cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318955
title: Materials Data on Zn2FeSbO6 by Materials Project

description: FeZn2SbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.08 Å) and one longer (2.15 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.23 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are four shorter (1.99 Å) and two longer (2.10 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Zn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form distorted OZn2Sb2 tetrahedra that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Fe2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form distorted OZn2Fe2 trigonal pyramids that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Fe2 trigonal pyramids.
DOI: 10.17188/1318956
title: Materials Data on VZn2SbO6 (SG:11) 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: 10.17188/1318957
title: Materials Data on Zn2SbMoO6 by Materials Project

description: MoZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mo–O bond distances ranging from 2.02–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent MoO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–82°. There are a spread of Zn–O bond distances ranging from 2.04–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent MoO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 66–80°. There are a spread of Zn–O bond distances ranging from 2.02–2.14 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent MoO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Sb–O bond distances ranging from 2.11–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo5+, one Zn2+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo5+, one Zn2+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb3+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mo5+ and two Zn2+ atoms to form distorted corner-sharing OZn2Mo2 tetrahedra.
DOI: 10.17188/1318958
title: Materials Data on Cr3O8 by Materials Project

description: Cr3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Cr3O8 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There is four shorter (1.88 Å) and two longer (1.89 Å) Cr–O bond length. In the second Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form distorted edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.81–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cr+5.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Cr+5.33+ atoms.
DOI: 10.17188/1318959
title: Materials Data on Ca2CuN2 by Materials Project

description: Ca2CuN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.52 Å. Cu2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.87–2.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Cu2+ atom to form a mixture of corner and edge-sharing NCa5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing NCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–27°.
DOI: 10.17188/1318960
title: Materials Data on Mg2Fe3O8 by Materials Project

description: Mg2Fe3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There is four shorter (1.97 Å) and two longer (2.00 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the third O site, O is bonded to two equivalent Mg and two Fe atoms to form a mixture of distorted edge and corner-sharing OMg2Fe2 tetrahedra.
DOI: 10.17188/1318962
title: Materials Data on BiN by Materials Project

description: BiN is BC8-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Bi–N bond distances ranging from 2.27–2.66 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Bi–N bond distances ranging from 2.27–2.62 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Bi3+ atoms.
DOI: 10.17188/1318963
title: Materials Data on Ca(MnN)2 by Materials Project

description: Ca(MnN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(MnN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.32 Å. Mn2+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- atoms. Both Mn–N bond lengths are 1.79 Å. N3- is bonded to two equivalent Ca2+ and two equivalent Mn2+ atoms to form distorted corner-sharing NCa2Mn2 tetrahedra.
DOI: 10.17188/1318964
title: Materials Data on Zn2WN2 by Materials Project

description: WZn2N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. W2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of W–N bond distances ranging from 1.83–2.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted single-bond geometry to three N3- atoms. There are one shorter (1.98 Å) and two longer (2.66 Å) Zn–N bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted L-shaped geometry to two equivalent N3- atoms. There are one shorter (1.98 Å) and one longer (2.23 Å) Zn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one W2+ and four Zn2+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent W2+ and one Zn2+ atom.
DOI: 10.17188/1318965
title: Materials Data on ZnFeO2 (SG: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: 10.17188/1318966
title: Materials Data on ZnCrO2 by Materials Project

description: ZnCrO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.17 Å) Cr–O bond lengths. In the second Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with four equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ZnO4 tetrahedra, edges with two equivalent CrO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 2.07–2.26 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO4 tetrahedra, corners with two equivalent CrO5 trigonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one CrO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.17 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four equivalent CrO5 trigonal bipyramids, corners with four equivalent ZnO5 trigonal bipyramids, and an edgeedge with one CrO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr2+ and one Zn2+ atom to form distorted OZnCr3 tetrahedra that share corners with two equivalent OZnCr3 tetrahedra, corners with four equivalent OZn3Cr2 trigonal bipyramids, and edges with three OZn3Cr2 trigonal bipyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr2+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to two equivalent Cr2+ and three Zn2+ atoms to form distorted OZn3Cr2 trigonal bipyramids that share corners with four equivalent OZnCr3 tetrahedra, corners with three equivalent OZn3Cr2 trigonal bipyramids, an edgeedge with one OZnCr3 tetrahedra, and edges with three OZn3Cr2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Cr2+ and three Zn2+ atoms to form distorted OZn3Cr2 trigonal bipyramids that share corners with three equivalent OZn3Cr2 trigonal bipyramids, edges with two equivalent OZnCr3 tetrahedra, and edges with three OZn3Cr2 trigonal bipyramids.
DOI: 10.17188/1318967
title: Materials Data on VS2 by Materials Project

description: VS2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. V4+ is bonded to four equivalent S2- atoms to form corner-sharing VS4 tetrahedra. All V–S bond lengths are 2.22 Å. S2- is bonded in a bent 120 degrees geometry to two equivalent V4+ atoms.
DOI: 10.17188/1318968
title: Materials Data on Mg(NiN)2 (SG:115) 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: 10.17188/1318969
title: Materials Data on Zn(CoN)2 by Materials Project

