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At least 523 records · Page 29
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DOE OSTI2020

Materials Data on Cr2Fe by Materials Project

Fe1Cr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr is bonded to six equivalent Cr and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing CrCr6Fe6 cuboctahedra. All Cr–Cr bond lengths are 2.33 Å. All Cr–Fe bond lengths are 2.73 Å. Fe is bonded in a 12-coordinate geometry to twelve equivalent Cr and four equivalent Fe atoms. All Fe–Fe bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2Co by Materials Project

Co1Cr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr is bonded to six equivalent Cr and six equivalent Co atoms to form a mixture of edge, corner, and face-sharing CrCr6Co6 cuboctahedra. All Cr–Cr bond lengths are 2.31 Å. All Cr–Co bond lengths are 2.71 Å. Co is bonded in a 12-coordinate geometry to twelve equivalent Cr and four equivalent Co atoms. All Co–Co bond lengths are 2.83 Å.

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DOE OSTI2020

Materials Data on CrNi2 by Materials Project

Ni2Cr is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr is bonded in a 12-coordinate geometry to four equivalent Cr and twelve equivalent Ni atoms. All Cr–Cr bond lengths are 2.87 Å. All Cr–Ni bond lengths are 2.75 Å. Ni is bonded to six equivalent Cr and six equivalent Ni atoms to form a mixture of face, edge, and corner-sharing NiCr6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be2NCl5 by Materials Project

(Be2Cl5)2N2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules and eight Be2Cl5 clusters. In each Be2Cl5 cluster, Be2+ is bonded to four Cl1- atoms to form corner-sharing BeCl4 tetrahedra. There are one shorter (1.99 Å) and three longer (2.04 Å) Be–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Be2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3PdN by Materials Project

Mn3PdN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Pd and two equivalent N atoms. All Mn–Pd bond lengths are 2.79 Å. Both Mn–N bond lengths are 1.97 Å. Pd is bonded to twelve equivalent Mn atoms to form PdMn12 cuboctahedra that share corners with twelve equivalent PdMn12 cuboctahedra, faces with six equivalent PdMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent PdMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3SnO by Materials Project

Yb3SnO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a linear geometry to four equivalent Sn and two equivalent O atoms. All Yb–Sn bond lengths are 3.37 Å. Both Yb–O bond lengths are 2.38 Å. Sn is bonded to twelve equivalent Yb atoms to form SnYb12 cuboctahedra that share corners with twelve equivalent SnYb12 cuboctahedra, faces with six equivalent SnYb12 cuboctahedra, and faces with eight equivalent OYb6 octahedra. O is bonded to six equivalent Yb atoms to form OYb6 octahedra that share corners with six equivalent OYb6 octahedra and faces with eight equivalent SnYb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3PbO by Materials Project

Yb3PbO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a linear geometry to four equivalent Pb and two equivalent O atoms. All Yb–Pb bond lengths are 3.39 Å. Both Yb–O bond lengths are 2.40 Å. Pb is bonded to twelve equivalent Yb atoms to form PbYb12 cuboctahedra that share corners with twelve equivalent PbYb12 cuboctahedra, faces with six equivalent PbYb12 cuboctahedra, and faces with eight equivalent OYb6 octahedra. O is bonded to six equivalent Yb atoms to form OYb6 octahedra that share corners with six equivalent OYb6 octahedra and faces with eight equivalent PbYb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3InN by Materials Project

Lu3InN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Lu–In bond lengths are 3.31 Å. Both Lu–N bond lengths are 2.34 Å. In is bonded to twelve equivalent Lu atoms to form InLu12 cuboctahedra that share corners with twelve equivalent InLu12 cuboctahedra, faces with six equivalent InLu12 cuboctahedra, and faces with eight equivalent NLu6 octahedra. N is bonded to six equivalent Lu atoms to form NLu6 octahedra that share corners with six equivalent NLu6 octahedra and faces with eight equivalent InLu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3ZnN by Materials Project

Mn3ZnN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Zn and two equivalent N atoms. All Mn–Zn bond lengths are 2.68 Å. Both Mn–N bond lengths are 1.90 Å. Zn is bonded to twelve equivalent Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve equivalent ZnMn12 cuboctahedra, faces with six equivalent ZnMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3PdN by Materials Project

