cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699230
title: Materials Data on Ba4MnGa2(S3F2)2 by Materials Project

description: Ba4F4MnGa2S6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to one S2- and four F1- atoms. The Ba–S bond length is 3.29 Å. There are a spread of Ba–F bond distances ranging from 2.67–2.73 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with four equivalent GaS4 tetrahedra and edges with two equivalent GaS4 tetrahedra. There are two shorter (2.64 Å) and four longer (2.72 Å) Mn–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent MnS6 octahedra, corners with two equivalent GaS4 tetrahedra, and an edgeedge with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Ga–S bond distances ranging from 2.26–2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Mn2+ and one Ga3+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+, one Mn2+, and two equivalent Ga3+ atoms to form distorted SBa2MnGa2 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SBa2MnGa2 trigonal bipyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Ba2+ atoms to form distorted FBa4 tetrahedra that share corners with four equivalent FBa4 tetrahedra, corners with four equivalent SBa2MnGa2 trigonal bipyramids, and edges with four FBa4 tetrahedra. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form FBa4 tetrahedra that share corners with four equivalent FBa4 tetrahedra, corners with four equivalent SBa2MnGa2 trigonal bipyramids, and edges with four FBa4 tetrahedra.
DOI: 10.17188/1699231
title: Materials Data on Nd2InAg by Materials Project

description: Nd2AgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent In atoms. All Nd–Ag bond lengths are 3.34 Å. All Nd–In bond lengths are 3.34 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. In is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1699232
title: Materials Data on Te2PO7 by Materials Project

description: PTe2O7 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one PTe2O7 sheet oriented in the (1, 0, 0) direction. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TeO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to five O2- atoms to form TeO5 square pyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.89–2.17 Å. In the second Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P4+ and one Te5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P4+ and one Te5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Te5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P4+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P4+ atom.
DOI: 10.17188/1699233
title: Materials Data on NdCrGeO5 by Materials Project

description: NdCrGeO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.58 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent CrO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ge–O bond distances ranging from 1.78–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one Cr3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1699234
title: Materials Data on Ba2HoUO6 by Materials Project

description: Ba2UHoO6 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 HoO6 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 HoO6 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. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 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 Ho–O bond lengths are 2.24 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U5+, and one Ho3+ atom.
DOI: 10.17188/1699235
title: Materials Data on Tm5(In2Pd)2 by Materials Project

description: Tm5(PdIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.18 Å) and four longer (3.30 Å) Tm–In bond lengths. In the second Tm site, Tm is bonded in a 10-coordinate geometry to four equivalent Pd and six In atoms. There are two shorter (2.92 Å) and two longer (2.94 Å) Tm–Pd bond lengths. There are a spread of Tm–In bond distances ranging from 3.29–3.41 Å. In the third Tm site, Tm is bonded in a 8-coordinate geometry to two equivalent Pd and six In atoms. Both Tm–Pd bond lengths are 2.82 Å. There are a spread of Tm–In bond distances ranging from 3.19–3.37 Å. Pd is bonded in a 9-coordinate geometry to six Tm and three In atoms. There are a spread of Pd–In bond distances ranging from 2.93–3.29 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to eight Tm and one Pd atom. In the second In site, In is bonded in a 1-coordinate geometry to eight Tm and two equivalent Pd atoms.
DOI: 10.17188/1699236
title: Materials Data on Ti2Te2(OF)5 by Materials Project

description: Ti2Te2(OF)5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Ti2Te2(OF)5 ribbons oriented in the (0, 1, 0) direction. Ti+3.50+ is bonded to two O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. Both Ti–O bond lengths are 1.97 Å. There are a spread of Ti–F bond distances ranging from 1.87–1.99 Å. Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.95 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.50+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.50+ and one Te4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ti+3.50+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ti+3.50+ atoms.
DOI: 10.17188/1699237
title: Materials Data on Ir3Rh by Materials Project

description: Ir3Rh is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir is bonded to eight equivalent Ir and four equivalent Rh atoms to form IrIr8Rh4 cuboctahedra that share corners with twelve equivalent IrIr8Rh4 cuboctahedra, edges with eight equivalent RhIr12 cuboctahedra, edges with sixteen equivalent IrIr8Rh4 cuboctahedra, faces with four equivalent RhIr12 cuboctahedra, and faces with fourteen equivalent IrIr8Rh4 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å. All Ir–Rh bond lengths are 2.74 Å. Rh is bonded to twelve equivalent Ir atoms to form RhIr12 cuboctahedra that share corners with twelve equivalent RhIr12 cuboctahedra, edges with twenty-four equivalent IrIr8Rh4 cuboctahedra, faces with six equivalent RhIr12 cuboctahedra, and faces with twelve equivalent IrIr8Rh4 cuboctahedra.
DOI: 10.17188/1699238
title: Materials Data on Sc2CrReO6 by Materials Project

description: Sc2CrReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded to twelve equivalent O2- atoms to form ScO12 cuboctahedra that share corners with twelve equivalent ScO12 cuboctahedra, faces with six equivalent ScO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent ReO6 octahedra. All Sc–O bond lengths are 2.74 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent ScO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.92 Å. Re3+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent ScO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Sc3+, one Cr3+, and one Re3+ atom.
DOI: 10.17188/1699239
title: Materials Data on Er2S2F by Materials Project

