cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747726
title: Materials Data on MnCd2Te3 by Materials Project

description: MnCd2Te3 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six equivalent MnTe4 tetrahedra and corners with six CdTe4 tetrahedra. There are one shorter (2.73 Å) and three longer (2.79 Å) Mn–Te bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with three equivalent MnTe4 tetrahedra and corners with nine CdTe4 tetrahedra. There are one shorter (2.85 Å) and three longer (2.86 Å) Cd–Te bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with three equivalent MnTe4 tetrahedra and corners with nine CdTe4 tetrahedra. There are three shorter (2.85 Å) and one longer (2.88 Å) Cd–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Cd2+ atoms to form corner-sharing TeCd4 tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Mn2+ and one Cd2+ atom to form corner-sharing TeMn3Cd tetrahedra. In the third Te2- site, Te2- is bonded to one Mn2+ and three equivalent Cd2+ atoms to form corner-sharing TeMnCd3 tetrahedra.
DOI: 10.17188/1747727
title: Materials Data on LiY3WO8 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: 10.17188/1747728
title: Materials Data on CoSbS by Materials Project

description: CoSbS is Hausmannite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form distorted CoSb3S3 octahedra that share corners with twelve equivalent CoSb3S3 octahedra, corners with three equivalent SbCo3S tetrahedra, and corners with three equivalent SCo3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Co–Sb bond lengths are 2.53 Å. All Co–S bond lengths are 2.33 Å. Sb1- is bonded to three equivalent Co3+ and one S2- atom to form distorted SbCo3S tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with six equivalent SbCo3S tetrahedra, and corners with nine equivalent SCo3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Sb–S bond length is 2.53 Å. S2- is bonded to three equivalent Co3+ and one Sb1- atom to form distorted SCo3Sb trigonal pyramids that share corners with three equivalent CoSb3S3 octahedra, corners with nine equivalent SbCo3S tetrahedra, and corners with six equivalent SCo3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.
DOI: 10.17188/1747730
title: Materials Data on CdNO4 by Materials Project

description: CdNO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.48 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.32 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Cd and one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Cd and one N atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms.
DOI: 10.17188/1747731
title: Materials Data on U3(C3O8)2 by Materials Project

description: U3(C3O8)2 crystallizes in the cubic I23 space group. The structure is zero-dimensional and consists of eight U3(C3O8)2 clusters. U+5.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.66 Å. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U+5.33+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent U+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent U+5.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U+5.33+ and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U+5.33+ and one C+2.67+ atom.
DOI: 10.17188/1747732
title: Materials Data on MgP2(HO)18 by Materials Project

description: MgP2(H2O3)4(H2O)4H2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules, two water molecules, and one MgP2(H2O3)4 cluster. In the MgP2(H2O3)4 cluster, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are four shorter (2.08 Å) and two longer (2.15 Å) Mg–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Mg and two H atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1747733
title: Materials Data on Lu5SbPt2 by Materials Project

description: Lu5Pt2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to four equivalent Pt and two equivalent Sb atoms to form distorted corner-sharing LuSb2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. All Lu–Pt bond lengths are 2.94 Å. Both Lu–Sb bond lengths are 3.39 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Sb atoms. There are one shorter (2.87 Å) and two longer (2.93 Å) Lu–Pt bond lengths. Both Lu–Sb bond lengths are 3.22 Å. Pt is bonded in a 8-coordinate geometry to eight Lu atoms. Sb is bonded in a 10-coordinate geometry to ten Lu atoms.
DOI: 10.17188/1747734
title: Materials Data on Mg2V2O7 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: 10.17188/1747735
title: Materials Data on ErUTe6 by Materials Project

description: UErTe6 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two UErTe6 sheets oriented in the (0, 1, 0) direction. U3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.22–3.24 Å. Er3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are five shorter (3.23 Å) and four longer (3.25 Å) Er–Te bond lengths. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.08 Å. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Er3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.08 Å. In the third Te1- site, Te1- is bonded in a 5-coordinate geometry to one U3+ and four equivalent Er3+ atoms. In the fourth Te1- site, Te1- is bonded in a 5-coordinate geometry to four equivalent U3+ and one Er3+ atom. In the fifth Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Er3+ and four equivalent Te1- atoms. In the sixth Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms.
DOI: 10.17188/1747736
title: Materials Data on Li7Si3 by Materials Project

