cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689260
title: Materials Data on Ba3(GeN2)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: 10.17188/1689261
title: Materials Data on Li5Fe3(SbO5)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: 10.17188/1689262
title: Materials Data on KFe3H6(SO7)2 by Materials Project

description: KFe3H6(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are six shorter (2.91 Å) and six longer (3.03 Å) K–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.02 Å) and two longer (2.08 Å) Fe–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Fe3+, and one H1+ atom.
DOI: 10.17188/1689263
title: Materials Data on Li2VCr(P2O7)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: 10.17188/1689264
title: Materials Data on Na3Eu2(GeSe3)2 by Materials Project

description: Na3Eu2(GeSe3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with four equivalent EuSe6 octahedra, edges with four equivalent EuSe6 octahedra, and edges with six NaSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Na–Se bond distances ranging from 3.08–3.17 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with four equivalent EuSe6 octahedra, edges with four equivalent EuSe6 octahedra, and edges with six equivalent NaSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (3.12 Å) and two longer (3.13 Å) Na–Se bond lengths. Eu+2.50+ is bonded to six Se2- atoms to form EuSe6 octahedra that share corners with six NaSe6 octahedra, edges with three equivalent EuSe6 octahedra, and edges with six NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (3.12 Å) and four longer (3.13 Å) Eu–Se bond lengths. Ge2+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.52 Å) and two longer (2.53 Å) Ge–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Na1+, two equivalent Eu+2.50+, and one Ge2+ atom to form a mixture of edge and corner-sharing SeNa3Eu2Ge octahedra. The corner-sharing octahedra tilt angles range from 0–87°. In the second Se2- site, Se2- is bonded to three Na1+, two equivalent Eu+2.50+, and one Ge2+ atom to form a mixture of edge and corner-sharing SeNa3Eu2Ge octahedra. The corner-sharing octahedra tilt angles range from 0–87°.
DOI: 10.17188/1689266
title: Materials Data on Pb3Se2(IO3)2 by Materials Project

description: Pb3(SeO3)2I2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 6-coordinate geometry to six O2- and two equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.84 Å. Both Pb–I bond lengths are 3.40 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 5-coordinate geometry to five O2- and three equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.82 Å. There are a spread of Pb–I bond distances ranging from 3.28–3.59 Å. Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+3.33+, one Se2+, and two equivalent I1- atoms. There are one shorter (3.42 Å) and one longer (3.77 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.33+ and one Se2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.33+ and one Se2+ atom. I1- is bonded in a 6-coordinate geometry to four Pb+3.33+ and two equivalent O2- atoms.
DOI: 10.17188/1689267
title: Materials Data on ScF3 by Materials Project

description: ScF3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sc3+ is bonded to six F1- atoms to form distorted corner-sharing ScF6 pentagonal pyramids. There are a spread of Sc–F bond distances ranging from 1.97–2.09 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms.
DOI: 10.17188/1689268
title: Materials Data on Pm2RuPt by Materials Project

description: Pm2RuPt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Pt atoms. All Pm–Ru bond lengths are 3.07 Å. All Pm–Pt bond lengths are 3.07 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Pt is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1689269
title: Materials Data on Cr3Sb(PO4)6 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: 10.17188/1689271
title: Materials Data on BaSnF4 by Materials Project

description: BaSnF4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are six shorter (2.68 Å) and two longer (2.72 Å) Ba–F bond lengths. Sn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are two shorter (2.51 Å) and six longer (2.61 Å) Sn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Ba2+ and one Sn2+ atom to form a mixture of edge and corner-sharing FBa3Sn tetrahedra. In the second F1- site, F1- is bonded to one Ba2+ and three equivalent Sn2+ atoms to form a mixture of edge and corner-sharing FBaSn3 tetrahedra.
DOI: 10.17188/1689272
title: Materials Data on Li3Lu by Materials Project