PdFe3N is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Pd and two equivalent N atoms. All Fe–Pd bond lengths are 2.73 Å. Both Fe–N bond lengths are 1.93 Å. Pd is bonded to twelve equivalent Fe atoms to form PdFe12 cuboctahedra that share corners with twelve equivalent PdFe12 cuboctahedra, faces with six equivalent PdFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent PdFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3InN by Materials Project

Sm3InN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Sm–In bond lengths are 3.51 Å. Both Sm–N bond lengths are 2.48 Å. In is bonded to twelve equivalent Sm atoms to form InSm12 cuboctahedra that share corners with twelve equivalent InSm12 cuboctahedra, faces with six equivalent InSm12 cuboctahedra, and faces with eight equivalent NSm6 octahedra. N is bonded to six equivalent Sm atoms to form NSm6 octahedra that share corners with six equivalent NSm6 octahedra and faces with eight equivalent InSm12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3InN by Materials Project

Tb3InN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Tb–In bond lengths are 3.43 Å. Both Tb–N bond lengths are 2.42 Å. In is bonded to twelve equivalent Tb atoms to form InTb12 cuboctahedra that share corners with twelve equivalent InTb12 cuboctahedra, faces with six equivalent InTb12 cuboctahedra, and faces with eight equivalent NTb6 octahedra. N is bonded to six equivalent Tb atoms to form NTb6 octahedra that share corners with six equivalent NTb6 octahedra and faces with eight equivalent InTb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiPbO3 by Materials Project

PbTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.98 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Pb–O bond lengths are 2.81 Å. O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3InN by Materials Project

Tm3InN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Tm–In bond lengths are 3.35 Å. Both Tm–N bond lengths are 2.37 Å. In is bonded to twelve equivalent Tm atoms to form InTm12 cuboctahedra that share corners with twelve equivalent InTm12 cuboctahedra, faces with six equivalent InTm12 cuboctahedra, and faces with eight equivalent NTm6 octahedra. N is bonded to six equivalent Tm atoms to form NTm6 octahedra that share corners with six equivalent NTm6 octahedra and faces with eight equivalent InTm12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3PbO by Materials Project

Sr3PbO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a linear geometry to four equivalent Pb and two equivalent O atoms. All Sr–Pb bond lengths are 3.69 Å. Both Sr–O bond lengths are 2.61 Å. Pb is bonded to twelve equivalent Sr atoms to form PbSr12 cuboctahedra that share corners with twelve equivalent PbSr12 cuboctahedra, faces with six equivalent PbSr12 cuboctahedra, and faces with eight equivalent OSr6 octahedra. O is bonded to six equivalent Sr atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra and faces with eight equivalent PbSr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3NiN by Materials Project

Mn3NiN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Ni and two equivalent N atoms. All Mn–Ni bond lengths are 2.71 Å. Both Mn–N bond lengths are 1.92 Å. Ni is bonded to twelve equivalent Mn atoms to form NiMn12 cuboctahedra that share corners with twelve equivalent NiMn12 cuboctahedra, faces with six equivalent NiMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent NiMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3InN by Materials Project

Pr3InN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Pr–In bond lengths are 3.60 Å. Both Pr–N bond lengths are 2.54 Å. In is bonded to twelve equivalent Pr atoms to form InPr12 cuboctahedra that share corners with twelve equivalent InPr12 cuboctahedra, faces with six equivalent InPr12 cuboctahedra, and faces with eight equivalent NPr6 octahedra. N is bonded to six equivalent Pr atoms to form NPr6 octahedra that share corners with six equivalent NPr6 octahedra and faces with eight equivalent InPr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3InN by Materials Project

La3InN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All La–In bond lengths are 3.63 Å. Both La–N bond lengths are 2.57 Å. In is bonded to twelve equivalent La atoms to form InLa12 cuboctahedra that share corners with twelve equivalent InLa12 cuboctahedra, faces with six equivalent InLa12 cuboctahedra, and faces with eight equivalent NLa6 octahedra. N is bonded to six equivalent La atoms to form NLa6 octahedra that share corners with six equivalent NLa6 octahedra and faces with eight equivalent InLa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