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Materials Data on Pr2Si2O7 by Materials Project

Pr2Si2O7 crystallizes in the tetragonal P4_1 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 O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.92 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.68 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.99 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.69 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNiSnH2 by Materials Project

PrNiSnH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a distorted hexagonal planar geometry to six H atoms. There are a spread of Pr–H bond distances ranging from 2.60–2.62 Å. Ni is bonded in a linear geometry to three equivalent Sn and two H atoms. All Ni–Sn bond lengths are 2.55 Å. Both Ni–H bond lengths are 1.60 Å. Sn is bonded in a distorted trigonal planar geometry to three equivalent Ni atoms. There are two inequivalent H sites. In the first H site, H is bonded to three equivalent Pr and one Ni atom to form a mixture of distorted edge and corner-sharing HPr3Ni tetrahedra. In the second H site, H is bonded to three equivalent Pr and one Ni atom to form a mixture of distorted edge and corner-sharing HPr3Ni tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2SiTeO4 by Materials Project

Pr2SiTeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four O2- atoms. There are a spread of Pr–Te bond distances ranging from 3.23–3.45 Å. There are a spread of Pr–O bond distances ranging from 2.53–2.56 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one Te2- and seven O2- atoms. The Pr–Te bond length is 3.35 Å. There are a spread of Pr–O bond distances ranging from 2.40–2.73 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. Te2- is bonded in a 5-coordinate geometry to five Pr3+ and five O2- atoms. There are a spread of Te–O bond distances ranging from 3.53–3.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one Te2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+, one Si4+, and one Te2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+, one Si4+, and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Si2ClO8 by Materials Project

Pr3Si2O8Cl 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 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.46–2.90 Å. The Pr–Cl bond length is 2.90 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.57–2.70 Å. The Pr–Cl bond length is 2.93 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr8Sb2S15 by Materials Project

Pr8Sb2S15 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.03 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.77–3.05 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 2.94–3.32 Å. In the fourth Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.76–3.10 Å. Sb3+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form SPr4 tetrahedra that share corners with four equivalent SPr5Sb octahedra and edges with four SPr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the third S2- site, S2- is bonded to four Pr3+ and one Sb3+ atom to form distorted SPr4Sb trigonal bipyramids that share a cornercorner with one SPr5Sb octahedra, corners with three equivalent SPr5 trigonal bipyramids, an edgeedge with one SPr5Sb octahedra, an edgeedge with one SPr4 tetrahedra, an edgeedge with one SPr5 trigonal bipyramid, and a faceface with one SPr5Sb octahedra. The corner-sharing octahedral tilt angles are 38°. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the fifth S2- site, S2- is bonded to five Pr3+ and one Sb3+ atom to form distorted SPr5Sb octahedra that share corners with two equivalent SPr5Sb octahedra, corners with two equivalent SPr4 tetrahedra, corners with two SPr4Sb trigonal bipyramids, edges with two SPr4Sb trigonal bipyramids, and faces with two SPr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Pr3+ and one Sb3+ atom. In the eighth S2- site, S2- is bonded to five Pr3+ atoms to form SPr5 trigonal bipyramids that share a cornercorner with one SPr5Sb octahedra, corners with five SPr4Sb trigonal bipyramids, an edgeedge with one SPr5Sb octahedra, an edgeedge with one SPr4 tetrahedra, an edgeedge with one SPr4Sb trigonal bipyramid, and a faceface with one SPr5Sb octahedra. The corner-sharing octahedral tilt angles are 36°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr10S14O by Materials Project

Pr10S14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.09 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Pr–S bond distances ranging from 2.82–3.13 Å. The Pr–O bond length is 2.44 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 2.84–2.99 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second S2- site, S2- is bonded to six Pr3+ atoms to form SPr6 octahedra that share corners with two equivalent SPr6 octahedra, corners with two equivalent OPr4 tetrahedra, corners with six equivalent SPr5 trigonal bipyramids, and faces with two equivalent SPr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the third S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 trigonal bipyramids that share corners with three equivalent SPr6 octahedra, corners with two equivalent OPr4 tetrahedra, a cornercorner with one SPr5 trigonal bipyramid, edges with two equivalent SPr5 trigonal bipyramids, and a faceface with one SPr6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with four equivalent SPr6 octahedra and corners with eight equivalent SPr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Si2S8Cl by Materials Project

Pr3Si2S8Cl 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 9-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Pr–S bond distances ranging from 2.93–3.10 Å. The Pr–Cl bond length is 3.42 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Pr–S bond distances ranging from 2.91–3.36 Å. The Pr–Cl bond length is 2.87 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. Cl1- is bonded in a distorted single-bond geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Si2S8I by Materials Project

