cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674261
title: Materials Data on CaYIn2 by Materials Project

description: CaYIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaYIn2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent In atoms. Both Ca–In bond lengths are 3.15 Å. Y is bonded in a linear geometry to two equivalent In atoms. Both Y–In bond lengths are 3.03 Å. In is bonded in a linear geometry to one Ca and one Y atom.
DOI: 10.6084/m9.figshare.13671024.v1
title: Additional file 2 of Pan-cancer detection of driver genes at the single-patient resolution

description: Additional file 2: Table S1. Features of genes used in sysSVM2. Table S2. Cohorts and genes used in the study. Table S3. Application of sysSVM2 to TCGA samples. Table S4. Driver predictions in 7646 TCGA samples. Table S5. Gene set enrichment analysis of TCGA predictions. Table S6. sysSVM2 driver predictions in PCAWG osteosarcomas.
DOI: 10.17188/1674262
title: Materials Data on Rb3Cd(NO2)3 by Materials Project

description: Rb3Cd(NO2)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Rb3Cd(NO2)3 cluster. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.95 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.62–2.92 Å. In the third Rb1+ site, Rb1+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.66 Å) and one longer (2.76 Å) Rb–O bond lengths. Cd2+ is bonded in a single-bond geometry to one O2- atom. The Cd–O bond length is 2.04 Å. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and one N+2.33+ atom.
DOI: 10.17188/1674263
title: Materials Data on CaCr2O4 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: 10.17188/1674266
title: Materials Data on ZnFe2(CuO4)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: 10.17188/1674267
title: Materials Data on Te(AsO2)2 by Materials Project

description: Te(AsO2)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Te(AsO2)2 sheet oriented in the (1, -1, 0) direction. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.82 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.77 Å) and one longer (1.81 Å) As–O bond length. Te2- is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 2.09–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one Te2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one Te2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one Te2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one Te2- atom.
DOI: 10.17188/1674268
title: Materials Data on Mn3Pb8N9 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: 10.17188/1674269
title: Materials Data on Na10U8W5O44 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: 10.17188/1674270
title: Materials Data on CaMg by Materials Project

description: MgCa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to five Ca and seven Mg atoms to form distorted CaCa5Mg7 cuboctahedra that share corners with nine equivalent CaCa5Mg7 cuboctahedra, corners with nine equivalent MgCa8Mg4 cuboctahedra, edges with ten CaCa5Mg7 cuboctahedra, faces with three equivalent MgCa8Mg4 cuboctahedra, and faces with nine CaCa5Mg7 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.47–3.75 Å. There are a spread of Ca–Mg bond distances ranging from 3.49–3.67 Å. In the second Ca site, Ca is bonded to five Ca and seven Mg atoms to form distorted CaCa5Mg7 cuboctahedra that share corners with nine equivalent CaCa5Mg7 cuboctahedra, corners with nine equivalent MgCa8Mg4 cuboctahedra, edges with ten CaCa5Mg7 cuboctahedra, faces with three equivalent MgCa8Mg4 cuboctahedra, and faces with nine CaCa5Mg7 cuboctahedra. Both Ca–Ca bond lengths are 3.62 Å. There are a spread of Ca–Mg bond distances ranging from 3.49–3.67 Å. In the third Ca site, Ca is bonded to four Ca and eight Mg atoms to form distorted CaCa4Mg8 cuboctahedra that share edges with four equivalent MgCa8Mg4 cuboctahedra, edges with fourteen CaCa5Mg7 cuboctahedra, faces with four equivalent MgCa8Mg4 cuboctahedra, and faces with ten CaCa5Mg7 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.38–3.66 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Ca and four equivalent Mg atoms to form distorted MgCa8Mg4 cuboctahedra that share corners with eighteen CaCa5Mg7 cuboctahedra, edges with four equivalent CaCa4Mg8 cuboctahedra, edges with six equivalent MgCa8Mg4 cuboctahedra, faces with two equivalent MgCa8Mg4 cuboctahedra, and faces with ten CaCa5Mg7 cuboctahedra. All Mg–Mg bond lengths are 3.48 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Ca and two equivalent Mg atoms.
DOI: 10.17188/1674271
title: Materials Data on Ca2S2O9 by Materials Project