description: Li7Si3 crystallizes in the trigonal P3_212 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded in a 10-coordinate geometry to eight Li and six Si atoms. There are a spread of Li–Li bond distances ranging from 2.70–2.74 Å. There are two shorter (3.04 Å) and four longer (3.09 Å) Li–Si bond lengths. In the second Li site, Li is bonded in a 10-coordinate geometry to eight Li and six Si atoms. There are a spread of Li–Li bond distances ranging from 2.71–2.74 Å. There are a spread of Li–Si bond distances ranging from 3.04–3.10 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to three Li and four Si atoms. The Li–Li bond length is 2.58 Å. There are a spread of Li–Si bond distances ranging from 2.56–2.83 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to two Li and four Si atoms. Both Li–Li bond lengths are 2.66 Å. There are a spread of Li–Si bond distances ranging from 2.68–3.03 Å. In the fifth Li site, Li is bonded to two Li and four Si atoms to form a mixture of distorted face and corner-sharing LiLi2Si4 tetrahedra. There are a spread of Li–Si bond distances ranging from 2.63–2.81 Å. In the sixth Li site, Li is bonded in a 3-coordinate geometry to five Li and six Si atoms. There are a spread of Li–Li bond distances ranging from 2.58–2.62 Å. There are a spread of Li–Si bond distances ranging from 2.62–2.95 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to three Li and four Si atoms. There are a spread of Li–Si bond distances ranging from 2.56–2.81 Å. In the eighth Li site, Li is bonded in a 3-coordinate geometry to five Li and six Si atoms. The Li–Li bond length is 2.62 Å. There are a spread of Li–Si bond distances ranging from 2.62–2.94 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to eleven Li atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to twelve Li and one Si atom. The Si–Si bond length is 2.35 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eleven Li atoms.
DOI: 10.17188/1747737
title: Materials Data on KSnN 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: 10.17188/1747738
title: Materials Data on MnVGa5 by Materials Project

description: VMnGa5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. V is bonded to two equivalent V and ten Ga atoms to form VV2Ga10 cuboctahedra that share corners with four equivalent VV2Ga10 cuboctahedra, corners with eight equivalent MnMn2Ga10 cuboctahedra, an edgeedge with one VV2Ga10 cuboctahedra, edges with four equivalent MnMn2Ga10 cuboctahedra, and faces with two equivalent VV2Ga10 cuboctahedra. Both V–V bond lengths are 2.69 Å. There are a spread of V–Ga bond distances ranging from 2.63–2.76 Å. Mn is bonded to two equivalent Mn and ten Ga atoms to form distorted MnMn2Ga10 cuboctahedra that share corners with four equivalent MnMn2Ga10 cuboctahedra, corners with eight equivalent VV2Ga10 cuboctahedra, an edgeedge with one MnMn2Ga10 cuboctahedra, edges with four equivalent VV2Ga10 cuboctahedra, and faces with two equivalent MnMn2Ga10 cuboctahedra. Both Mn–Mn bond lengths are 2.69 Å. There are a spread of Mn–Ga bond distances ranging from 2.62–2.72 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent V, two equivalent Mn, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.96 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent V, two equivalent Mn, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.90 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent V, two equivalent Mn, and six Ga atoms. There are one shorter (2.68 Å) and two longer (2.69 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. Both Ga–Ga bond lengths are 2.69 Å. In the fifth Ga site, Ga is bonded in a distorted q6 geometry to four equivalent V and six Ga atoms. Both Ga–Ga bond lengths are 2.69 Å.
DOI: 10.17188/1747739
title: Materials Data on LiFePO4 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: 10.17188/1747740
title: Materials Data on H2S by Materials Project

description: H2S is beta-like structured and crystallizes in the orthorhombic Ibca space group. The structure is zero-dimensional and consists of sixteen hydrogen sulfide molecules. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.
DOI: 10.17188/1747743
title: Materials Data on Cs2LiPrBr6 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: 10.17188/1747744
title: Materials Data on Tb2MgSi2 by Materials Project

