cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738446
title: Materials Data on ErB4Ru by Materials Project

description: ErRuB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.62–2.76 Å. Ru3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ru–B bond distances ranging from 2.25–2.40 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Ru3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.78–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Ru3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Er3+, four equivalent Ru3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.75 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Ru3+, and three B+1.50- atoms.
DOI: 10.17188/1738447
title: Materials Data on Li2MnO2F 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: 10.17188/1738448
title: Materials Data on Ce2UO6 by Materials Project

description: Ce2UO6 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.17 Å) and six longer (2.33 Å) U–O bond lengths. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three equivalent Ce3+ atoms to form OCe3U tetrahedra that share corners with sixteen OCe3U tetrahedra and edges with six OCeU3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent U6+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1738449
title: Materials Data on Ba3(InN2)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: 10.17188/1738450
title: Materials Data on Na2CoO3 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: 10.17188/1738451
title: Materials Data on Na2PdSe2 by Materials Project

description: Na2PdSe2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted corner-sharing NaSe5 trigonal bipyramids. There are a spread of Na–Se bond distances ranging from 2.96–3.09 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.01–3.33 Å. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.51 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent Pd2+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1738452
title: Materials Data on Tb8Ga3Co by Materials Project

description: Tb8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to one Co and four equivalent Ga atoms to form distorted TbGa4Co trigonal pyramids that share corners with two equivalent TbGa6 octahedra, corners with three equivalent TbGa3Co tetrahedra, corners with six equivalent TbGa4Co trigonal pyramids, an edgeedge with one TbGa3Co tetrahedra, edges with four equivalent TbGa4Co trigonal pyramids, and faces with two equivalent TbGa6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. The Tb–Co bond length is 2.85 Å. There are a spread of Tb–Ga bond distances ranging from 2.96–3.82 Å. In the second Tb site, Tb is bonded to one Co and three equivalent Ga atoms to form distorted TbGa3Co tetrahedra that share corners with six equivalent TbGa6 octahedra, corners with nine equivalent TbGa4Co trigonal pyramids, and edges with three equivalent TbGa4Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–47°. The Tb–Co bond length is 2.66 Å. All Tb–Ga bond lengths are 3.11 Å. In the third Tb site, Tb is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Tb–Co bond length is 2.80 Å. There are two shorter (3.19 Å) and two longer (3.73 Å) Tb–Ga bond lengths. In the fourth Tb site, Tb is bonded to six equivalent Ga atoms to form distorted TbGa6 octahedra that share corners with six equivalent TbGa3Co tetrahedra, corners with six equivalent TbGa4Co trigonal pyramids, faces with two equivalent TbGa6 octahedra, and faces with six equivalent TbGa4Co trigonal pyramids. There are three shorter (3.27 Å) and three longer (3.41 Å) Tb–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Tb atoms. Ga is bonded in a 11-coordinate geometry to eleven Tb atoms.
DOI: 10.17188/1738453
title: Materials Data on Ta12Al4CoC 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: 10.17188/1738454
title: Materials Data on Si 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: 10.17188/1738455
title: Materials Data on Te by Materials Project

description: Te is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Te sites. In the first Te site, Te is bonded to six Te atoms to form a mixture of distorted edge and corner-sharing TeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Te–Te bond distances ranging from 3.06–3.46 Å. In the second Te site, Te is bonded to six Te atoms to form a mixture of distorted edge and corner-sharing TeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both Te–Te bond lengths are 3.13 Å.
DOI: 10.17188/1738457
title: Materials Data on Sr3Ni by Materials Project

description: Sr3Ni is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Sr–Ni bond lengths are 3.71 Å. Ni is bonded to twelve equivalent Sr atoms to form a mixture of face and corner-sharing NiSr12 cuboctahedra.
DOI: 10.17188/1738458
title: Materials Data on BaMn9V6(HO13)2 by Materials Project

description: BaV6Mn9(HO13)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent MnO6 octahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are six shorter (2.91 Å) and six longer (3.23 Å) Ba–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight MnO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. There are three 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 VO4 tetrahedra, edges with three equivalent MnO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.17 Å) and three longer (2.18 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.19 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five equivalent VO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.50 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Mn2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three Mn2+ atoms.
DOI: 10.17188/1738459
title: Materials Data on LiCoPO4 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: 10.17188/1738460
title: Materials Data on VNi2N3 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: 10.17188/1738461
title: Materials Data on TbGe3Rh5 by Materials Project

description: TbRh5Ge3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Tb–Rh bond distances ranging from 3.14–3.21 Å. There are a spread of Tb–Ge bond distances ranging from 3.11–3.14 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Tb–Rh bond distances ranging from 3.06–3.28 Å. There are a spread of Tb–Ge bond distances ranging from 3.07–3.23 Å. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.47–2.60 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.44–2.54 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.55 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.59 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.43–2.53 Å. In the sixth Rh site, Rh is bonded in a 2-coordinate geometry to two equivalent Tb, six Rh, and two Ge atoms. There are a spread of Rh–Rh bond distances ranging from 2.76–2.85 Å. Both Rh–Ge bond lengths are 2.46 Å. In the seventh Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.44–2.54 Å. In the eighth Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Rh and four Ge atoms. All Rh–Ge bond lengths are 2.61 Å. In the ninth Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are one shorter (2.44 Å) and two longer (2.60 Å) Rh–Ge bond lengths. In the tenth Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Tb and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.47–2.56 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb and seven Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb and seven Rh atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb and seven Rh atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Tb and six Rh atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Tb and six Rh atoms. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb and six Rh atoms.
DOI: 10.17188/1738462
title: Materials Data on Zn2O3F by Materials Project

