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At least 649 records · Page 36
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DOE OSTI2020

Materials Data on NiPdO3 by Materials Project

PdNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. 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 NiO6 octahedra. All Pd–O bond lengths are 2.61 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent PdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.85 Å. O2- is bonded in a linear geometry to four equivalent Pd4+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThTaN3 by Materials Project

ThTaN3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent N3- atoms to form ThN12 cuboctahedra that share corners with twelve equivalent ThN12 cuboctahedra, faces with six equivalent ThN12 cuboctahedra, and faces with eight equivalent TaN6 octahedra. All Th–N bond lengths are 2.87 Å. Ta5+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra and faces with eight equivalent ThN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–N bond lengths are 2.03 Å. N3- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbUO3 by Materials Project

RbUO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent UO6 octahedra. All Rb–O bond lengths are 3.08 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.18 Å. O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent U5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTcO3 by Materials Project

SrTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Sr–O bond lengths are 2.82 Å. Tc4+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Tc4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMnO3 by Materials Project

LaMnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All La–O bond lengths are 2.79 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaVO3 by Materials Project

LaVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All La–O bond lengths are 2.79 Å. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuTiO3 by Materials Project

EuTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Eu–O bond lengths are 2.78 Å. 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 EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbO3 by Materials Project

NaNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. All Na–O bond lengths are 2.84 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZrO3 by Materials Project

SrZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Sr–O bond lengths are 2.97 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgF3 by Materials Project

KMgF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent MgF6 octahedra. All K–F bond lengths are 2.87 Å. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent MgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–F bond lengths are 2.03 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTaO3 by Materials Project

KTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All K–O bond lengths are 2.85 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KUO3 by Materials Project

KUO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent UO6 octahedra. All K–O bond lengths are 3.06 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.17 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent U5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTaO3 by Materials Project

NaTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Na–O bond lengths are 2.82 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHfO3 by Materials Project

SrHfO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. All Sr–O bond lengths are 2.93 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTiO3 by Materials Project

SrTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Sr–O bond lengths are 2.79 Å. 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 SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiEuH3 by Materials Project

EuLiH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form LiH6 octahedra that share corners with six equivalent LiH6 octahedra and faces with eight equivalent EuH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–H bond lengths are 1.86 Å. Eu2+ is bonded to twelve equivalent H1- atoms to form EuH12 cuboctahedra that share corners with twelve equivalent EuH12 cuboctahedra, faces with six equivalent EuH12 cuboctahedra, and faces with eight equivalent LiH6 octahedra. All Eu–H bond lengths are 2.64 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSnO3 by Materials Project

SrSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Sr–O bond lengths are 2.91 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.06 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbFeF3 by Materials Project

RbFeF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent FeF6 octahedra. All Rb–F bond lengths are 2.98 Å. Fe2+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