cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752173
title: Materials Data on Yb3Ge13Pt4 by Materials Project

description: Yb3Pt4Ge13 crystallizes in the tetragonal P4_2cm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Pt and twelve Ge atoms. All Yb–Pt bond lengths are 3.24 Å. There are a spread of Yb–Ge bond distances ranging from 3.25–3.30 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Pt and twelve Ge atoms. All Yb–Pt bond lengths are 3.22 Å. There are a spread of Yb–Ge bond distances ranging from 3.01–3.45 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Yb–Pt bond distances ranging from 3.16–3.26 Å. There are a spread of Yb–Ge bond distances ranging from 3.04–3.52 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Yb and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.58 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Yb and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.50–2.61 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Yb, two Pt, and two Ge atoms. There are one shorter (2.62 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two equivalent Pt, and two equivalent Ge atoms. There are one shorter (2.81 Å) and one longer (2.87 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two equivalent Pt, and two Ge atoms. There are one shorter (2.69 Å) and one longer (2.80 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.53–2.82 Å. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Yb, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.73 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, two equivalent Pt, and two Ge atoms. The Ge–Ge bond length is 2.68 Å. In the seventh Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two equivalent Pt, and two Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two equivalent Pt, and one Ge atom. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two equivalent Pt, and two Ge atoms.
DOI: 10.17188/1752175
title: Materials Data on RbMnO4 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: 10.17188/1752176
title: Materials Data on K2LuSbO7 by Materials Project

description: K2LuSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of K–O bond distances ranging from 2.62–3.08 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent LuO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.74 Å) and four longer (3.14 Å) K–O bond lengths. Lu is bonded to six O atoms to form LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–49°. There are two shorter (2.18 Å) and four longer (2.21 Å) Lu–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent LuO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–O bond distances ranging from 1.97–2.01 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Lu, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Lu, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Lu atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Lu atoms.
DOI: 10.17188/1752177
title: Materials Data on Li3Mn2P2O8F3 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: 10.17188/1752178
title: Materials Data on Mg5(Si4O15)2 by Materials Project

description: Mg5(Si2O7)4O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four water molecules and one Mg5(Si2O7)4 framework. In the Mg5(Si2O7)4 framework, there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.18 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.13 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Si atom. In the second O site, O is bonded in a single-bond geometry to one Mg and one O atom. The O–O bond length is 2.08 Å. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent O atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.
DOI: 10.17188/1752180
title: Materials Data on CuSO7 by Materials Project

description: CuSO7 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CuSO7 sheets oriented in the (0, 1, 0) direction. Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.74–2.50 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one S atom.
DOI: 10.17188/1752181
title: Materials Data on Ga3Tc by Materials Project

description: TcGa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tc is bonded to twelve Ga atoms to form TcGa12 cuboctahedra that share corners with four equivalent TcGa12 cuboctahedra, corners with eight equivalent GaGa8Tc4 cuboctahedra, edges with eight equivalent TcGa12 cuboctahedra, edges with sixteen equivalent GaGa8Tc4 cuboctahedra, faces with four equivalent TcGa12 cuboctahedra, and faces with fourteen GaGa8Tc4 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.80 Å) Tc–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Tc and eight Ga atoms to form GaGa8Tc4 cuboctahedra that share corners with twelve equivalent GaGa8Tc4 cuboctahedra, edges with eight equivalent TcGa12 cuboctahedra, edges with sixteen GaGa8Tc4 cuboctahedra, faces with four equivalent TcGa12 cuboctahedra, and faces with fourteen GaGa8Tc4 cuboctahedra. There are four shorter (2.72 Å) and four longer (2.80 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Tc and eight equivalent Ga atoms to form GaGa8Tc4 cuboctahedra that share corners with four equivalent GaGa8Tc4 cuboctahedra, corners with eight equivalent TcGa12 cuboctahedra, edges with twenty-four GaGa8Tc4 cuboctahedra, faces with six equivalent TcGa12 cuboctahedra, and faces with twelve GaGa8Tc4 cuboctahedra.
DOI: 10.17188/1752182
title: Materials Data on GdThRu2 by Materials Project

description: ThGdRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Th–Ru bond lengths are 3.02 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Gd–Ru bond lengths are 3.02 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Gd atoms.
DOI: 10.17188/1752183
title: Materials Data on BaSm(CoO3)2 by Materials Project

description: BaSm(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.72 Å) and eight longer (2.95 Å) Ba–O bond lengths. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are eight shorter (2.59 Å) and four longer (2.72 Å) Sm–O bond lengths. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Co–O bond distances ranging from 1.94–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.50+ atoms to form a mixture of edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sm3+ and two equivalent Co+3.50+ atoms.
DOI: 10.17188/1752184
title: Materials Data on GaAg3 by Materials Project

description: Ag3Ga is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag is bonded to eight equivalent Ag and four equivalent Ga atoms to form AgGa4Ag8 cuboctahedra that share corners with four equivalent GaAg12 cuboctahedra, corners with fourteen equivalent AgGa4Ag8 cuboctahedra, edges with six equivalent GaAg12 cuboctahedra, edges with twelve equivalent AgGa4Ag8 cuboctahedra, faces with four equivalent GaAg12 cuboctahedra, and faces with sixteen equivalent AgGa4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.91–2.96 Å. There are two shorter (2.92 Å) and two longer (2.95 Å) Ag–Ga bond lengths. Ga is bonded to twelve equivalent Ag atoms to form GaAg12 cuboctahedra that share corners with six equivalent GaAg12 cuboctahedra, corners with twelve equivalent AgGa4Ag8 cuboctahedra, edges with eighteen equivalent AgGa4Ag8 cuboctahedra, faces with eight equivalent GaAg12 cuboctahedra, and faces with twelve equivalent AgGa4Ag8 cuboctahedra.
DOI: 10.17188/1752185
title: Materials Data on MgAlVS4 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: 10.17188/1752186
title: Materials Data on Eu2TlZn by Materials Project

