cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1194133
title: Materials Data on YbNiO3 by Materials Project

description: YbNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.54 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Ni–O bond distances ranging from 1.90–1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Ni3+ atoms to form distorted corner-sharing OYb2Ni2 tetrahedra.
DOI: 10.17188/1194134
title: Materials Data on ZrS by Materials Project

description: SZr is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–S bond lengths are 2.62 Å. S2- is bonded to six equivalent Zr2+ atoms to form a mixture of corner and edge-sharing SZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194135
title: Materials Data on RbLiCrO4 by Materials Project

description: RbLiCrO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.19 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra. There is one shorter (1.96 Å) and three longer (1.97 Å) Li–O bond length. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. All Cr–O bond lengths are 1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one Cr6+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+, one Li1+, and one Cr6+ atom.
DOI: 10.17188/1194136
title: Materials Data on K2NiO2 by Materials Project

description: K2NiO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded to five equivalent O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are one shorter (2.72 Å) and four longer (2.82 Å) K–O bond lengths. Ni2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.72 Å. O2- is bonded to five equivalent K1+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OK5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–14°.
DOI: 10.17188/1194137
title: Materials Data on NdVO3 by Materials Project

description: NdVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Nd–O bond lengths are 2.77 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 NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent V3+ atoms.
DOI: 10.17188/1194138
title: Materials Data on FeSO4 by Materials Project

description: FeSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.33 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S6+ atom.
DOI: 10.17188/1194139
title: Materials Data on TiFe2O5 by Materials Project

description: Fe2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent FeO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Fe3+ atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with four OTi2Fe2 trigonal pyramids and edges with four equivalent OTiFe3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ti4+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1194140
title: Materials Data on Er2Mn2O7 by Materials Project

description: Er2Mn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share edges with six equivalent ErO8 hexagonal bipyramids and edges with six equivalent MnO6 octahedra. There are two shorter (2.16 Å) and six longer (2.44 Å) Er–O bond lengths. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six equivalent ErO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. All Mn–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded to four equivalent Er3+ atoms to form corner-sharing OEr4 tetrahedra.
DOI: 10.17188/1194141
title: Materials Data on SmCrO3 by Materials Project

description: SmCrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve equivalent O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent SmO12 cuboctahedra, faces with six equivalent SmO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. All Sm–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 SmO12 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 Sm3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1194142
title: Materials Data on Ba2SmMoO6 by Materials Project

description: Ba2SmMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent SmO6 octahedra, and faces with four equivalent MoO6 octahedra. There are four shorter (3.04 Å) and eight longer (3.05 Å) Ba–O bond lengths. Sm2+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–O bond lengths are 2.30 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent SmO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.03 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm2+, and one Mo6+ atom.
DOI: 10.17188/1194143
title: Materials Data on Sr4Al6WO16 by Materials Project

description: Sr4WAl6O16 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form SrO7 hexagonal pyramids that share corners with six equivalent SrO7 hexagonal pyramids, a cornercorner with one WO4 tetrahedra, and edges with six equivalent AlO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.40–2.73 Å. W6+ is bonded to four equivalent O2- atoms to form WO4 tetrahedra that share corners with four equivalent SrO7 hexagonal pyramids. All W–O bond lengths are 1.81 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent SrO7 hexagonal pyramids. All Al–O bond lengths are 1.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Sr2+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1194144
title: Materials Data on HoFe2 by Materials Project

description: HoFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Ho–Fe bond lengths are 3.00 Å. Fe is bonded to six equivalent Ho and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeHo6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.56 Å.
DOI: 10.17188/1194145
title: Materials Data on Li2WO4 by Materials Project

description: Li2WO4 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.76 Å. W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one W6+ atom to form a mixture of edge and corner-sharing OLi3W trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Li1+ and two equivalent W6+ atoms.
DOI: 10.17188/1194146
title: Materials Data on Na3MnPCO7 by Materials Project

description: Na3MnCO3PO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.37 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Mn2+, and one C4+ atom.
DOI: 10.17188/1194147
title: Materials Data on Cr2CdO4 by Materials Project

description: CdCr2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CdO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.04 Å. Cd2+ is bonded to four equivalent O2- atoms to form CdO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Cd–O bond lengths are 2.18 Å. O2- is bonded to three equivalent Cr3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing OCr3Cd tetrahedra.
DOI: 10.5517/ccdc.csd.cc26grhy
title: CCDC 2039970: Experimental Crystal Structure Determination

description: Related Article: Le Lv, Siqi Wang, Wei Liu|2021|Inorg.Chim.Acta|518|120241|doi:10.1016/j.ica.2020.120241
DOI: 10.17188/1194148
title: Materials Data on Co3(PO4)2 by Materials Project

description: Co3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 2.00–2.26 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and edges with two equivalent CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 2.05–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CoO5 trigonal bipyramids, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Co2+ and one P5+ atom.
DOI: 10.5517/ccdc.csd.cc26grjz
title: CCDC 2039971: Experimental Crystal Structure Determination

description: Related Article: Le Lv, Siqi Wang, Wei Liu|2021|Inorg.Chim.Acta|518|120241|doi:10.1016/j.ica.2020.120241
DOI: 10.5517/ccdc.csd.cc26grk0
title: CCDC 2039972: Experimental Crystal Structure Determination

description: Related Article: Le Lv, Siqi Wang, Wei Liu|2021|Inorg.Chim.Acta|518|120241|doi:10.1016/j.ica.2020.120241
DOI: 10.17188/1194149
title: Materials Data on DyNiO3 by Materials Project

description: DyNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.61 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are four shorter (1.95 Å) and two longer (2.05 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ni3+ atoms to form distorted corner-sharing ODy2Ni2 trigonal pyramids.
DOI: 10.17188/1194150
title: Materials Data on Sr2FeWO6 by Materials Project

description: Sr2FeWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.07 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Fe–O bond distances ranging from 2.13–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one W6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one W6+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+, one W6+, and one Fe2+ atom.
DOI: 10.17188/1194151
title: Materials Data on BaMnO3 by Materials Project

description: BaMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.95 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form face-sharing MnO6 octahedra. There is three shorter (1.93 Å) and three longer (1.95 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form face-sharing MnO6 octahedra. There is three shorter (1.93 Å) and three longer (1.95 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1194152
title: Materials Data on NdCrO3 by Materials Project

description: NdCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Cr3+ atoms to form distorted corner-sharing ONd2Cr2 tetrahedra.
DOI: 10.17188/1194153
title: Materials Data on Dy4Sb3 by Materials Project

description: Dy4Sb3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to six equivalent Sb atoms. There are three shorter (3.08 Å) and three longer (3.30 Å) Dy–Sb bond lengths. Sb is bonded to eight equivalent Dy atoms to form a mixture of distorted edge, corner, and face-sharing SbDy8 hexagonal bipyramids.
DOI: 10.17188/1194154
title: Materials Data on TiFeO3 by Materials Project

description: FeTiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are three shorter (1.86 Å) and three longer (2.19 Å) Ti–O bond lengths. Fe2+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (2.12 Å) and three longer (2.20 Å) Fe–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1194155
title: Materials Data on BaCrO3 by Materials Project

description: BaCrO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are six shorter (2.88 Å) and six longer (2.89 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent CrO6 octahedra, faces with eight BaO12 cuboctahedra, and faces with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are six shorter (2.88 Å) and six longer (3.01 Å) Ba–O bond lengths. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.96 Å) and three longer (1.97 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cr4+ atoms.