Pr3Si2S8I 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 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Pr–S bond distances ranging from 2.94–3.12 Å. The Pr–I bond length is 3.50 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Pr–S bond distances ranging from 2.92–3.32 Å. The Pr–I bond length is 3.29 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4B10O21 by Materials Project

Pr4B10O21 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 in a 8-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.95 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.83 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.97 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.82 Å. There are ten 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 1.44–1.57 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 1.36–1.41 Å. In the third 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 1.44–1.53 Å. In the fourth 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 1.46–1.51 Å. In the fifth 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 1.45–1.53 Å. In the sixth 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 1.35–1.40 Å. In the seventh 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 1.47–1.54 Å. In the eighth 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 1.46–1.55 Å. In the ninth 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 1.44–1.53 Å. In the tenth 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 1.45–1.52 Å. There are twenty-one 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 bent 120 degrees geometry to one Pr3+ and two B3+ atoms. 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 distorted water-like geometry to two Pr3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Pr3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pr3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Pr3+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Pr3+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Se3(O5F3)2 by Materials Project

Pr4Se3(O5F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.83 Å. There are a spread of Pr–F bond distances ranging from 2.39–2.64 Å. In the second Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.76 Å. There are two shorter (2.44 Å) and one longer (2.51 Å) Pr–F bond lengths. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. In the second Se+3.33+ site, Se+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr4+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pr4+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr4+ and one Se+3.33+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Pr4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Pr4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Pr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Si2S8Br by Materials Project

Pr3Si2S8Br 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 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Pr–S bond distances ranging from 2.94–3.09 Å. The Pr–Br bond length is 3.42 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Pr–S bond distances ranging from 2.91–3.32 Å. The Pr–Br bond length is 3.08 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. Br1- is bonded in a 1-coordinate geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr10Se14O by Materials Project

Pr10Se14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to six Se2- and one O2- atom. There are a spread of Pr–Se bond distances ranging from 2.93–3.27 Å. The Pr–O bond length is 2.47 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.58 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.99–3.22 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Se2- site, Se2- is bonded to six Pr3+ atoms to form SePr6 octahedra that share corners with two equivalent SePr6 octahedra, corners with two equivalent OPr4 tetrahedra, corners with six equivalent SePr5 trigonal bipyramids, and faces with two equivalent SePr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the third Se2- site, Se2- is bonded to five Pr3+ atoms to form distorted SePr5 trigonal bipyramids that share corners with three equivalent SePr6 octahedra, corners with two equivalent OPr4 tetrahedra, a cornercorner with one SePr5 trigonal bipyramid, edges with two equivalent SePr5 trigonal bipyramids, and a faceface with one SePr6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to six Pr3+ atoms. O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with four equivalent SePr6 octahedra and corners with eight equivalent SePr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrZn11 by Materials Project

PrZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.29–3.43 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Pr and twelve Zn atoms. There are four shorter (2.80 Å) and eight longer (2.89 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Pr and ten Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnPr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.99 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAl by Materials Project

PrAl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Pr–Al bond distances ranging from 3.19–3.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight equivalent Pr and two equivalent Al atoms. Both Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded to eight equivalent Pr and four Al atoms to form a mixture of edge, corner, and face-sharing AlPr8Al4 cuboctahedra. Both Al–Al bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMg2Ni9 by Materials Project

PrMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are nine shorter (2.82 Å) and three longer (2.87 Å) Mg–Ni bond lengths. Pr is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.83 Å) and twelve longer (3.17 Å) Pr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent Pr, and seven Ni atoms to form a mixture of corner, edge, and face-sharing NiPr2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. All Ni–Ni bond lengths are 2.83 Å. In the third Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiPr2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiPr2Mg3Ni7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPr9Nb(Br5N2)3 by Materials Project

CsPr9Nb(N2Br5)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are three shorter (3.77 Å) and six longer (3.79 Å) Cs–Br bond lengths. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. Both Pr–N bond lengths are 2.30 Å. There are a spread of Pr–Br bond distances ranging from 3.12–3.40 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 3.04–3.28 Å. Nb5+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent N3- atoms. All Nb–N bond lengths are 2.15 Å. N3- is bonded to three Pr3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing NPr3Nb trigonal pyramids. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Cd4Pd13 by Materials Project

Pr6Pd13Cd4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to five Pd atoms. There are four shorter (2.97 Å) and one longer (3.00 Å) Pr–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pr and two equivalent Cd atoms. Both Pd–Cd bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in an octahedral geometry to six equivalent Pr atoms. Cd is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrI2 by Materials Project

PrI2 is trigonal omega-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pr is bonded to six I atoms to form edge-sharing PrI6 octahedra. There are three shorter (3.18 Å) and three longer (3.32 Å) Pr–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to three equivalent Pr atoms.

36 MATERIALS SCIENCE↗