description: Li3Lu 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 Lu atoms. There are two shorter (2.95 Å) and four longer (3.02 Å) Li–Li bond lengths. All Li–Lu bond lengths are 3.21 Å. Lu is bonded to twelve equivalent Li atoms to form a mixture of face and corner-sharing LuLi12 cuboctahedra.
DOI: 10.17188/1689273
title: Materials Data on Li4Cr3FeO8 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: 10.17188/1689274
title: Materials Data on VCo2BO5 by Materials Project

description: VCo2BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four CoO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.05 Å) and four longer (2.16 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Co–O bond distances ranging from 1.99–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.10 Å) and four longer (2.13 Å) Co–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V3+, two equivalent Co2+, and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent V3+ and two Co2+ atoms to form OV2Co2 tetrahedra that share corners with three equivalent OV2Co3 square pyramids, corners with three equivalent OV2Co2 tetrahedra, and an edgeedge with one OV2Co3 square pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the fourth O2- site, O2- is bonded to two equivalent V3+ and three Co2+ atoms to form OV2Co3 square pyramids that share corners with two equivalent OV2Co3 square pyramids, corners with three equivalent OV2Co2 tetrahedra, edges with three equivalent OV2Co3 square pyramids, and an edgeedge with one OV2Co2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V3+, two equivalent Co2+, and one B3+ atom.
DOI: 10.17188/1689275
title: Materials Data on Li2Fe2(SiO3)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: 10.17188/1689276
title: Materials Data on O2 by Materials Project

description: O2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one O2 sheet oriented in the (0, 0, 1) direction. O is bonded in a square co-planar geometry to four equivalent O atoms. All O–O bond lengths are 1.78 Å.
DOI: 10.17188/1689277
title: Materials Data on Cs3SbS4 by Materials Project

description: Cs3SbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.78 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.84 Å. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.37 Å) and one longer (2.38 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cs1+ and one Sb5+ atom to form edge-sharing SCs5Sb octahedra. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one Sb5+ atom.
DOI: 10.17188/1689278
title: Materials Data on Hf4Co by Materials Project

description: Hf4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Hf4Co clusters. Hf is bonded in a single-bond geometry to one Co atom. The Hf–Co bond length is 2.32 Å. Co is bonded in a tetrahedral geometry to four equivalent Hf atoms.
DOI: 10.17188/1689279
title: Materials Data on TmMnSn2 by Materials Project

description: TmMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.06–3.32 Å. In the second Tm site, Tm is bonded to seven Sn atoms to form a mixture of distorted corner and edge-sharing TmSn7 pentagonal bipyramids. There are a spread of Tm–Sn bond distances ranging from 3.02–3.27 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.87 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.79–2.85 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Tm and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tm and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Tm and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Tm and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Tm, three Mn, and one Sn atom. The Sn–Sn bond length is 2.93 Å.
DOI: 10.17188/1689280
title: Materials Data on Y(ClO2)3 by Materials Project

description: Y(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Y(O2Cl)3 ribbons oriented in the (1, 0, 0) direction. Y is bonded in an octahedral geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.17–2.53 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Y and one Cl atom. The O–Cl bond length is 1.63 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Y and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Y and one Cl atom. The O–Cl bond length is 1.57 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1689281
title: Materials Data on SmYNi2 by Materials Project

description: SmYNi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sm is bonded in a 7-coordinate geometry to seven Ni atoms. There are six shorter (2.92 Å) and one longer (2.99 Å) Sm–Ni bond lengths. Y is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.89–3.03 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Sm, four equivalent Y, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Sm, three equivalent Y, and two equivalent Ni atoms.
DOI: 10.17188/1689282
title: Materials Data on Nd2P2AuO by Materials Project

description: Nd2AuP2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to four P3- and three equivalent O2- atoms. There are a spread of Nd–P bond distances ranging from 2.99–3.30 Å. There are two shorter (2.37 Å) and one longer (2.40 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a distorted single-bond geometry to seven P3- and one O2- atom. There are a spread of Nd–P bond distances ranging from 2.98–3.36 Å. The Nd–O bond length is 2.39 Å. Au2+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.43 Å) and one longer (2.47 Å) Au–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to six Nd3+, one Au2+, and one P3- atom. The P–P bond length is 2.22 Å. In the second P3- site, P3- is bonded in a 7-coordinate geometry to five Nd3+ and two equivalent Au2+ atoms. O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1689284
title: Materials Data on Tl2NiS2 by Materials Project

