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At least 559 records · Page 31
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DOE OSTI2020

Materials Data on Pa3As4 by Materials Project

Pa3As4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pa4+ is bonded to eight equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing PaAs8 hexagonal bipyramids. There are four shorter (2.93 Å) and four longer (3.01 Å) Pa–As bond lengths. As3- is bonded to six equivalent Pa4+ atoms to form a mixture of distorted edge, face, and corner-sharing AsPa6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.

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Materials Data on PaCl4 by Materials Project

PaCl4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa4+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are four shorter (2.68 Å) and four longer (2.93 Å) Pa–Cl bond lengths. Cl1- is bonded in a distorted water-like geometry to two equivalent Pa4+ atoms.

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Materials Data on PaCl5 by Materials Project

PaCl5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two PaCl5 ribbons oriented in the (0, 0, 1) direction. Pa5+ is bonded to seven Cl1- atoms to form edge-sharing PaCl7 pentagonal bipyramids. There are a spread of Pa–Cl bond distances ranging from 2.49–2.80 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pa5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Pa5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Pa5+ atom.

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Materials Data on PaBr4 by Materials Project

PaBr4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa4+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are four shorter (2.84 Å) and four longer (3.13 Å) Pa–Br bond lengths. Br1- is bonded in a distorted water-like geometry to two equivalent Pa4+ atoms.

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Materials Data on Na3PaF8 by Materials Project

Na3PaF8 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.45 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.46 Å. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Pa–F bond lengths are 2.22 Å. F1- is bonded to three Na1+ and one Pa5+ atom to form a mixture of edge and corner-sharing FNa3Pa tetrahedra.

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Materials Data on PaBr5 by Materials Project

PaBr5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PaBr5 clusters. Pa5+ is bonded to six Br1- atoms to form edge-sharing PaBr6 octahedra. There are a spread of Pa–Br bond distances ranging from 2.65–2.91 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Pa5+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to two equivalent Pa5+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Pa5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Pa5+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Pa5+ atom.

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DOE OSTI2020

Materials Data on RbPaF6 by Materials Project

RbPaF6 crystallizes in the orthorhombic Cmme space group. The structure is two-dimensional and consists of two RbPaF6 sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. There are four shorter (3.01 Å) and four longer (3.08 Å) Rb–F bond lengths. Pa5+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.13 Å) and four longer (2.34 Å) Pa–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Pa5+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Pa5+ atoms.

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Materials Data on GdPaO4 by Materials Project

PaGdO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.31 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.40 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd2Pa2 tetrahedra.

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Materials Data on K2PaF7 by Materials Project

K2PaF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.04 Å. Pa5+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pa–F bond distances ranging from 2.18–2.55 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pa5+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Pa5+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Pa5+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Pa5+ atom.

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Materials Data on YPaTc2 by Materials Project

PaYTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Pa–Tc bond lengths are 2.97 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Y–Tc bond lengths are 2.97 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Pa3+ and four equivalent Y3+ atoms.

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Materials Data on BaPaO3 by Materials Project

BaPaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent PaO6 octahedra. All Ba–O bond lengths are 3.19 Å. Pa4+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.26 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Pa4+ atoms.

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Materials Data on PaC by Materials Project

PaC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa4+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing PaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–C bond lengths are 2.54 Å. C4- is bonded to six equivalent Pa4+ atoms to form a mixture of corner and edge-sharing CPa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Pa3P4 by Materials Project

Pa3P4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pa4+ is bonded to eight equivalent P3- atoms to form a mixture of distorted face, edge, and corner-sharing PaP8 hexagonal bipyramids. There are four shorter (2.84 Å) and four longer (2.90 Å) Pa–P bond lengths. P3- is bonded to six equivalent Pa4+ atoms to form a mixture of distorted face, edge, and corner-sharing PPa6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.

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Materials Data on TmPaO4 by Materials Project

PaTmO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.09 Å. Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tm–O bond lengths are 2.06 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OTm2Pa2 tetrahedra.

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Materials Data on PuPaO4 by Materials Project

PuPaO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pu–O bond lengths are 2.40 Å. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.32 Å. O2- is bonded to two equivalent Pu3+ and two equivalent Pa5+ atoms to form a mixture of edge and corner-sharing OPu2Pa2 tetrahedra.

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Materials Data on ErPaO4 by Materials Project

PaErO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.09 Å. Er3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Er–O bond lengths are 2.07 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr2Pa2 tetrahedra.

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Materials Data on HoPaO4 by Materials Project

PaHoO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.09 Å. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.08 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo2Pa2 tetrahedra.

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Materials Data on YbPaO4 by Materials Project

PaYbO4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.22 Å. Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.23 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Pa2 tetrahedra.

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