cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731349
title: Materials Data on Zr2Cr3Si by Materials Project

description: Zr2Cr3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent Cr, and three equivalent Si atoms. There are three shorter (3.08 Å) and one longer (3.13 Å) Zr–Zr bond lengths. There are six shorter (2.95 Å) and three longer (2.99 Å) Zr–Cr bond lengths. All Zr–Si bond lengths are 2.93 Å. Cr is bonded to six equivalent Zr, four equivalent Cr, and two equivalent Si atoms to form CrZr6Cr4Si2 cuboctahedra that share corners with four equivalent SiZr6Cr6 cuboctahedra, corners with fourteen equivalent CrZr6Cr4Si2 cuboctahedra, edges with six equivalent CrZr6Cr4Si2 cuboctahedra, faces with six equivalent SiZr6Cr6 cuboctahedra, and faces with twelve equivalent CrZr6Cr4Si2 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.57 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.57 Å. Si is bonded to six equivalent Zr and six equivalent Cr atoms to form SiZr6Cr6 cuboctahedra that share corners with twelve equivalent CrZr6Cr4Si2 cuboctahedra, edges with six equivalent SiZr6Cr6 cuboctahedra, faces with two equivalent SiZr6Cr6 cuboctahedra, and faces with eighteen equivalent CrZr6Cr4Si2 cuboctahedra.
DOI: 10.17188/1731350
title: Materials Data on MoPb3 by Materials Project

description: MoPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo is bonded to twelve equivalent Pb atoms to form MoPb12 cuboctahedra that share corners with twelve equivalent MoPb12 cuboctahedra, edges with twenty-four equivalent PbMo4Pb8 cuboctahedra, faces with six equivalent MoPb12 cuboctahedra, and faces with twelve equivalent PbMo4Pb8 cuboctahedra. All Mo–Pb bond lengths are 3.38 Å. Pb is bonded to four equivalent Mo and eight equivalent Pb atoms to form PbMo4Pb8 cuboctahedra that share corners with twelve equivalent PbMo4Pb8 cuboctahedra, edges with eight equivalent MoPb12 cuboctahedra, edges with sixteen equivalent PbMo4Pb8 cuboctahedra, faces with four equivalent MoPb12 cuboctahedra, and faces with fourteen equivalent PbMo4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.38 Å.
DOI: 10.17188/1731351
title: Materials Data on ErFeC6(N3O2)2 by Materials Project

description: FeEr(CN)6(O2)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two 1,2,3,4-tetraoxacyclobutane molecules; two iron molecules; and two Er(CN)6 clusters. In each Er(CN)6 cluster, Er3+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are four shorter (2.33 Å) and two longer (2.35 Å) Er–N bond lengths. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Er3+ and one C+3.33+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Er3+ and one C+3.33+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Er3+ and one C+3.33+ atom.
DOI: 10.17188/1731352
title: Materials Data on Pr6Mn(SiS7)2 by Materials Project

description: Pr6Mn(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.16 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.09 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. All Mn–S bond lengths are 2.60 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom.
DOI: 10.17188/1731353
title: Materials Data on Tl3Zn by Materials Project

description: ZnTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn is bonded to twelve equivalent Tl atoms to form ZnTl12 cuboctahedra that share corners with twelve equivalent ZnTl12 cuboctahedra, edges with twenty-four equivalent TlTl8Zn4 cuboctahedra, faces with six equivalent ZnTl12 cuboctahedra, and faces with twelve equivalent TlTl8Zn4 cuboctahedra. All Zn–Tl bond lengths are 3.39 Å. Tl is bonded to four equivalent Zn and eight equivalent Tl atoms to form TlTl8Zn4 cuboctahedra that share corners with twelve equivalent TlTl8Zn4 cuboctahedra, edges with eight equivalent ZnTl12 cuboctahedra, edges with sixteen equivalent TlTl8Zn4 cuboctahedra, faces with four equivalent ZnTl12 cuboctahedra, and faces with fourteen equivalent TlTl8Zn4 cuboctahedra. All Tl–Tl bond lengths are 3.39 Å.
DOI: 10.17188/1731354
title: Materials Data on Mg6FeMo by Materials Project

