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At least 1,207 records · Page 67
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DOE OSTI2020

Materials Data on MgCoO3 by Materials Project

MgCoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent O2- atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Mg–O bond lengths are 2.61 Å. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.85 Å. O2- is bonded in a distorted linear geometry to four equivalent Mg2+ and two equivalent Co4+ atoms.

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DOE OSTI2020

Materials Data on BeAuO3 by Materials Project

BeAuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent AuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.79 Å. Au is bonded to twelve equivalent O atoms to form AuO12 cuboctahedra that share corners with twelve equivalent AuO12 cuboctahedra, faces with six equivalent AuO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Au–O bond lengths are 2.53 Å. O is bonded in a linear geometry to two equivalent Be and four equivalent Au atoms.

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DOE OSTI2020

Materials Data on KAlO3 by Materials Project

KAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All K–O bond lengths are 2.73 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.93 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3PbC by Materials Project

Lu3PbC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a distorted linear geometry to four equivalent Pb and two equivalent C atoms. All Lu–Pb bond lengths are 3.38 Å. Both Lu–C bond lengths are 2.39 Å. Pb is bonded to twelve equivalent Lu atoms to form PbLu12 cuboctahedra that share corners with twelve equivalent PbLu12 cuboctahedra, faces with six equivalent PbLu12 cuboctahedra, and faces with eight equivalent CLu6 octahedra. C is bonded to six equivalent Lu atoms to form CLu6 octahedra that share corners with six equivalent CLu6 octahedra and faces with eight equivalent PbLu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrBeO3 by Materials Project

BeZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent ZrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.73 Å. Zr4+ is bonded to twelve equivalent O2- atoms to form ZrO12 cuboctahedra that share corners with twelve equivalent ZrO12 cuboctahedra, faces with six equivalent ZrO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Zr–O bond lengths are 2.45 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCoO3 by Materials Project

CoVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent CoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.89 Å. Co2+ is bonded to twelve equivalent O2- atoms to form CoO12 cuboctahedra that share corners with twelve equivalent CoO12 cuboctahedra, faces with six equivalent CoO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Co–O bond lengths are 2.67 Å. O2- is bonded in a distorted linear geometry to two equivalent V4+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbBiO3 by Materials Project

BiNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.05 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. All Bi–O bond lengths are 2.91 Å. O2- is bonded in a distorted linear geometry to two equivalent Nb3+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAcO3 by Materials Project

LiAcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent AcO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.96 Å. Ac is bonded to twelve equivalent O atoms to form AcO12 cuboctahedra that share corners with twelve equivalent AcO12 cuboctahedra, faces with six equivalent AcO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Ac–O bond lengths are 2.77 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Ac atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoMoO3 by Materials Project

CoMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo4+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent CoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.99 Å. Co2+ is bonded to twelve equivalent O2- atoms to form CoO12 cuboctahedra that share corners with twelve equivalent CoO12 cuboctahedra, faces with six equivalent CoO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Co–O bond lengths are 2.82 Å. O2- is bonded in a linear geometry to two equivalent Mo4+ and four equivalent Co2+ atoms.

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DOE OSTI2020

Materials Data on BePdO3 by Materials Project

BePdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent PdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.75 Å. Pd4+ is bonded to twelve equivalent O2- atoms to form PdO12 cuboctahedra that share corners with twelve equivalent PdO12 cuboctahedra, faces with six equivalent PdO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Pd–O bond lengths are 2.47 Å. O2- is bonded in a linear geometry to two equivalent Be2+ and four equivalent Pd4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBO3 by Materials Project

TlBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl3+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Tl–O bond lengths are 2.50 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.77 Å. O2- is bonded in a distorted linear geometry to four equivalent Tl3+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsYbCl3 by Materials Project

CsYbCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent YbCl6 octahedra. All Cs–Cl bond lengths are 3.84 Å. Yb2+ is bonded to six equivalent Cl1- atoms to form YbCl6 octahedra that share corners with six equivalent YbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Cl bond lengths are 2.71 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlO3 by Materials Project

NaAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Na–O bond lengths are 2.65 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.88 Å. O is bonded in a distorted linear geometry to four equivalent Na and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAlO3 by Materials Project

MgAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent O atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Mg–O bond lengths are 2.60 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.84 Å. O is bonded in a distorted linear geometry to four equivalent Mg and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePuO3 by Materials Project

PuCeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu3+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.18 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent PuO6 octahedra. All Ce–O bond lengths are 3.09 Å. O2- is bonded in a linear geometry to two equivalent Pu3+ and four equivalent Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdBeO3 by Materials Project

BeGdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.80 Å. Gd is bonded to twelve equivalent O atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Gd–O bond lengths are 2.55 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeOsO3 by Materials Project

BeOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent OsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.72 Å. Os4+ is bonded to twelve equivalent O2- atoms to form OsO12 cuboctahedra that share corners with twelve equivalent OsO12 cuboctahedra, faces with six equivalent OsO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Os–O bond lengths are 2.43 Å. O2- is bonded in a linear geometry to two equivalent Be2+ and four equivalent Os4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCrO3 by Materials Project

GdCrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd3+ is bonded to twelve equivalent O2- atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. All Gd–O bond lengths are 2.74 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Gd3+ and two equivalent Cr3+ atoms.

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