description: Er2S2F crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Er2S2F ribbon oriented in the (0, 0, 1) direction. Er is bonded in a linear geometry to one S and one F atom. The Er–S bond length is 2.48 Å. The Er–F bond length is 2.12 Å. S is bonded in a distorted linear geometry to one Er and one S atom. The S–S bond length is 1.96 Å. F is bonded in a linear geometry to two equivalent Er atoms.
DOI: 10.17188/1699240
title: Materials Data on SmMnSe2ClO6 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: 10.17188/1699241
title: Materials Data on VOF2 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: 10.17188/1699242
title: Materials Data on RbV5Se8 by Materials Project

description: RbV5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.62 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.56 Å) and four longer (2.58 Å) V–Se bond lengths. In the second V3+ site, V3+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–Se bond distances ranging from 2.46–2.70 Å. In the third V3+ site, V3+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–Se bond distances ranging from 2.45–2.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and four V3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three V3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three equivalent V3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V3+ atoms.
DOI: 10.17188/1699243
title: Materials Data on Sr2NiTeO6 by Materials Project

description: Sr2NiTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–2.84 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.06 Å) and four longer (2.07 Å) Ni–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Te–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ni4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ni4+, and one Te4+ atom.
DOI: 10.17188/1699244
title: Materials Data on Zn6B6Ir11 by Materials Project

description: Ir11Zn6B6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.78 Å. All Ir–B bond lengths are 2.22 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.85 Å. All Ir–B bond lengths are 2.22 Å. In the third Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Zn and four B atoms. Both Ir–Zn bond lengths are 2.72 Å. There are two shorter (2.18 Å) and two longer (2.23 Å) Ir–B bond lengths. In the fourth Ir site, Ir is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.67–2.70 Å. Both Ir–B bond lengths are 2.14 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. In the second Zn site, Zn is bonded to eight equivalent Ir and two equivalent B atoms to form distorted face-sharing ZnB2Ir8 cuboctahedra. Both Zn–B bond lengths are 2.64 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to eight Ir, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.56 Å. Both Zn–B bond lengths are 2.69 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to six Ir atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Ir and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Ir and one Zn atom.
DOI: 10.17188/1699245
title: Materials Data on LiCoSiO4 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: 10.17188/1699246
title: Materials Data on Rb2NaTaF6 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: 10.17188/1699247
title: Materials Data on Ba4PrY(CuO2)8 by Materials Project

description: Ba4PrY(CuO2)8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.06 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Pr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Y–O bond lengths. There are four inequivalent Cu+2.12+ sites. In the first Cu+2.12+ site, Cu+2.12+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. In the second Cu+2.12+ site, Cu+2.12+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. In the third Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.30 Å. In the fourth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two equivalent Cu+2.12+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Cu+2.12+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.12+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.12+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.12+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.12+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two Cu+2.12+ atoms.
DOI: 10.17188/1699248
title: Materials Data on Eu2MnP3Pt7 by Materials Project

description: Eu2MnPt7P3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Eu+2.50+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Eu–Pt bond distances ranging from 3.12–3.48 Å. Mn2+ is bonded to twelve Pt2- atoms to form MnPt12 cuboctahedra that share corners with four equivalent MnPt12 cuboctahedra, faces with four equivalent MnPt12 cuboctahedra, and faces with four equivalent PtMn4Pt8 cuboctahedra. There are a spread of Mn–Pt bond distances ranging from 2.82–2.90 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Eu+2.50+, two equivalent Mn2+, six Pt2-, and two equivalent P+2.33+ atoms. There are two shorter (2.82 Å) and four longer (2.90 Å) Pt–Pt bond lengths. Both Pt–P bond lengths are 2.44 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Eu+2.50+, two equivalent Mn2+, six Pt2-, and two equivalent P+2.33+ atoms. Both Pt–Pt bond lengths are 2.84 Å. Both Pt–P bond lengths are 2.43 Å. In the third Pt2- site, Pt2- is bonded in a 3-coordinate geometry to five equivalent Eu+2.50+ and three P+2.33+ atoms. All Pt–P bond lengths are 2.36 Å. In the fourth Pt2- site, Pt2- is bonded to four equivalent Mn2+ and eight Pt2- atoms to form distorted PtMn4Pt8 cuboctahedra that share corners with four equivalent PtMn4Pt8 cuboctahedra, faces with four equivalent MnPt12 cuboctahedra, and faces with four equivalent PtMn4Pt8 cuboctahedra. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second P+2.33+ site, P+2.33+ is bonded to four equivalent Pt2- atoms to form corner-sharing PPt4 tetrahedra.
DOI: 10.17188/1699249
title: Materials Data on YZn5 by Materials Project

description: YZn5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to fourteen Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.07–3.31 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six equivalent Zn atoms. All Zn–Zn bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Y and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.84 Å. In the third Zn site, Zn is bonded to four equivalent Y and eight Zn atoms to form ZnY4Zn8 cuboctahedra that share corners with fourteen ZnY4Zn8 cuboctahedra, edges with four equivalent ZnY3Zn9 cuboctahedra, and faces with fourteen ZnY4Zn8 cuboctahedra. There are two shorter (2.49 Å) and four longer (2.76 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Y and ten Zn atoms. There are two shorter (2.64 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Y and nine Zn atoms to form distorted ZnY3Zn9 cuboctahedra that share corners with thirteen ZnY4Zn8 cuboctahedra, edges with six ZnY3Zn9 cuboctahedra, and faces with eleven ZnY4Zn8 cuboctahedra. There are one shorter (2.87 Å) and two longer (2.97 Å) Zn–Zn bond lengths.
DOI: 10.17188/1699250
title: Materials Data on Ca2CoWO6 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