description: Ca2S2O9 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.70 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.65 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom.
DOI: 10.17188/1674272
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.09 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and eleven Si atoms. There are one shorter (3.10 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.69–3.17 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.12 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.05 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.55 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.60 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.57 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.61 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.45 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms.
DOI: 10.17188/1674275
title: Materials Data on Na3AsSO15 by Materials Project

description: Na3AsSO15 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.91 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.86 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–3.00 Å. As is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.66 Å) and one longer (1.67 Å) As–O bond length. S is bonded in a single-bond geometry to one O atom. The S–O bond length is 1.52 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.36 Å) and one longer (1.37 Å) O–O bond length. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a water-like geometry to one Na and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Na and one As atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one As atom. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one As atom.
DOI: 10.17188/1674276
title: Materials Data on Mn2Tl2(MoO4)3 by Materials Project

description: Mn2Tl2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.16 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.22 Å) Mn–O bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.96 Å) and three longer (3.43 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 3.10–3.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Mn2+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+, one Mn2+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+, one Mn2+, and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Mn2+, and one Tl1+ atom.
DOI: 10.17188/1674277
title: Materials Data on U3Fe2Ge7 by Materials Project

description: U3Fe2Ge7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to two equivalent Fe and twelve Ge atoms. Both U–Fe bond lengths are 3.10 Å. There are a spread of U–Ge bond distances ranging from 2.97–3.02 Å. In the second U site, U is bonded in a 10-coordinate geometry to four equivalent Fe and ten Ge atoms. All U–Fe bond lengths are 3.31 Å. There are a spread of U–Ge bond distances ranging from 3.09–3.23 Å. Fe is bonded in a 5-coordinate geometry to five U and five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.30–2.33 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted square co-planar geometry to four equivalent U atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent U, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four U and two equivalent Fe atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four U and two equivalent Fe atoms.
DOI: 10.17188/1674278
title: Materials Data on NdTa3O9 by Materials Project

description: NdTa3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.63–2.80 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ta–O bond distances ranging from 1.96–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Nd3+ and two Ta5+ atoms.
DOI: 10.17188/1674279
title: Materials Data on Mg16Al12Bi by Materials Project

description: Mg16Al12Bi is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, five Al, and one Bi atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.14 Å. The Mg–Bi bond length is 3.55 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Bi atom. All Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.32 Å. The Mg–Bi bond length is 3.10 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, twelve Al, and one Bi atom. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Al bond distances ranging from 3.19–3.28 Å. The Mg–Bi bond length is 3.21 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.05 Å. There are four shorter (3.11 Å) and two longer (3.13 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.25 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.19 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.74 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Bi atom. There are one shorter (2.78 Å) and one longer (2.82 Å) Al–Al bond lengths. The Al–Bi bond length is 3.18 Å. Bi is bonded in a 10-coordinate geometry to seven Mg and six equivalent Al atoms.
DOI: 10.17188/1674280
title: Materials Data on AlFe2BO5 by Materials Project

description: Fe2AlBO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–70°. There are a spread of Fe–O bond distances ranging from 2.02–2.22 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are two shorter (2.08 Å) and four longer (2.22 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent AlO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are two shorter (2.05 Å) and four longer (2.21 Å) Fe–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four FeO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–60°. There are a spread of Al–O bond distances ranging from 1.93–2.05 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe2+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded to two Fe2+ and two equivalent Al3+ atoms to form OAl2Fe2 tetrahedra that share corners with three equivalent OAl2Fe3 square pyramids, corners with three equivalent OAl2Fe2 tetrahedra, and an edgeedge with one OAl2Fe3 square pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to three Fe2+ and two equivalent Al3+ atoms to form OAl2Fe3 square pyramids that share corners with two equivalent OAl2Fe3 square pyramids, corners with three equivalent OAl2Fe2 tetrahedra, edges with three equivalent OAl2Fe3 square pyramids, and an edgeedge with one OAl2Fe2 tetrahedra.