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At least 1,405 records · Page 78
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DOE OSTI2020

Materials Data on Pr3(ZnAs3)2 by Materials Project

Pr3Zn2As6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight As+2.17- atoms. There are a spread of Pr–As bond distances ranging from 2.97–3.68 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight As+2.17- atoms. There are a spread of Pr–As bond distances ranging from 3.05–3.82 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight As+2.17- atoms. There are a spread of Pr–As bond distances ranging from 2.96–3.53 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted L-shaped geometry to five As+2.17- atoms. There are a spread of Zn–As bond distances ranging from 2.57–3.20 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three As+2.17- atoms. There are a spread of Zn–As bond distances ranging from 2.44–2.50 Å. There are six inequivalent As+2.17- sites. In the first As+2.17- site, As+2.17- is bonded in a 6-coordinate geometry to four Pr3+ and two Zn2+ atoms. In the second As+2.17- site, As+2.17- is bonded in a 2-coordinate geometry to six Pr3+, three equivalent Zn2+, and one As+2.17- atom. The As–As bond length is 2.50 Å. In the third As+2.17- site, As+2.17- is bonded in a 5-coordinate geometry to four Pr3+ and one As+2.17- atom. In the fourth As+2.17- site, As+2.17- is bonded in a 7-coordinate geometry to four Pr3+ and three As+2.17- atoms. There are one shorter (2.49 Å) and two longer (3.05 Å) As–As bond lengths. In the fifth As+2.17- site, As+2.17- is bonded in a 1-coordinate geometry to four Pr3+, one Zn2+, and one As+2.17- atom. In the sixth As+2.17- site, As+2.17- is bonded in a 3-coordinate geometry to two Pr3+, two Zn2+, and two equivalent As+2.17- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTe by Materials Project

PrTe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Te atoms. All Pr–Te bond lengths are 3.38 Å. Te is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3TlC by Materials Project

Pr3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Pr3Tl framework. In the Pr3Tl framework, Pr is bonded in a linear geometry to two equivalent Tl atoms. Both Pr–Tl bond lengths are 2.94 Å. Tl is bonded to six equivalent Pr atoms to form corner-sharing TlPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Se4 by Materials Project

Pr3Se4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr is bonded to eight equivalent Se atoms to form a mixture of distorted corner, edge, and face-sharing PrSe8 hexagonal bipyramids. There are four shorter (3.04 Å) and four longer (3.20 Å) Pr–Se bond lengths. Se is bonded to six equivalent Pr atoms to form a mixture of distorted corner, edge, and face-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrYO2 by Materials Project

PrYO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded to six equivalent O atoms to form PrO6 octahedra that share corners with six equivalent YO6 octahedra, edges with six equivalent PrO6 octahedra, and edges with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Pr–O bond lengths are 2.69 Å. Y is bonded to six equivalent O atoms to form YO6 octahedra that share corners with six equivalent PrO6 octahedra, edges with six equivalent PrO6 octahedra, and edges with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Y–O bond lengths are 2.33 Å. O is bonded to three equivalent Pr and three equivalent Y atoms to form a mixture of corner and edge-sharing OPr3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5(CoB3)2 by Materials Project

Pr(Pr2CoB3)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three praseodymium molecules and three Pr2CoB3 sheets oriented in the (0, 0, 1) direction. In each Pr2CoB3 sheet, there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Pr–B bond lengths are 2.76 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Pr–B bond lengths are 2.79 Å. Co+1.50+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Co–B bond lengths are 2.12 Å. B3- is bonded in a 9-coordinate geometry to four Pr3+, two equivalent Co+1.50+, and three equivalent B3- atoms. All B–B bond lengths are 1.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrB12 by Materials Project

PrB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Pr–B bond lengths are 2.83 Å. B is bonded in a 7-coordinate geometry to two equivalent Pr and five equivalent B atoms. There is one shorter (1.76 Å) and four longer (1.81 Å) B–B bond length.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrYMg2 by Materials Project

Mg2PrY is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Y atoms. All Mg–Pr bond lengths are 3.34 Å. All Mg–Y bond lengths are 3.34 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Y is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrHg3 by Materials Project

PrHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing PrHg12 cuboctahedra. There are six shorter (3.25 Å) and six longer (3.44 Å) Pr–Hg bond lengths. Hg is bonded in a 4-coordinate geometry to four equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGa3 by Materials Project

PrGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Ga atoms to form a mixture of distorted face and corner-sharing PrGa12 cuboctahedra. There are six shorter (3.16 Å) and six longer (3.27 Å) Pr–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to four equivalent Pr and six equivalent Ga atoms. There are two shorter (2.78 Å) and four longer (2.82 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrDyMg2 by Materials Project

Mg2DyPr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Pr atoms. All Mg–Dy bond lengths are 3.33 Å. All Mg–Pr bond lengths are 3.33 Å. Dy is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Pr is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMgHg2 by Materials Project

MgPrHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Mg–Hg bond lengths are 3.20 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pr–Hg bond lengths are 3.20 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrBiAu2 by Materials Project

PrAu2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pr–Au bond lengths are 3.18 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Bi atoms. All Au–Bi bond lengths are 3.18 Å. Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSnAu2 by Materials Project

PrAu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pr–Au bond lengths are 3.13 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Sn atoms. All Au–Sn bond lengths are 3.13 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPrTl2 by Materials Project

NaPrTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Na–Tl bond lengths are 3.35 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.35 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPrAu2 by Materials Project

NaPrAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Na–Au bond lengths are 3.15 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pr–Au bond lengths are 3.15 Å. Au is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPrHg2 by Materials Project

NaPrHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Na–Hg bond lengths are 3.26 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pr–Hg bond lengths are 3.26 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiPrTl2 by Materials Project

LiPrTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 3.26 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.26 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pr atoms.

36 MATERIALS SCIENCE↗