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At least 1,117 records · Page 62
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DOE OSTI2020

Materials Data on Ba3SnO by Materials Project

Ba3SnO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a linear geometry to four equivalent Sn and two equivalent O atoms. All Ba–Sn bond lengths are 3.91 Å. Both Ba–O bond lengths are 2.76 Å. Sn is bonded to twelve equivalent Ba atoms to form SnBa12 cuboctahedra that share corners with twelve equivalent SnBa12 cuboctahedra, faces with six equivalent SnBa12 cuboctahedra, and faces with eight equivalent OBa6 octahedra. O is bonded to six equivalent Ba atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and faces with eight equivalent SnBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3GaN by Materials Project

Cr3GaN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded in a linear geometry to four equivalent Ga and two equivalent N atoms. All Cr–Ga bond lengths are 2.71 Å. Both Cr–N bond lengths are 1.91 Å. Ga is bonded to twelve equivalent Cr atoms to form GaCr12 cuboctahedra that share corners with twelve equivalent GaCr12 cuboctahedra, faces with six equivalent GaCr12 cuboctahedra, and faces with eight equivalent NCr6 octahedra. N is bonded to six equivalent Cr atoms to form NCr6 octahedra that share corners with six equivalent NCr6 octahedra and faces with eight equivalent GaCr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on Rb3BrO by Materials Project

Rb3OBr is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Rb–O bond lengths are 2.79 Å. All Rb–Br bond lengths are 3.94 Å. O2- is bonded to six equivalent Rb1+ atoms to form ORb6 octahedra that share corners with six equivalent ORb6 octahedra and faces with eight equivalent BrRb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded to twelve equivalent Rb1+ atoms to form BrRb12 cuboctahedra that share corners with twelve equivalent BrRb12 cuboctahedra, faces with six equivalent BrRb12 cuboctahedra, and faces with eight equivalent ORb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCaBr3 by Materials Project

CsCaBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent CaBr6 octahedra. All Cs–Br bond lengths are 4.08 Å. Ca2+ is bonded to six equivalent Br1- atoms to form CaBr6 octahedra that share corners with six equivalent CaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.

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DOE OSTI2020

Materials Data on Ca3BiN by Materials Project

BiNCa3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Bi and two equivalent N atoms. All Ca–Bi bond lengths are 3.48 Å. Both Ca–N bond lengths are 2.46 Å. Bi is bonded to twelve equivalent Ca atoms to form BiCa12 cuboctahedra that share corners with twelve equivalent BiCa12 cuboctahedra, faces with six equivalent BiCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent BiCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCaF3 by Materials Project

RbCaF3 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 CaF6 octahedra. All Rb–F bond lengths are 3.19 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent CaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.26 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCaF3 by Materials Project

KCaF3 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 CaF6 octahedra. All K–F bond lengths are 3.17 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent CaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.24 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3IrN by Materials Project

Cr3IrN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded in a linear geometry to four equivalent Ir and two equivalent N atoms. All Cr–Ir bond lengths are 2.70 Å. Both Cr–N bond lengths are 1.91 Å. Ir is bonded to twelve equivalent Cr atoms to form IrCr12 cuboctahedra that share corners with twelve equivalent IrCr12 cuboctahedra, faces with six equivalent IrCr12 cuboctahedra, and faces with eight equivalent NCr6 octahedra. N is bonded to six equivalent Cr atoms to form NCr6 octahedra that share corners with six equivalent NCr6 octahedra and faces with eight equivalent IrCr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAlO3 by Materials Project

LaAlO3 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 AlO6 octahedra. All La–O bond lengths are 2.69 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.91 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBiO3 by Materials Project

BiInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.09 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 InO6 octahedra. All Bi–O bond lengths are 2.95 Å. O2- is bonded in a distorted linear geometry to two equivalent In3+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCrF3 by Materials Project

KCrF3 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 CrF6 octahedra. All K–F bond lengths are 2.98 Å. Cr2+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSmCl3 by Materials Project

CsSmCl3 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 SmCl6 octahedra. All Cs–Cl bond lengths are 3.89 Å. Sm2+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.75 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sm2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsYbBr3 by Materials Project

CsYbBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent YbBr6 octahedra. All Cs–Br bond lengths are 4.06 Å. Yb2+ is bonded to six equivalent Br1- atoms to form YbBr6 octahedra that share corners with six equivalent YbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCdCl3 by Materials Project

CsCdCl3 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 CdCl6 octahedra. All Cs–Cl bond lengths are 3.77 Å. Cd2+ is bonded to six equivalent Cl1- atoms to form CdCl6 octahedra that share corners with six equivalent CdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–Cl bond lengths are 2.66 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCdBr3 by Materials Project

CsCdBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent CdBr6 octahedra. All Cs–Br bond lengths are 3.98 Å. Cd2+ is bonded to six equivalent Br1- atoms to form CdBr6 octahedra that share corners with six equivalent CdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–Br bond lengths are 2.81 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnTlCl3 by Materials Project

TlMnCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share corners with six equivalent MnCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–Cl bond lengths are 2.53 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with eight equivalent MnCl6 octahedra. All Tl–Cl bond lengths are 3.58 Å. Cl1- is bonded in a distorted linear geometry to two equivalent Mn2+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTmCl3 by Materials Project

CsTmCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent TmCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. Tm is bonded to six equivalent Cl atoms to form TmCl6 octahedra that share corners with six equivalent TmCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.66 Å. Cl is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAlO3 by Materials Project

DyAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy3+ is bonded to twelve equivalent O2- atoms to form DyO12 cuboctahedra that share corners with twelve equivalent DyO12 cuboctahedra, faces with six equivalent DyO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Dy–O bond lengths are 2.62 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent DyO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.86 Å. O2- is bonded in a distorted linear geometry to four equivalent Dy3+ and two equivalent Al3+ atoms.

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