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At least 1,135 records · Page 63
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DOE OSTI2020

Materials Data on Li3ClO by Materials Project

Li3OCl is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Li–O bond lengths are 1.95 Å. All Li–Cl bond lengths are 2.76 Å. O2- is bonded to six equivalent Li1+ atoms to form OLi6 octahedra that share corners with six equivalent OLi6 octahedra and faces with eight equivalent ClLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to twelve equivalent Li1+ atoms to form ClLi12 cuboctahedra that share corners with twelve equivalent ClLi12 cuboctahedra, faces with six equivalent ClLi12 cuboctahedra, and faces with eight equivalent OLi6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCdF3 by Materials Project

RbCdF3 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 CdF6 octahedra. All Rb–F bond lengths are 3.18 Å. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent CdF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–F bond lengths are 2.25 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCaF3 by Materials Project

CsCaF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent CaF6 octahedra. All Cs–F bond lengths are 3.24 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 CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.29 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScRu3C by Materials Project

ScRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Ru atoms to form ScRu12 cuboctahedra that share corners with twelve equivalent ScRu12 cuboctahedra, faces with six equivalent ScRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Sc–Ru bond lengths are 2.89 Å. Ru is bonded in a distorted linear geometry to four equivalent Sc and two equivalent C atoms. Both Ru–C bond lengths are 2.04 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent ScRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3AsN by Materials Project

Ca3AsN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Ca–As bond lengths are 3.37 Å. Both Ca–N bond lengths are 2.38 Å. As3- is bonded to twelve equivalent Ca2+ atoms to form AsCa12 cuboctahedra that share corners with twelve equivalent AsCa12 cuboctahedra, faces with six equivalent AsCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent AsCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SiO by Materials Project

Ba3SiO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to four equivalent Si4- and two equivalent O2- atoms. All Ba–Si bond lengths are 3.84 Å. Both Ba–O bond lengths are 2.71 Å. Si4- is bonded to twelve equivalent Ba2+ atoms to form SiBa12 cuboctahedra that share corners with twelve equivalent SiBa12 cuboctahedra, faces with six equivalent SiBa12 cuboctahedra, and faces with eight equivalent OBa6 octahedra. O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and faces with eight equivalent SiBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAlO3 by Materials Project

YbAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Yb–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 YbO12 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 Yb3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAlO3 by Materials Project

PrAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent O2- atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Pr–O bond lengths are 2.68 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 PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.90 Å. O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCdF3 by Materials Project

CsCdF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent CdF6 octahedra. All Cs–F bond lengths are 3.23 Å. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent CdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–F bond lengths are 2.28 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAuO3 by Materials Project

AuZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au is bonded to twelve equivalent O atoms to form distorted AuO12 cuboctahedra that share corners with twelve equivalent AuO12 cuboctahedra, faces with six equivalent AuO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All Au–O bond lengths are 2.78 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent AuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 1.97 Å. O is bonded in a linear geometry to four equivalent Au and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnBO3 by Materials Project

ZnBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn is bonded to twelve equivalent O atoms to form ZnO12 cuboctahedra that share corners with twelve equivalent ZnO12 cuboctahedra, faces with six equivalent ZnO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Zn–O bond lengths are 2.39 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent ZnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.69 Å. O is bonded in a distorted linear geometry to four equivalent Zn and two equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3GeO by Materials Project

Ca3GeO 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 Ge and two equivalent O atoms. All Ca–Ge bond lengths are 3.35 Å. Both Ca–O bond lengths are 2.37 Å. Ge is bonded to twelve equivalent Ca atoms to form GeCa12 cuboctahedra that share corners with twelve equivalent GeCa12 cuboctahedra, faces with six equivalent GeCa12 cuboctahedra, and faces with eight equivalent OCa6 octahedra. O is bonded to six equivalent Ca atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and faces with eight equivalent GeCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaBeO3 by Materials Project

BeTaO3 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 TaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.71 Å. Ta4+ is bonded to twelve equivalent O2- atoms to form TaO12 cuboctahedra that share corners with twelve equivalent TaO12 cuboctahedra, faces with six equivalent TaO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Ta–O bond lengths are 2.42 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmBeO3 by Materials Project

BeTmO3 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 TmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.77 Å. Tm is bonded to twelve equivalent O atoms to form TmO12 cuboctahedra that share corners with twelve equivalent TmO12 cuboctahedra, faces with six equivalent TmO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Tm–O bond lengths are 2.50 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnBO3 by Materials Project

BSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. 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 SnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.75 Å. Sn3+ is bonded to twelve equivalent O2- atoms to form SnO12 cuboctahedra that share corners with twelve equivalent SnO12 cuboctahedra, faces with six equivalent SnO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Sn–O bond lengths are 2.47 Å. O2- is bonded in a distorted linear geometry to two equivalent B3+ and four equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiBO3 by Materials Project

BOSiO2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent SiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.67 Å. Si is bonded to twelve equivalent O atoms to form SiO12 cuboctahedra that share corners with twelve equivalent SiO12 cuboctahedra, faces with six equivalent SiO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Si–O bond lengths are 2.36 Å. O is bonded in a distorted linear geometry to two equivalent B and four equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiBiO3 by Materials Project

SiBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.90 Å. Bi2+ 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 SiO6 octahedra. All Bi–O bond lengths are 2.69 Å. O2- is bonded in a distorted linear geometry to two equivalent Si4+ and four equivalent Bi2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScAsO3 by Materials Project

ScAsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc3+ is bonded to twelve equivalent O2- atoms to form ScO12 cuboctahedra that share corners with twelve equivalent ScO12 cuboctahedra, faces with six equivalent ScO12 cuboctahedra, and faces with eight equivalent AsO6 octahedra. All Sc–O bond lengths are 2.79 Å. As3+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent AsO6 octahedra and faces with eight equivalent ScO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sc3+ and two equivalent As3+ atoms.

36 MATERIALS SCIENCE↗