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DOE OSTI2020

Materials Data on PrCo4B by Materials Project

PrCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Pr–Co bond lengths are 2.94 Å. All Pr–B bond lengths are 2.96 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.96 Å) and twelve longer (3.24 Å) Pr–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to four Pr, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.47 Å. Both Co–B bond lengths are 2.06 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Co atoms. B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Co atoms.

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Materials Data on Pr7CoI12 by Materials Project

Pr7CoI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to one Co and five I atoms to form a mixture of distorted edge and corner-sharing PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Co bond length is 2.78 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.52 Å. In the second Pr site, Pr is bonded to six equivalent I atoms to form edge-sharing PrI6 octahedra. All Pr–I bond lengths are 3.17 Å. Co is bonded in an octahedral geometry to six equivalent Pr atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Pr atoms.

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Materials Data on Pr7FeI12 by Materials Project

Pr7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Fe bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the second Pr site, Pr is bonded to six equivalent I atoms to form edge-sharing PrI6 octahedra. All Pr–I bond lengths are 3.18 Å. Fe is bonded in an octahedral geometry to six equivalent Pr atoms. 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 distorted T-shaped geometry to three Pr atoms.

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Materials Data on Pr2CdCu2 by Materials Project

Pr2Cu2Cd crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to six equivalent Cu and four equivalent Cd atoms. There are a spread of Pr–Cu bond distances ranging from 2.98–3.19 Å. There are two shorter (3.44 Å) and two longer (3.52 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a 10-coordinate geometry to six equivalent Cu and four equivalent Cd atoms. There are a spread of Pr–Cu bond distances ranging from 2.98–3.08 Å. There are two shorter (3.39 Å) and two longer (3.43 Å) Pr–Cd bond lengths. Cu is bonded in a 9-coordinate geometry to six Pr, two equivalent Cu, and one Cd atom. There are one shorter (2.55 Å) and one longer (2.59 Å) Cu–Cu bond lengths. The Cu–Cd bond length is 2.99 Å. Cd is bonded in a 11-coordinate geometry to eight Pr, two equivalent Cu, and one Cd atom. The Cd–Cd bond length is 3.19 Å.

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Materials Data on Pr5Al2Ru3 by Materials Project

Pr5Ru3Al2 crystallizes in the cubic I2_13 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 four equivalent Ru and four equivalent Al atoms. There are two shorter (2.82 Å) and two longer (3.36 Å) Pr–Ru bond lengths. There are two shorter (3.28 Å) and two longer (3.40 Å) Pr–Al bond lengths. In the second Pr site, Pr is bonded to three equivalent Ru and one Al atom to form distorted corner-sharing PrAlRu3 tetrahedra. All Pr–Ru bond lengths are 2.97 Å. The Pr–Al bond length is 3.25 Å. Ru is bonded in a 8-coordinate geometry to six Pr and two equivalent Al atoms. Both Ru–Al bond lengths are 2.64 Å. Al is bonded in a 3-coordinate geometry to seven Pr and three equivalent Ru atoms.

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Materials Data on RbPr3 by Materials Project

RbPr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Pr atoms to form RbPr12 cuboctahedra that share corners with four equivalent RbPr12 cuboctahedra, corners with eight equivalent PrRb4Pr8 cuboctahedra, edges with eight equivalent RbPr12 cuboctahedra, edges with sixteen equivalent PrRb4Pr8 cuboctahedra, faces with four equivalent RbPr12 cuboctahedra, and faces with fourteen PrRb4Pr8 cuboctahedra. There are four shorter (3.84 Å) and eight longer (3.88 Å) Rb–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Rb and eight Pr atoms to form PrRb4Pr8 cuboctahedra that share corners with twelve equivalent PrRb4Pr8 cuboctahedra, edges with eight equivalent RbPr12 cuboctahedra, edges with sixteen PrRb4Pr8 cuboctahedra, faces with four equivalent RbPr12 cuboctahedra, and faces with fourteen PrRb4Pr8 cuboctahedra. There are four shorter (3.84 Å) and four longer (3.88 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Rb and eight equivalent Pr atoms to form PrRb4Pr8 cuboctahedra that share corners with four equivalent PrRb4Pr8 cuboctahedra, corners with eight equivalent RbPr12 cuboctahedra, edges with twenty-four PrRb4Pr8 cuboctahedra, faces with six equivalent RbPr12 cuboctahedra, and faces with twelve PrRb4Pr8 cuboctahedra.

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Materials Data on Pr3(CuSn)4 by Materials Project

Pr3(CuSn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Sn atoms to form distorted edge-sharing PrSn6 octahedra. There are four shorter (3.13 Å) and two longer (3.28 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.26 Å) and two longer (3.28 Å) Pr–Cu bond lengths. There are two shorter (3.24 Å) and four longer (3.37 Å) Pr–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Pr, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.58 Å. There are a spread of Cu–Sn bond distances ranging from 2.67–2.84 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Pr, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.83 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three Pr and six equivalent Cu atoms.

