 by Materials Project

ThPrN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded to six N atoms to form ThN6 octahedra that share corners with six equivalent ThN6 octahedra, edges with four equivalent ThN6 octahedra, and edges with eight equivalent PrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.59 Å) and four longer (2.60 Å) Th–N bond lengths. Pr is bonded to six N atoms to form PrN6 octahedra that share corners with six equivalent PrN6 octahedra, edges with four equivalent PrN6 octahedra, and edges with eight equivalent ThN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.59 Å) and four longer (2.60 Å) Pr–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four equivalent Th and two equivalent Pr atoms to form a mixture of edge and corner-sharing NPr2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to two equivalent Th and four equivalent Pr atoms to form NPr4Th2 octahedra that share corners with six equivalent NPr4Th2 octahedra and edges with twelve NPr2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2MgSe4 by Materials Project

MgPr2Se4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one PrSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four PrSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four PrSe6 octahedra, and edges with three PrSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Mg–Se bond distances ranging from 2.65–3.14 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one PrSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four PrSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four PrSe6 octahedra, and edges with three PrSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Mg–Se bond distances ranging from 2.66–3.01 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six Se2- atoms to form PrSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent PrSe6 octahedra, corners with four PrSe7 pentagonal bipyramids, an edgeedge with one PrSe6 octahedra, edges with four MgSe6 octahedra, and edges with three PrSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Pr–Se bond distances ranging from 2.91–3.00 Å. In the second Pr3+ site, Pr3+ is bonded to six Se2- atoms to form PrSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent PrSe6 octahedra, corners with four PrSe7 pentagonal bipyramids, an edgeedge with one PrSe6 octahedra, edges with four MgSe6 octahedra, and edges with three PrSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Pr–Se bond distances ranging from 2.91–3.03 Å. In the third Pr3+ site, Pr3+ is bonded to seven Se2- atoms to form distorted PrSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four PrSe6 octahedra, edges with three MgSe6 octahedra, edges with three PrSe6 octahedra, and faces with two equivalent PrSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–71°. There are a spread of Pr–Se bond distances ranging from 2.97–3.25 Å. In the fourth Pr3+ site, Pr3+ is bonded to seven Se2- atoms to form distorted PrSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four PrSe6 octahedra, edges with three MgSe6 octahedra, edges with three PrSe6 octahedra, and faces with two equivalent PrSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–72°. There are a spread of Pr–Se bond distances ranging from 2.96–3.29 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Pr3+ atoms to form distorted SePr3Mg2 trigonal bipyramids that share corners with two equivalent SePr3Mg2 square pyramids, corners with three equivalent SePr3Mg tetrahedra, corners with two equivalent SePr3Mg2 trigonal bipyramids, edges with five SePr3Mg2 square pyramids, and edges with three SePr3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Pr3+ atoms to form distorted SePr3Mg2 trigonal bipyramids that share corners with six SePr3Mg2 square pyramids, corners with two equivalent SePr3Mg tetrahedra, corners with two equivalent SePr3Mg2 trigonal bipyramids, edges with three SePr3Mg2 square pyramids, an edgeedge with one SePr3Mg tetrahedra, and edges with three SePr3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Pr3+ atoms to form a mixture of distorted corner and edge-sharing SePr3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Pr3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Pr3+ atoms to form distorted SePr3Mg2 square pyramids that share a cornercorner with one SePr3Mg tetrahedra, corners with eight SePr3Mg2 trigonal bipyramids, edges with four SePr3Mg2 square pyramids, an edgeedge with one SePr3Mg tetrahedra, and edges with two SePr3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Pr3+ atoms to form SePr3Mg2 square pyramids that share corners with two equivalent SePr4Mg square pyramids, a cornercorner with one SePr3Mg tetrahedra, corners with six SePr3Mg2 trigonal bipyramids, edges with three SePr3Mg2 square pyramids, an edgeedge with one SePr3Mg tetrahedra, and edges with three SePr3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Pr3+ atoms to form distorted SePr4Mg square pyramids that share corners with two equivalent SePr3Mg2 square pyramids, corners with two equivalent SePr3Mg tetrahedra, corners with two equivalent SePr4Mg trigonal bipyramids, edges with three SePr3Mg2 square pyramids, an edgeedge with one SePr3Mg tetrahedra, and edges with five SePr3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Pr3+ atoms to form distorted SePr4Mg trigonal bipyramids that share corners with eight SePr3Mg2 square pyramids, corners with three equivalent SePr3Mg tetrahedra, edges with two SePr3Mg2 square pyramids, and edges with four SePr3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMgTl by Materials Project

MgPrTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are two shorter (3.01 Å) and two longer (3.06 Å) Mg–Tl bond lengths. Pr is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.31 Å) and four longer (3.34 Å) Pr–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted q6 geometry to six equivalent Mg and three equivalent Pr atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4FeS7 by Materials Project

Pr4FeS7 crystallizes in the monoclinic P2_1 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 seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.76–3.20 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.77–3.21 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.77–3.21 Å. In the fourth Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.69 Å) and three longer (2.71 Å) Pr–S bond lengths. Fe2+ is bonded to six S2- atoms to form distorted face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.37–3.01 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to four Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4MnSb9 by Materials Project

Pr4MnSb9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.48 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.78 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.27–3.55 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.26–3.46 Å. Mn2+ is bonded to six Sb+1.56- atoms to form edge-sharing MnSb6 octahedra. There are a spread of Mn–Sb bond distances ranging from 2.78–2.93 Å. There are ten inequivalent Sb+1.56- sites. In the first Sb+1.56- site, Sb+1.56- is bonded in a 2-coordinate geometry to three Pr3+, two equivalent Mn2+, and two equivalent Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.18 Å. In the second Sb+1.56- site, Sb+1.56- is bonded in a 3-coordinate geometry to two Pr3+, three equivalent Mn2+, and two equivalent Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.28 Å. In the third Sb+1.56- site, Sb+1.56- is bonded to six Pr3+ atoms to form distorted face-sharing SbPr6 pentagonal pyramids. In the fourth Sb+1.56- site, Sb+1.56- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb+1.56- atoms. There are two shorter (3.13 Å) and two longer (3.16 Å) Sb–Sb bond lengths. In the fifth Sb+1.56- site, Sb+1.56- is bonded in a distorted body-centered cubic geometry to four equivalent Pr3+ and four equivalent Sb+1.56- atoms. In the sixth Sb+1.56- site, Sb+1.56- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.01 Å. In the seventh Sb+1.56- site, Sb+1.56- is bonded in a distorted body-centered cubic geometry to four Pr3+ and four Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.12 Å. In the eighth Sb+1.56- site, Sb+1.56- is bonded in a 8-coordinate geometry to four Pr3+ and four equivalent Sb+1.56- atoms. In the ninth Sb+1.56- site, Sb+1.56- is bonded in a 5-coordinate geometry to four Pr3+, one Mn2+, and two equivalent Sb+1.56- atoms. In the tenth Sb+1.56- site, Sb+1.56- is bonded in a 7-coordinate geometry to five Pr3+ and two equivalent Sb+1.56- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4B4O11F2 by Materials Project

Pr4B4O11F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Pr–O bond distances ranging from 2.45–2.85 Å. The Pr–F bond length is 2.53 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.55 Å. There are a spread of Pr–F bond distances ranging from 2.59–2.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.60 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. F1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2MgS4 by Materials Project