description: Mg6MoFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Mo, and two equivalent Fe atoms to form distorted MgMg8Fe2Mo2 cuboctahedra that share corners with four equivalent MoMg10Fe2 cuboctahedra, corners with four equivalent FeMg10Mo2 cuboctahedra, corners with ten equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent MoMg10Fe2 cuboctahedra, edges with two equivalent FeMg10Mo2 cuboctahedra, faces with two equivalent MoMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Mo2 cuboctahedra, and faces with four equivalent MgMg8Fe2Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.95–3.01 Å. There are one shorter (3.01 Å) and one longer (3.04 Å) Mg–Mo bond lengths. There are one shorter (3.01 Å) and one longer (3.04 Å) Mg–Fe bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent Mo, and two equivalent Fe atoms. Both Mg–Mo bond lengths are 2.95 Å. Both Mg–Fe bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and two equivalent Fe atoms. Both Mg–Fe bond lengths are 2.92 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to four equivalent Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.90 Å. Mo is bonded to ten Mg and two equivalent Fe atoms to form MoMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Mo2 cuboctahedra, corners with six equivalent MoMg10Fe2 cuboctahedra, corners with eight equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent FeMg10Mo2 cuboctahedra, edges with four equivalent MgMg8Fe2Mo2 cuboctahedra, faces with two equivalent MoMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Mo2 cuboctahedra, and faces with four equivalent MgMg8Fe2Mo2 cuboctahedra. Both Mo–Fe bond lengths are 2.96 Å. Fe is bonded to ten Mg and two equivalent Mo atoms to form FeMg10Mo2 cuboctahedra that share corners with four equivalent MoMg10Fe2 cuboctahedra, corners with six equivalent FeMg10Mo2 cuboctahedra, corners with eight equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent MoMg10Fe2 cuboctahedra, edges with four equivalent MgMg8Fe2Mo2 cuboctahedra, faces with two equivalent MoMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Mo2 cuboctahedra, and faces with four equivalent MgMg8Fe2Mo2 cuboctahedra.
DOI: 10.17188/1731355
title: Materials Data on MgSiO4 by Materials Project

description: MgSiO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight equivalent SiO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are four shorter (2.03 Å) and two longer (2.14 Å) Mg–O bond lengths. Si is bonded to six O atoms to form SiO6 octahedra that share corners with eight equivalent MgO6 octahedra and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.69 Å) and four longer (1.85 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent Si atoms. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Mg and one Si atom.
DOI: 10.17188/1731356
title: Materials Data on Li2V3CrO8 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: 10.17188/1731357
title: Materials Data on Mg4Se3S by Materials Project

description: Mg4Se3S is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to one Se2- and three equivalent S2- atoms to form corner-sharing MgSeS3 tetrahedra. The Mg–Se bond length is 2.61 Å. All Mg–S bond lengths are 2.54 Å. In the second Mg2+ site, Mg2+ is bonded to four Se2- atoms to form corner-sharing MgSe4 tetrahedra. All Mg–Se bond lengths are 2.58 Å. In the third Mg2+ site, Mg2+ is bonded to four Se2- atoms to form corner-sharing MgSe4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.59 Å) Mg–Se bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to three equivalent Se2- and one S2- atom to form corner-sharing MgSe3S tetrahedra. All Mg–Se bond lengths are 2.59 Å. The Mg–S bond length is 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Mg2+ atoms to form SeMg4 tetrahedra that share corners with three equivalent SMg4 tetrahedra and corners with nine SeMg4 tetrahedra. In the second Se2- site, Se2- is bonded to four Mg2+ atoms to form corner-sharing SeMg4 tetrahedra. In the third Se2- site, Se2- is bonded to four Mg2+ atoms to form SeMg4 tetrahedra that share corners with three equivalent SMg4 tetrahedra and corners with nine SeMg4 tetrahedra. S2- is bonded to four Mg2+ atoms to form SMg4 tetrahedra that share corners with six SeMg4 tetrahedra and corners with six equivalent SMg4 tetrahedra.
DOI: 10.17188/1731358
title: Materials Data on CdC7S3N4 by Materials Project