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Materials Data on Pr2Zn17 by Materials Project

Pr2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.21–3.52 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.15–3.45 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to one Pr and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the second Zn site, Zn is bonded to three Pr and nine Zn atoms to form distorted ZnPr3Zn9 cuboctahedra that share corners with twenty-three ZnPr2Zn10 cuboctahedra, edges with ten ZnPr2Zn10 cuboctahedra, and faces with twenty ZnPr3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.78 Å. In the third Zn site, Zn is bonded to two Pr and ten Zn atoms to form distorted ZnPr2Zn10 cuboctahedra that share corners with twenty-four ZnPr3Zn9 cuboctahedra, edges with five ZnPr2Zn10 cuboctahedra, and faces with twenty-one ZnPr3Zn9 cuboctahedra. There are three shorter (2.63 Å) and one longer (2.74 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to two equivalent Pr and ten Zn atoms to form ZnPr2Zn10 cuboctahedra that share corners with twenty-two ZnPr2Zn10 cuboctahedra, edges with ten ZnPr2Zn10 cuboctahedra, and faces with eighteen ZnPr3Zn9 cuboctahedra.

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Materials Data on Pr3Rh2 by Materials Project

Pr3Rh2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in an octahedral geometry to six equivalent Rh atoms. All Pr–Rh bond lengths are 3.08 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Rh atoms. There are three shorter (2.94 Å) and three longer (3.17 Å) Pr–Rh bond lengths. In the third Pr site, Pr is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of Pr–Rh bond distances ranging from 2.93–3.34 Å. Rh is bonded in a 8-coordinate geometry to eight Pr atoms.

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Materials Data on Pr3Th by Materials Project

ThPr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Pr atoms to form ThPr12 cuboctahedra that share corners with four equivalent ThPr12 cuboctahedra, corners with eight equivalent PrPr8Th4 cuboctahedra, edges with eight equivalent ThPr12 cuboctahedra, edges with sixteen equivalent PrPr8Th4 cuboctahedra, faces with four equivalent ThPr12 cuboctahedra, and faces with fourteen PrPr8Th4 cuboctahedra. All Th–Pr bond lengths are 3.68 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Th and eight Pr atoms to form PrPr8Th4 cuboctahedra that share corners with twelve equivalent PrPr8Th4 cuboctahedra, edges with eight equivalent ThPr12 cuboctahedra, edges with sixteen PrPr8Th4 cuboctahedra, faces with four equivalent ThPr12 cuboctahedra, and faces with fourteen PrPr8Th4 cuboctahedra. All Pr–Pr bond lengths are 3.68 Å. In the second Pr site, Pr is bonded to four equivalent Th and eight equivalent Pr atoms to form PrPr8Th4 cuboctahedra that share corners with four equivalent PrPr8Th4 cuboctahedra, corners with eight equivalent ThPr12 cuboctahedra, edges with twenty-four PrPr8Th4 cuboctahedra, faces with six equivalent ThPr12 cuboctahedra, and faces with twelve PrPr8Th4 cuboctahedra.

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Materials Data on Pr3Eu by Materials Project

EuPr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded to twelve Pr atoms to form EuPr12 cuboctahedra that share corners with four equivalent EuPr12 cuboctahedra, corners with eight equivalent PrPr8Eu4 cuboctahedra, edges with eight equivalent EuPr12 cuboctahedra, edges with sixteen equivalent PrPr8Eu4 cuboctahedra, faces with four equivalent EuPr12 cuboctahedra, and faces with fourteen PrPr8Eu4 cuboctahedra. There are four shorter (3.87 Å) and eight longer (3.91 Å) Eu–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Eu and eight Pr atoms to form PrPr8Eu4 cuboctahedra that share corners with twelve equivalent PrPr8Eu4 cuboctahedra, edges with eight equivalent EuPr12 cuboctahedra, edges with sixteen PrPr8Eu4 cuboctahedra, faces with four equivalent EuPr12 cuboctahedra, and faces with fourteen PrPr8Eu4 cuboctahedra. There are four shorter (3.87 Å) and four longer (3.91 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Eu and eight equivalent Pr atoms to form PrPr8Eu4 cuboctahedra that share corners with four equivalent PrPr8Eu4 cuboctahedra, corners with eight equivalent EuPr12 cuboctahedra, edges with twenty-four PrPr8Eu4 cuboctahedra, faces with six equivalent EuPr12 cuboctahedra, and faces with twelve PrPr8Eu4 cuboctahedra.

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Materials Data on Pr5Co2 by Materials Project

Pr5Co2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to three equivalent Co atoms. There are a spread of Pr–Co bond distances ranging from 2.75–3.66 Å. In the second Pr site, Pr is bonded to four equivalent Co atoms to form distorted edge-sharing PrCo4 tetrahedra. There are two shorter (2.93 Å) and two longer (2.99 Å) Pr–Co bond lengths. In the third Pr site, Pr is bonded in a 2-coordinate geometry to three equivalent Co atoms. There are a spread of Pr–Co bond distances ranging from 2.81–3.30 Å. Co is bonded in a 7-coordinate geometry to eight Pr atoms.