MgPr2S4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one PrS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four PrS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four PrS6 octahedra, and edges with three PrS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Mg–S bond distances ranging from 2.52–3.00 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one PrS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four PrS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four PrS6 octahedra, and edges with three PrS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Mg–S bond distances ranging from 2.53–2.87 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent PrS6 octahedra, corners with four PrS7 pentagonal bipyramids, an edgeedge with one PrS6 octahedra, edges with four MgS6 octahedra, and edges with three PrS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Pr–S bond distances ranging from 2.79–2.88 Å. In the second Pr3+ site, Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent PrS6 octahedra, corners with four PrS7 pentagonal bipyramids, an edgeedge with one PrS6 octahedra, edges with four MgS6 octahedra, and edges with three PrS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Pr–S bond distances ranging from 2.78–2.89 Å. In the third Pr3+ site, Pr3+ is bonded to seven S2- atoms to form distorted PrS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four PrS6 octahedra, edges with three MgS6 octahedra, edges with three PrS6 octahedra, and faces with two equivalent PrS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–72°. There are a spread of Pr–S bond distances ranging from 2.84–3.11 Å. In the fourth Pr3+ site, Pr3+ is bonded to seven S2- atoms to form distorted PrS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four PrS6 octahedra, edges with three MgS6 octahedra, edges with three PrS6 octahedra, and faces with two equivalent PrS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–72°. There are a spread of Pr–S bond distances ranging from 2.83–3.14 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two Mg2+ and three Pr3+ atoms to form distorted SPr3Mg2 trigonal bipyramids that share corners with two equivalent SPr3Mg2 square pyramids, corners with three equivalent SPr3Mg tetrahedra, corners with two equivalent SPr3Mg2 trigonal bipyramids, edges with five SPr3Mg2 square pyramids, and edges with three SPr3Mg2 trigonal bipyramids. In the second S2- site, S2- is bonded to two Mg2+ and three Pr3+ atoms to form distorted SPr3Mg2 trigonal bipyramids that share corners with six SPr3Mg2 square pyramids, corners with two equivalent SPr3Mg tetrahedra, corners with two equivalent SPr3Mg2 trigonal bipyramids, edges with three SPr3Mg2 square pyramids, an edgeedge with one SPr3Mg tetrahedra, and edges with three SPr3Mg2 trigonal bipyramids. In the third S2- site, S2- is bonded to one Mg2+ and three Pr3+ atoms to form a mixture of distorted corner and edge-sharing SPr3Mg tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Pr3+ atoms. In the fifth S2- site, S2- is bonded to two Mg2+ and three Pr3+ atoms to form distorted SPr3Mg2 square pyramids that share a cornercorner with one SPr3Mg tetrahedra, corners with eight SPr3Mg2 trigonal bipyramids, edges with four SPr3Mg2 square pyramids, an edgeedge with one SPr3Mg tetrahedra, and edges with two SPr3Mg2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two Mg2+ and three Pr3+ atoms to form distorted SPr3Mg2 square pyramids that share corners with two equivalent SPr4Mg square pyramids, a cornercorner with one SPr3Mg tetrahedra, corners with six SPr3Mg2 trigonal bipyramids, edges with three SPr3Mg2 square pyramids, an edgeedge with one SPr3Mg tetrahedra, and edges with three SPr3Mg2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to one Mg2+ and four Pr3+ atoms to form distorted SPr4Mg square pyramids that share corners with two equivalent SPr3Mg2 square pyramids, corners with two equivalent SPr3Mg tetrahedra, corners with two equivalent SPr4Mg trigonal bipyramids, edges with three SPr3Mg2 square pyramids, an edgeedge with one SPr3Mg tetrahedra, and edges with five SPr3Mg2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to one Mg2+ and four Pr3+ atoms to form distorted SPr4Mg trigonal bipyramids that share corners with eight SPr3Mg2 square pyramids, corners with three equivalent SPr3Mg tetrahedra, edges with two SPr3Mg2 square pyramids, and edges with four SPr3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Pr3(CoO3)5 by Materials Project