description: CCd(SCN)3C3N crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four methane molecules; and two Cd(SCN)3 ribbons oriented in the (0, 1, 0) direction. In each Cd(SCN)3 ribbon, Cd2+ is bonded in a distorted octahedral geometry to three N3- and three S2- atoms. There are a spread of Cd–N bond distances ranging from 2.26–2.31 Å. There are a spread of Cd–S bond distances ranging from 2.79–2.83 Å. There are three inequivalent C+2.29+ sites. In the first C+2.29+ site, C+2.29+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. In the second C+2.29+ site, C+2.29+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. In the third C+2.29+ site, C+2.29+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C+2.29+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C+2.29+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C+2.29+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cd2+ and one C+2.29+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Cd2+ and one C+2.29+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C+2.29+ atom.
DOI: 10.17188/1731359
title: Materials Data on Sr2CoSbO6 by Materials Project

description: Sr2CoSbO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.16 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There is two shorter (1.90 Å) and four longer (2.09 Å) Co–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are four shorter (1.99 Å) and two longer (2.03 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Co3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Co3+, and one Sb5+ atom.
DOI: 10.17188/1731361
title: Materials Data on CrFeO3 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: 10.17188/1731362
title: Materials Data on Na2LiMnPCO7 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: 10.17188/1731363
title: Materials Data on CaCO4 by Materials Project

description: CaCO4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. In the second Ca site, Ca is bonded to seven O atoms to form corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.51 Å. In the third Ca site, Ca is bonded to seven O atoms to form distorted corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one C atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two Ca and one C atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one C atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one C atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one C atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Ca and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Ca and one C atom.
DOI: 10.17188/1731364
title: Materials Data on Pr2Zn5Pb by Materials Project

description: Pr2Zn5Pb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to thirteen Zn and two equivalent Pb atoms. There are a spread of Pr–Zn bond distances ranging from 3.13–3.34 Å. Both Pr–Pb bond lengths are 3.40 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to ten Zn and four equivalent Pb atoms. There are a spread of Pr–Zn bond distances ranging from 3.27–3.70 Å. All Pr–Pb bond lengths are 3.35 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Pr and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.91 Å. In the second Zn site, Zn is bonded in a distorted single-bond geometry to five Pr, three equivalent Zn, and one Pb atom. The Zn–Pb bond length is 2.78 Å. In the third Zn site, Zn is bonded in a distorted single-bond geometry to five Pr, four equivalent Zn, and one Pb atom. The Zn–Pb bond length is 2.71 Å. Pb is bonded in a 9-coordinate geometry to six Pr and three Zn atoms.
DOI: 10.17188/1731365
title: Materials Data on KCeFeMoO6 by Materials Project

description: CeKFeMoO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.45 Å. Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.14–2.54 Å. Mo6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 2.01–2.18 Å. Fe2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ce3+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ce3+, one Mo6+, and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ce3+, one Mo6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ce3+, one Fe2+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Ce3+, one Mo6+, and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ce3+, and one Mo6+ atom.
DOI: 10.17188/1731366
title: Materials Data on K3NiO2 by Materials Project

description: K3NiO2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent O2- atoms to form a mixture of corner and edge-sharing KO4 tetrahedra. All K–O bond lengths are 2.81 Å. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.53 Å. Ni1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.80 Å. O2- is bonded to five K1+ and one Ni1+ atom to form a mixture of distorted corner and edge-sharing OK5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1731367
title: Materials Data on VOF3 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