cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1712181
title: Materials Data on Ta5Nb5Si6 by Materials Project

description: Ta5Nb5Si6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 7-coordinate geometry to one Nb and six Si atoms. The Ta–Nb bond length is 2.91 Å. There are a spread of Ta–Si bond distances ranging from 2.66–2.94 Å. In the second Ta site, Ta is bonded in a 7-coordinate geometry to one Nb and six Si atoms. The Ta–Nb bond length is 2.91 Å. There are a spread of Ta–Si bond distances ranging from 2.66–2.94 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to three Nb and six Si atoms. There are one shorter (2.91 Å) and two longer (2.97 Å) Ta–Nb bond lengths. There are a spread of Ta–Si bond distances ranging from 2.67–2.94 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to two equivalent Ta and four Si atoms. Both Ta–Ta bond lengths are 2.55 Å. There are one shorter (2.66 Å) and three longer (2.67 Å) Ta–Si bond lengths. There are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to one Ta and six Si atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.94 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to one Ta and six Si atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.94 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.94 Å. In the fourth Nb site, Nb is bonded in a 7-coordinate geometry to one Ta and six Si atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.94 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Ta and six Si atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.94 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to three Ta, five Nb, and two equivalent Si atoms. Both Si–Si bond lengths are 2.55 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to four Ta and six Nb atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to five Ta and five Nb atoms. In the fourth Si site, Si is bonded in a 10-coordinate geometry to five Ta and five Nb atoms. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Ta and four Nb atoms.
DOI: 10.17188/1712182
title: Materials Data on Ba4Hf3S10 by Materials Project

description: Ba4Hf3S10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with eight equivalent BaS12 cuboctahedra, faces with five equivalent BaS12 cuboctahedra, and faces with eight HfS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.50–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.56 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with six HfS6 octahedra and faces with eight equivalent BaS12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.50 Å) and two longer (2.52 Å) Hf–S bond lengths. In the second Hf4+ site, Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with five HfS6 octahedra and faces with four equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Hf–S bond distances ranging from 2.49–2.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Hf4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Hf4+ atom. In the third S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1712183
title: Materials Data on Li2Ni2(SO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1712184
title: Materials Data on Mn4VN4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1712185
title: Materials Data on Li2Mn3FeO8 by Materials Project

description: Li2Mn3FeO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are three shorter (1.97 Å) and one longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six equivalent MnO6 octahedra. There are three shorter (2.06 Å) and three longer (2.12 Å) Li–O bond lengths. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.08 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There is three shorter (1.92 Å) and one longer (2.00 Å) Fe–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn+3.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn+3.67+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Mn+3.67+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OMn3Fe trigonal pyramids.
DOI: 10.17188/1712186
title: Materials Data on HoZr by Materials Project

description: HoZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to six equivalent Ho and six equivalent Zr atoms to form HoHo6Zr6 cuboctahedra that share corners with eighteen equivalent HoHo6Zr6 cuboctahedra, edges with six equivalent HoHo6Zr6 cuboctahedra, edges with twelve equivalent ZrHo6Zr6 cuboctahedra, faces with eight equivalent HoHo6Zr6 cuboctahedra, and faces with twelve equivalent ZrHo6Zr6 cuboctahedra. All Ho–Ho bond lengths are 3.41 Å. All Ho–Zr bond lengths are 3.32 Å. Zr is bonded to six equivalent Ho and six equivalent Zr atoms to form ZrHo6Zr6 cuboctahedra that share corners with eighteen equivalent ZrHo6Zr6 cuboctahedra, edges with six equivalent ZrHo6Zr6 cuboctahedra, edges with twelve equivalent HoHo6Zr6 cuboctahedra, faces with eight equivalent ZrHo6Zr6 cuboctahedra, and faces with twelve equivalent HoHo6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.41 Å.
DOI: 10.17188/1712187
title: Materials Data on SbO3 by Materials Project

description: SbO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Sb atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Sb atoms.
DOI: 10.17188/1712188
title: Materials Data on MgTiCo2 by Materials Project

description: MgTiCo2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Mg–Co bond lengths are 2.58 Å. Ti is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Ti–Co bond lengths are 2.58 Å. Co is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ti atoms.
DOI: 10.17188/1712189
title: Materials Data on Li(CoO2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1712190
title: Materials Data on Fe3(WN2)4 by Materials Project