description: MgTb2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.89 Å. Tb3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.96 Å) and four longer (3.04 Å) Tb–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Tb3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.
DOI: 10.17188/1747745
title: Materials Data on Ti3O5 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: 10.17188/1747746
title: Materials Data on Li3FeNi3O8 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: 10.17188/1747747
title: Materials Data on Na3VO3 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: 10.17188/1747748
title: Materials Data on Cs2NaAuBr6 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: 10.17188/1747749
title: Materials Data on Na2HgAu by Materials Project

description: Na2AuHg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Hg atoms. All Na–Au bond lengths are 3.15 Å. All Na–Hg bond lengths are 3.15 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Na atoms. Hg is bonded in a body-centered cubic geometry to eight equivalent Na atoms.
DOI: 10.17188/1747750
title: Materials Data on NaSbF6 by Materials Project

description: NaSbF6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form distorted NaF6 octahedra that share corners with six equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Na–F bond lengths are 2.35 Å. Sb5+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Sb–F bond lengths are 1.92 Å. F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Sb5+ atom.
DOI: 10.17188/1747751
title: Materials Data on ScGeRh by Materials Project

description: ScRhGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Rh and five Ge atoms. There are two shorter (2.97 Å) and four longer (3.11 Å) Sc–Rh bond lengths. There are four shorter (2.79 Å) and one longer (2.81 Å) Sc–Ge bond lengths. Rh is bonded in a 12-coordinate geometry to six equivalent Sc, two equivalent Rh, and four Ge atoms. Both Rh–Rh bond lengths are 2.86 Å. There are two shorter (2.53 Å) and two longer (2.59 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Rh atoms.
DOI: 10.17188/1747752
title: Materials Data on Pm2SiPt by Materials Project

description: Pm2PtSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm3+ is bonded in a body-centered cubic geometry to four equivalent Pt2- and four equivalent Si4- atoms. All Pm–Pt bond lengths are 3.14 Å. All Pm–Si bond lengths are 3.14 Å. Pt2- is bonded in a body-centered cubic geometry to eight equivalent Pm3+ atoms. Si4- is bonded in a body-centered cubic geometry to eight equivalent Pm3+ atoms.
DOI: 10.17188/1747753
title: Materials Data on DyErTe2 by Materials Project

description: ErDyTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to six Te atoms to form ErTe6 octahedra that share corners with six equivalent ErTe6 octahedra, edges with four equivalent ErTe6 octahedra, and edges with eight equivalent DyTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.06 Å) and two longer (3.08 Å) Er–Te bond lengths. Dy is bonded to six Te atoms to form DyTe6 octahedra that share corners with six equivalent DyTe6 octahedra, edges with four equivalent DyTe6 octahedra, and edges with eight equivalent ErTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.06 Å) and two longer (3.08 Å) Dy–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to four equivalent Er and two equivalent Dy atoms to form a mixture of edge and corner-sharing TeDy2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te site, Te is bonded to two equivalent Er and four equivalent Dy atoms to form TeDy4Er2 octahedra that share corners with six equivalent TeDy4Er2 octahedra and edges with twelve TeDy2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1747754
title: Materials Data on FeP3H5NO10 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: 10.17188/1747755
title: Materials Data on In2Co(SO)2 by Materials Project

description: CoIn2(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Co2+ is bonded to two equivalent S2- and four equivalent O2- atoms to form corner-sharing CoS2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Co–S bond lengths are 2.30 Å. All Co–O bond lengths are 1.97 Å. In3+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All In–S bond lengths are 2.79 Å. S2- is bonded in a 1-coordinate geometry to one Co2+, four equivalent In3+, and four equivalent O2- atoms. All S–O bond lengths are 3.03 Å. O2- is bonded in a linear geometry to two equivalent Co2+ and four equivalent S2- atoms.
DOI: 10.17188/1747756
title: Materials Data on MnAlN2 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: 10.17188/1747757
title: Materials Data on V2(CN2)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