Ba2Pr3(CoO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with nine PrO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with three PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.92 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with nine PrO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with three PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.91 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with five PrO12 cuboctahedra, corners with seven BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.59–2.83 Å. In the second Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six PrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.64–2.82 Å. In the third Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six PrO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.58–2.83 Å. In the fourth Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with four BaO12 cuboctahedra, corners with eight PrO12 cuboctahedra, faces with two equivalent PrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.63–2.81 Å. There are five inequivalent Co+3.40+ sites. In the first Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the second Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.84–2.06 Å. In the third Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.90–2.05 Å. In the fourth Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.88–1.99 Å. In the fifth Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.86–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two Co+3.40+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two Co+3.40+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two equivalent Co+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Pr3+, and two Co+3.40+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Pr3+, and two Co+3.40+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Pr3+, and two Co+3.40+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Pr3+, and two Co+3.40+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Pr3+, and two Co+3.40+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Pr3+, and two Co+3.40+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Pr3+, and two Co+3.40+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Pr3+, and two Co+3.40+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Pr3+, and two Co+3.40+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Pr3+, and two Co+3.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Co+3.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Co+3.40+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Pr3+, and two Co+3.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrH10N(ClO4)2 by Materials Project

PrH12(O3Cl)2PrN2H8(O5Cl)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two PrH12(O3Cl)2 clusters and two PrN2H8(O5Cl)2 clusters. In each PrH12(O3Cl)2 cluster, Pr3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Pr–O bond lengths. Both Pr–Cl bond lengths are 2.91 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Pr3+ atom. In each PrN2H8(O5Cl)2 cluster, Pr3+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.51–2.86 Å. Both Pr–Cl bond lengths are 2.92 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N5+ atom. Cl1- is bonded in a 2-coordinate geometry to one Pr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrErS3 by Materials Project

ErPrS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Er–S bond distances ranging from 2.61–2.78 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Er–S bond distances ranging from 2.64–2.80 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.72–2.98 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.71–2.95 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.03 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.34 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–2.99 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.14 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Pr3+ atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with six SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with two equivalent SPr2Er2 trigonal pyramids, edges with four SPr4Er square pyramids, edges with four equivalent SPr3Er2 trigonal bipyramids, and an edgeedge with one SPr2Er2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and two Pr3+ atoms to form distorted SPr2Er2 trigonal pyramids that share corners with two equivalent SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with six SPr3Er2 trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with two equivalent SPr4Er square pyramids, and edges with three SPr3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Pr3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Pr3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er3 trigonal bipyramids that share corners with four equivalent SPr4Er square pyramids, corners with two equivalent SPr4Er trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with five SPr2Er3 trigonal bipyramids, and a faceface with one SPr4Er square pyramid. In the sixth S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er square pyramids that share corners with two equivalent SPr2Er3 square pyramids, a cornercorner with one SPr2Er2 tetrahedra, corners with six SPr3Er2 trigonal bipyramids, edges with three SPr4Er square pyramids, edges with five SPr3Er2 trigonal bipyramids, and edges with two equivalent SPr2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er2 tetrahedra that share corners with six SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with four SPr3Er2 trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, an edgeedge with one SPr4Er square pyramid, and an edgeedge with one SPr4Er trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Pr3+ atom. In the ninth S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er trigonal bipyramids that share corners with four SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with two equivalent SPr4Er trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with two SPr4Er square pyramids, an edgeedge with one SPr2Er2 tetrahedra, edges with two equivalent SPr4Er trigonal bipyramids, and a faceface with one SPr4Er trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er trigonal bipyramids that share corners with four SPr4Er square pyramids, corners with four SPr2Er3 trigonal bipyramids, edges with two SPr4Er square pyramids, edges with three SPr2Er3 trigonal bipyramids, edges with two equivalent SPr2Er2 trigonal pyramids, and a faceface with one SPr4Er trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er square pyramids that share corners with two equivalent SPr2Er2 tetrahedra, corners with eight SPr2Er3 trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with two equivalent SPr4Er square pyramids, an edgeedge with one SPr2Er2 tetrahedra, edges with two SPr4Er trigonal bipyramids, and a faceface with one SPr2Er3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er3 square pyramids that share corners with two equivalent SPr4Er square pyramids, corners with three equivalent SPr2Er2 tetrahedra, corners with four equivalent SPr3Er2 trigonal bipyramids, edges with five SPr4Er square pyramids, and an edgeedge with one SPr3Er2 trigonal bipyramid.

36 MATERIALS SCIENCE↗