description: Fe3(WN2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six N3- atoms to form distorted WN6 pentagonal pyramids that share corners with eight FeN6 octahedra, edges with six WN6 pentagonal pyramids, and faces with two FeN6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of W–N bond distances ranging from 2.06–2.12 Å. In the second W4+ site, W4+ is bonded to six N3- atoms to form distorted WN6 pentagonal pyramids that share corners with ten FeN6 octahedra, edges with six WN6 pentagonal pyramids, and a faceface with one FeN6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of W–N bond distances ranging from 2.06–2.18 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six N3- atoms to form FeN6 octahedra that share corners with twelve WN6 pentagonal pyramids, edges with two equivalent FeN6 octahedra, and faces with two equivalent WN6 pentagonal pyramids. There are two shorter (1.96 Å) and four longer (2.08 Å) Fe–N bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six N3- atoms to form FeN6 octahedra that share corners with twelve WN6 pentagonal pyramids, edges with six equivalent FeN6 octahedra, and faces with two WN6 pentagonal pyramids. There are a spread of Fe–N bond distances ranging from 2.07–2.37 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three W4+ and three equivalent Fe+2.67+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to three W4+ and three equivalent Fe+2.67+ atoms. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to three W4+ and one Fe+2.67+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to three W4+ and two equivalent Fe+2.67+ atoms.
DOI: 10.17188/1712193
title: Materials Data on Mg2ScCr3S8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1712194
title: Materials Data on Ti5Te8 by Materials Project

description: Ti5Te8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ti–Te bond distances ranging from 2.72–2.91 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–Te bond distances ranging from 2.76–2.91 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six Te2- atoms to form a mixture of face and corner-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are four shorter (2.79 Å) and two longer (2.82 Å) Ti–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti+3.20+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the third Te2- site, Te2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted edge and corner-sharing TeTi4 trigonal pyramids.
DOI: 10.17188/1712195
title: Materials Data on Li3Tb by Materials Project

description: Li3Tb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Tb atoms. There are two shorter (2.95 Å) and four longer (3.04 Å) Li–Li bond lengths. There are two shorter (3.28 Å) and two longer (3.30 Å) Li–Tb bond lengths. Tb is bonded to twelve equivalent Li atoms to form a mixture of face and corner-sharing TbLi12 cuboctahedra.
DOI: 10.17188/1712196
title: Materials Data on Ba2V3BiO11 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1712197
title: Materials Data on FeSO5 by Materials Project

description: FeSO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Fe–O bond distances ranging from 1.86–2.07 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.
DOI: 10.17188/1712198
title: Materials Data on Ba2NdDyTi2Cu2O11 by Materials Project

description: Ba2DyNdTi2Cu2O11 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent NdO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.17 Å. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Dy–O bond lengths are 2.43 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.66 Å) and four longer (2.77 Å) Nd–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.49 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1712199
title: Materials Data on KLa(SO4)2 by Materials Project

description: KLa(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.33 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.68 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one La3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one La3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one La3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one La3+, and one S6+ atom.
DOI: 10.17188/1712200
title: Materials Data on Fe(SiO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.5281/zenodo.4484786
title: Models of ACE2 orthologs interacting with SARS-CoV-2 Spike RBD (canonical variant)

description: Predicted models of various orthologs of ACE2 (309 species) bound to SARS-CoV-2 Spike RBD. Models created using MODELLER and refined using HADDOCK. Include minimal glycans present in template structure (PDB ID: 6m0j). Dataset created to accompany manuscript submission, corresponding author Dr. Barbara Han.
DOI: 10.17188/1712201
title: Materials Data on Li3NiN2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1712202
title: Materials Data on CaSeO4 by Materials Project

description: CaSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom.
DOI: 10.17188/1712203
title: Materials Data on CsRb2AlCl6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1712204
title: Materials Data on ZrNbCr4 by Materials Project

description: ZrNbCr4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Nb and twelve equivalent Cr atoms. All Zr–Nb bond lengths are 3.05 Å. All Zr–Cr bond lengths are 2.92 Å. Nb is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Cr atoms. All Nb–Cr bond lengths are 2.92 Å. Cr is bonded to three equivalent Zr, three equivalent Nb, and six equivalent Cr atoms to form a mixture of edge, corner, and face-sharing CrZr3Nb3Cr6 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Cr–Cr bond lengths.
DOI: 10.17188/1712205
title: Materials Data on Li4Fe5(NiO6)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1712206
title: Materials Data on Ba2CeBiO6 by Materials Project

description: Ba2CeBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.74–3.37 Å. Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. All Ce–O bond lengths are 2.24 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. All Bi–O bond lengths are 2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ce3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ce3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+, one Ce3+, and one Bi5+ atom.