description: Eu2ZnTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms. All Eu–Zn bond lengths are 3.36 Å. All Eu–Tl bond lengths are 3.36 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1752188
title: Materials Data on P2H19C6I7N 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: 10.17188/1752189
title: Materials Data on Li2V3CoO8 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: 10.17188/1752190
title: Materials Data on Nd2HfS5 by Materials Project

description: Nd2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.05 Å. Hf4+ is bonded to seven S2- atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.54–2.71 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Nd3+ and two equivalent Hf4+ atoms to form distorted SNd2Hf2 trigonal pyramids that share corners with four equivalent SNd4Hf square pyramids, corners with four SNd4Hf trigonal bipyramids, corners with six equivalent SNd2Hf2 trigonal pyramids, an edgeedge with one SNd4Hf square pyramid, edges with four SNd4Hf trigonal bipyramids, and an edgeedge with one SNd2Hf2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Nd3+ and one Hf4+ atom to form distorted SNd4Hf trigonal bipyramids that share corners with five equivalent SNd4Hf square pyramids, corners with five SNd4Hf trigonal bipyramids, corners with four equivalent SNd2Hf2 trigonal pyramids, edges with two equivalent SNd4Hf square pyramids, edges with four equivalent SNd4Hf trigonal bipyramids, and edges with four equivalent SNd2Hf2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Nd3+ and one Hf4+ atom to form distorted SNd4Hf square pyramids that share corners with nine SNd4Hf trigonal bipyramids, corners with eight equivalent SNd2Hf2 trigonal pyramids, edges with two equivalent SNd4Hf square pyramids, edges with three SNd4Hf trigonal bipyramids, edges with two equivalent SNd2Hf2 trigonal pyramids, and a faceface with one SNd4Hf trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Nd3+ and one Hf4+ atom to form distorted SNd4Hf trigonal bipyramids that share corners with four equivalent SNd4Hf square pyramids, corners with five SNd4Hf trigonal bipyramids, corners with four equivalent SNd2Hf2 trigonal pyramids, an edgeedge with one SNd4Hf square pyramid, edges with four equivalent SNd4Hf trigonal bipyramids, edges with four equivalent SNd2Hf2 trigonal pyramids, and a faceface with one SNd4Hf square pyramid.
DOI: 10.17188/1752191
title: Materials Data on Y2BePb by Materials Project

description: BeY2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeY2Pb ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Y atoms. Both Be–Y bond lengths are 2.81 Å. Y is bonded in a linear geometry to one Be and one Pb atom. The Y–Pb bond length is 2.88 Å. Pb is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1752192
title: Materials Data on Ti4(Fe2O5)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: 10.17188/1752193
title: Materials Data on Si2TcRh by Materials Project

description: TcRhSi2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TcRhSi2 ribbons oriented in the (1, 0, 0) direction. Tc3- is bonded in a linear geometry to two equivalent Si atoms. Both Tc–Si bond lengths are 2.28 Å. Rh3+ is bonded in a linear geometry to two equivalent Si atoms. Both Rh–Si bond lengths are 2.23 Å. Si is bonded in a distorted linear geometry to one Tc3- and one Rh3+ atom.
DOI: 10.17188/1752195
title: Materials Data on FeN2F5 by Materials Project

description: FeF5N2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight ammonia molecules and two FeF5 ribbons oriented in the (0, 1, 0) direction. In each FeF5 ribbon, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Fe–F bond distances ranging from 1.81–1.97 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom.
DOI: 10.17188/1752196
title: Materials Data on Fe3(OF4)2 by Materials Project

description: Fe3(OF4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent O and four equivalent F atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 34°. Both Fe–O bond lengths are 1.97 Å. All Fe–F bond lengths are 1.98 Å. In the second Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. All Fe–F bond lengths are 1.96 Å. O is bonded in a single-bond geometry to one Fe atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two Fe atoms.
DOI: 10.17188/1752197
title: Materials Data on AlNi2BO5 by Materials Project

description: Ni2AlBO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are two shorter (2.04 Å) and four longer (2.11 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent AlO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Ni–O bond distances ranging from 1.99–2.12 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent AlO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.03 Å) and four longer (2.10 Å) Ni–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four NiO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–61°. There are a spread of Al–O bond distances ranging from 1.89–2.02 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ni2+ and two equivalent Al3+ atoms to form distorted OAl2Ni2 tetrahedra that share corners with three equivalent OAl2Ni3 square pyramids, corners with three equivalent OAl2Ni2 tetrahedra, and an edgeedge with one OAl2Ni3 square pyramid. In the second O2- site, O2- is bonded to three Ni2+ and two equivalent Al3+ atoms to form OAl2Ni3 square pyramids that share corners with two equivalent OAl2Ni3 square pyramids, corners with three equivalent OAl2Ni2 tetrahedra, edges with three equivalent OAl2Ni3 square pyramids, and an edgeedge with one OAl2Ni2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni2+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni2+, one Al3+, and one B3+ atom.