description: Zn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O and two equivalent F atoms to form ZnO4F2 octahedra that share corners with four equivalent ZnO5F octahedra and edges with four ZnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zn–O bond distances ranging from 1.94–2.05 Å. Both Zn–F bond lengths are 2.11 Å. In the second Zn site, Zn is bonded to five O and one F atom to form a mixture of corner and edge-sharing ZnO5F octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zn–O bond distances ranging from 1.99–2.08 Å. The Zn–F bond length is 2.07 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the third O site, O is bonded in a trigonal planar geometry to three Zn atoms. F is bonded in a distorted trigonal planar geometry to three Zn atoms.
DOI: 10.17188/1738463
title: Materials Data on DyCr2O2 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: 10.17188/1738464
title: Materials Data on Ge6Bi3N11 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: 10.17188/1738465
title: Materials Data on Ba2DyUO6 by Materials Project

description: Ba2UDyO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent DyO6 octahedra. All Ba–O bond lengths are 3.11 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent DyO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.15 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.25 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U5+, and one Dy3+ atom.
DOI: 10.17188/1738466
title: Materials Data on Cs12Sn2As6O by Materials Project

description: Cs12Sn2As6O crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to two equivalent Cs1+, four equivalent As3-, and one O2- atom. Both Cs–Cs bond lengths are 4.11 Å. There are a spread of Cs–As bond distances ranging from 3.68–4.13 Å. The Cs–O bond length is 2.98 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four Cs1+ and six equivalent As3- atoms. There are one shorter (3.74 Å) and one longer (3.76 Å) Cs–Cs bond lengths. There are two shorter (4.08 Å) and four longer (4.09 Å) Cs–As bond lengths. Sn4+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Sn–As bond lengths are 2.59 Å. As3- is bonded in a 1-coordinate geometry to ten Cs1+ and one Sn4+ atom. O2- is bonded in an octahedral geometry to six equivalent Cs1+ atoms.
DOI: 10.17188/1738467
title: Materials Data on Sm3Bi4Au3 by Materials Project

description: Sm3Au3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Au and eight equivalent Bi atoms. All Sm–Au bond lengths are 3.14 Å. There are four shorter (3.50 Å) and four longer (3.62 Å) Sm–Bi bond lengths. Au is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Bi atoms. All Au–Bi bond lengths are 2.90 Å. Bi is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Au atoms.
DOI: 10.17188/1738468
title: Materials Data on Ca3Y2(SiO4)3 by Materials Project

description: Ca3Y2Si3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.60 Å) Ca–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Y–O bond lengths are 2.25 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Si–O bond lengths are 1.67 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Y3+, and one Si4+ atom.
DOI: 10.17188/1738469
title: Materials Data on MoRuN3 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: 10.17188/1738471
title: Materials Data on Nd2CuSi3Rh2 by Materials Project

description: Nd2Rh2CuSi3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd+2.50+ sites. In the first Nd+2.50+ site, Nd+2.50+ is bonded to eight Si4- atoms to form NdSi8 hexagonal bipyramids that share corners with four equivalent NdSi6 pentagonal pyramids, corners with eight RhSi4 tetrahedra, edges with four equivalent NdSi8 hexagonal bipyramids, edges with two equivalent NdSi6 pentagonal pyramids, edges with four RhSi4 tetrahedra, and faces with four equivalent NdSi8 hexagonal bipyramids. There are four shorter (3.14 Å) and four longer (3.17 Å) Nd–Si bond lengths. In the second Nd+2.50+ site, Nd+2.50+ is bonded to six Si4- atoms to form distorted NdSi6 pentagonal pyramids that share corners with four equivalent NdSi8 hexagonal bipyramids, corners with four equivalent NdSi6 pentagonal pyramids, corners with eight RhSi4 tetrahedra, edges with two equivalent NdSi8 hexagonal bipyramids, edges with two equivalent NdSi6 pentagonal pyramids, edges with four RhSi4 tetrahedra, and faces with two equivalent NdSi6 pentagonal pyramids. There are two shorter (3.12 Å) and four longer (3.17 Å) Nd–Si bond lengths. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to four Si4- atoms to form RhSi4 tetrahedra that share corners with four equivalent NdSi8 hexagonal bipyramids, corners with four equivalent NdSi6 pentagonal pyramids, corners with four equivalent RhSi4 tetrahedra, edges with two equivalent NdSi8 hexagonal bipyramids, edges with two equivalent NdSi6 pentagonal pyramids, and edges with four equivalent RhSi4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.43 Å) Rh–Si bond lengths. In the second Rh3+ site, Rh3+ is bonded to four Si4- atoms to form RhSi4 tetrahedra that share corners with four equivalent NdSi8 hexagonal bipyramids, corners with four equivalent NdSi6 pentagonal pyramids, corners with four equivalent RhSi4 tetrahedra, edges with two equivalent NdSi8 hexagonal bipyramids, edges with two equivalent NdSi6 pentagonal pyramids, and edges with four equivalent RhSi4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.43 Å) Rh–Si bond lengths. Cu1+ is bonded in a trigonal planar geometry to three Si4- atoms. There are two shorter (2.36 Å) and one longer (2.42 Å) Cu–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nd+2.50+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd+2.50+, four Rh3+, and one Cu1+ atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd+2.50+, four Rh3+, and one Si4- atom.
DOI: 10.17188/1738472
title: Materials Data on Ni(CO)4 by Materials Project

description: Ni(CO)4 is Cubic alpha N2 structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Ni(CO)4 clusters. Ni2+ is bonded in a distorted tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Ni–C bond length. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.