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Materials Data on CsPr(SO6)2 by Materials Project

CsPr(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.50 Å. Pr is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.43–3.18 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Pr and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cs, one Pr, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pr and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Pr atom. In the eighth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cs and one Pr atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one Pr, and one S atom. In the eleventh O site, O is bonded in a water-like geometry to one Cs and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one Pr, and one S atom.

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Materials Data on Pr3(AgSn)4 by Materials Project

Pr3Ag4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Sn atoms to form distorted edge-sharing PrSn6 octahedra. There are four shorter (3.28 Å) and two longer (3.37 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Ag and six Sn atoms. There are four shorter (3.34 Å) and two longer (3.46 Å) Pr–Ag bond lengths. There are two shorter (3.40 Å) and four longer (3.43 Å) Pr–Sn bond lengths. Ag is bonded in a 12-coordinate geometry to three equivalent Pr, one Ag, and four Sn atoms. The Ag–Ag bond length is 2.89 Å. There are a spread of Ag–Sn bond distances ranging from 2.80–2.90 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Pr and six equivalent Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Pr, two equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.88 Å.

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Materials Data on PmPr3 by Materials Project

PmPr3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pm is bonded to twelve Pr atoms to form PmPr12 cuboctahedra that share corners with four equivalent PmPr12 cuboctahedra, corners with eight equivalent PrPm4Pr8 cuboctahedra, edges with eight equivalent PmPr12 cuboctahedra, edges with sixteen equivalent PrPm4Pr8 cuboctahedra, faces with four equivalent PmPr12 cuboctahedra, and faces with fourteen PrPm4Pr8 cuboctahedra. There are four shorter (3.70 Å) and eight longer (3.71 Å) Pm–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Pm and eight Pr atoms to form PrPm4Pr8 cuboctahedra that share corners with twelve equivalent PrPm4Pr8 cuboctahedra, edges with eight equivalent PmPr12 cuboctahedra, edges with sixteen PrPm4Pr8 cuboctahedra, faces with four equivalent PmPr12 cuboctahedra, and faces with fourteen PrPm4Pr8 cuboctahedra. There are four shorter (3.70 Å) and four longer (3.71 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Pm and eight equivalent Pr atoms to form PrPm4Pr8 cuboctahedra that share corners with four equivalent PrPm4Pr8 cuboctahedra, corners with eight equivalent PmPr12 cuboctahedra, edges with twenty-four PrPm4Pr8 cuboctahedra, faces with six equivalent PmPr12 cuboctahedra, and faces with twelve PrPm4Pr8 cuboctahedra.

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Materials Data on Li2Pr2Ge3 by Materials Project

Li2Pr2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to three equivalent Pr and four Ge atoms to form a mixture of distorted face, edge, and corner-sharing LiPr3Ge4 tetrahedra. There are one shorter (3.15 Å) and two longer (3.19 Å) Li–Pr bond lengths. There are a spread of Li–Ge bond distances ranging from 2.60–2.76 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine Ge atoms. There are five shorter (3.17 Å) and four longer (3.35 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Li and six Ge atoms. There are four shorter (3.16 Å) and two longer (3.21 Å) Pr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Pr, and two equivalent Ge atoms. There are one shorter (2.51 Å) and one longer (2.54 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Li and three Pr atoms.

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Materials Data on KPr3 by Materials Project

KPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to twelve Pr atoms to form a mixture of face and corner-sharing KPr12 cuboctahedra. There are six shorter (3.88 Å) and six longer (3.99 Å) K–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to four equivalent K and eight Pr atoms. There are a spread of Pr–Pr bond distances ranging from 3.68–4.27 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to four equivalent K and eight equivalent Pr atoms.

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Materials Data on CsPr3 by Materials Project

CsPr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Pr atoms to form CsPr12 cuboctahedra that share corners with four equivalent CsPr12 cuboctahedra, corners with eight equivalent PrCs4Pr8 cuboctahedra, edges with eight equivalent CsPr12 cuboctahedra, edges with sixteen equivalent PrCs4Pr8 cuboctahedra, faces with four equivalent CsPr12 cuboctahedra, and faces with fourteen PrCs4Pr8 cuboctahedra. There are eight shorter (3.85 Å) and four longer (3.86 Å) Cs–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Cs and eight Pr atoms to form PrCs4Pr8 cuboctahedra that share corners with twelve equivalent PrCs4Pr8 cuboctahedra, edges with eight equivalent CsPr12 cuboctahedra, edges with sixteen PrCs4Pr8 cuboctahedra, faces with four equivalent CsPr12 cuboctahedra, and faces with fourteen PrCs4Pr8 cuboctahedra. There are four shorter (3.85 Å) and four longer (3.86 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Cs and eight equivalent Pr atoms to form PrCs4Pr8 cuboctahedra that share corners with four equivalent PrCs4Pr8 cuboctahedra, corners with eight equivalent CsPr12 cuboctahedra, edges with twenty-four PrCs4Pr8 cuboctahedra, faces with six equivalent CsPr12 cuboctahedra, and faces with twelve PrCs4Pr8 cuboctahedra.

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