description: Zn(CoN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(CoN)2 sheet oriented in the (0, 0, 1) direction. Co2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.73 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.18 Å. N3- is bonded in a see-saw-like geometry to two equivalent Co2+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1318970
title: Materials Data on Mg(SnN)2 by Materials Project

description: Mg(SnN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Mg(SnN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. All Mg–N bond lengths are 2.09 Å. Sn2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Sn–N bond lengths are 2.11 Å. N3- is bonded to two equivalent Mg2+ and two equivalent Sn2+ atoms to form corner-sharing NMg2Sn2 tetrahedra.
DOI: 10.17188/1318971
title: Materials Data on TeN2 by Materials Project

description: N2Te is beta Vanadium nitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to three equivalent Te6+ atoms. There are one shorter (2.04 Å) and two longer (2.08 Å) N–Te bond lengths. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three equivalent Te6+ atoms. There are a spread of N–Te bond distances ranging from 2.04–2.08 Å. Te6+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing TeN6 octahedra. The corner-sharing octahedral tilt angles are 28°.
DOI: 10.17188/1318972
title: Materials Data on Zn2FeN2 by Materials Project

description: FeZn2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.82–1.89 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There is two shorter (1.84 Å) and one longer (1.90 Å) Fe–N bond length. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are two shorter (2.01 Å) and one longer (2.12 Å) Zn–N bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Zn–N bond distances ranging from 2.00–2.11 Å. In the third Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 2.00–2.50 Å. In the fourth Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 2.00–2.44 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Fe2+ and four Zn2+ atoms to form a mixture of distorted edge and corner-sharing NZn4Fe trigonal bipyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to one Fe2+ and four Zn2+ atoms. In the third N3- site, N3- is bonded to two Fe2+ and three Zn2+ atoms to form a mixture of edge and corner-sharing NZn3Fe2 trigonal bipyramids. In the fourth N3- site, N3- is bonded to two Fe2+ and three Zn2+ atoms to form a mixture of edge and corner-sharing NZn3Fe2 trigonal bipyramids.
DOI: 10.17188/1318973
title: Materials Data on Ba2Mn3O7 (SG:25) 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: 10.17188/1318974
title: Materials Data on CaNiO2 by Materials Project

description: NiOCaO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four equivalent CaO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, edges with two equivalent CaO5 trigonal bipyramids, and a faceface with one NiO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.24–2.38 Å. In the second Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with two equivalent CaO4 tetrahedra, corners with four equivalent CaO5 trigonal bipyramids, corners with four equivalent NiO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.17–2.31 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (2.02 Å) Ni–O bond length. In the second Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with four equivalent CaO4 tetrahedra, corners with two equivalent CaO5 trigonal bipyramids, an edgeedge with one CaO4 tetrahedra, edges with two equivalent NiO5 trigonal bipyramids, and a faceface with one CaO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Ni2+ atoms to form distorted OCaNi3 tetrahedra that share corners with two equivalent OCaNi3 tetrahedra, corners with four equivalent OCa3Ni2 trigonal bipyramids, and edges with three OCa3Ni2 trigonal bipyramids. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ca2+ and two equivalent Ni2+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and two equivalent Ni2+ atoms to form distorted OCa3Ni2 trigonal bipyramids that share corners with four equivalent OCaNi3 tetrahedra, corners with three equivalent OCa3Ni2 trigonal bipyramids, an edgeedge with one OCaNi3 tetrahedra, and edges with three OCa3Ni2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Ca2+ and two equivalent Ni2+ atoms to form distorted OCa3Ni2 trigonal bipyramids that share corners with three equivalent OCa3Ni2 trigonal bipyramids, edges with two equivalent OCaNi3 tetrahedra, and edges with three OCa3Ni2 trigonal bipyramids.
DOI: 10.17188/1318975
title: Materials Data on Ba2Mo3O7 (SG:47) 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: 10.17188/1318976
title: Materials Data on Ca2WN2 by Materials Project

description: Ca2WN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one Ca2+, one W2+, and one N3- atom. The Ca–Ca bond length is 2.39 Å. The Ca–W bond length is 2.42 Å. The Ca–N bond length is 2.55 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two Ca2+, one W2+, and four N3- atoms. The Ca–Ca bond length is 2.79 Å. The Ca–W bond length is 2.41 Å. There are a spread of Ca–N bond distances ranging from 2.57–3.10 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Ca–N bond distances ranging from 2.58–2.65 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Ca2+ and three N3- atoms. There are one shorter (2.59 Å) and two longer (2.64 Å) Ca–N bond lengths. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 1-coordinate geometry to one Ca2+, one W2+, and three N3- atoms. The W–W bond length is 1.93 Å. There are a spread of W–N bond distances ranging from 1.66–2.66 Å. In the second W2+ site, W2+ is bonded in a 1-coordinate geometry to one Ca2+, one W2+, and three N3- atoms. There are a spread of W–N bond distances ranging from 1.65–2.65 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three Ca2+ and one W2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Ca2+ and one W2+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two W2+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two W2+ atoms.