description: Ni(TlS)2 is Matlockite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two nickel molecules and two TlS sheets oriented in the (0, 0, 1) direction. In each TlS sheet, Tl1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing TlS4 tetrahedra. All Tl–S bond lengths are 2.84 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Tl1+ atoms.
DOI: 10.17188/1689285
title: Materials Data on LiCuSO4F by Materials Project

description: LiCuSO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent LiO4F2 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. There are one shorter (1.93 Å) and one longer (2.23 Å) Li–F bond lengths. Cu2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.74 Å. There are one shorter (1.92 Å) and one longer (2.42 Å) Cu–F bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1689286
title: Materials Data on Ta20Te5S3 by Materials Project

description: Ta20Te5S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ta atoms to form TaTa12 cuboctahedra that share corners with two equivalent TaTa12 cuboctahedra, corners with two equivalent STa5 trigonal bipyramids, an edgeedge with one TaTa12 cuboctahedra, and a faceface with one TaTa12 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.73–3.16 Å. In the second Ta site, Ta is bonded in a single-bond geometry to two equivalent Ta and one S atom. The Ta–S bond length is 2.56 Å. In the third Ta site, Ta is bonded in a 1-coordinate geometry to one Te and two S atoms. The Ta–Te bond length is 2.85 Å. There are one shorter (2.51 Å) and one longer (2.75 Å) Ta–S bond lengths. In the fourth Ta site, Ta is bonded in a 1-coordinate geometry to one Ta, two Te, and one S atom. There are one shorter (2.79 Å) and one longer (2.98 Å) Ta–Te bond lengths. The Ta–S bond length is 2.55 Å. In the fifth Ta site, Ta is bonded in a distorted linear geometry to two equivalent Te atoms. Both Ta–Te bond lengths are 2.79 Å. In the sixth Ta site, Ta is bonded in a single-bond geometry to one Ta, one Te, and one S atom. The Ta–Te bond length is 3.19 Å. The Ta–S bond length is 2.47 Å. In the seventh Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Ta and two Te atoms. There are one shorter (2.79 Å) and one longer (2.91 Å) Ta–Te bond lengths. In the eighth Ta site, Ta is bonded in a 2-coordinate geometry to one Ta, one Te, and one S atom. The Ta–Te bond length is 2.84 Å. The Ta–S bond length is 2.48 Å. In the ninth Ta site, Ta is bonded in a 1-coordinate geometry to one Ta, one Te, and one S atom. The Ta–Te bond length is 2.96 Å. The Ta–S bond length is 2.49 Å. In the tenth Ta site, Ta is bonded in a single-bond geometry to three equivalent Ta and one S atom. The Ta–S bond length is 2.62 Å. In the eleventh Ta site, Ta is bonded in a 1-coordinate geometry to one Ta, two Te, and one S atom. There are one shorter (2.88 Å) and one longer (3.10 Å) Ta–Te bond lengths. The Ta–S bond length is 2.60 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. There are two inequivalent S sites. In the first S site, S is bonded in a 6-coordinate geometry to six Ta atoms. In the second S site, S is bonded to five Ta atoms to form distorted STa5 trigonal bipyramids that share corners with four equivalent TaTa12 cuboctahedra.
DOI: 10.17188/1689287
title: Materials Data on Cu3O4 by Materials Project

description: Cu3O4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.88 Å. O2- is bonded in a trigonal planar geometry to three equivalent Cu+2.67+ atoms.
DOI: 10.17188/1689288
title: Materials Data on SmGdZn2 by Materials Project

description: GdSmZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Gd–Zn bond lengths are 3.15 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Sm–Zn bond lengths are 3.15 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Sm atoms.