cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279962
title: Materials Data on Sr3Nb2CoO9 by Materials Project

description: Sr3Nb2CoO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.94–2.00 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There is two shorter (1.98 Å) and four longer (1.99 Å) Co–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Nb5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Nb5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Nb5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Co2+ atom.
DOI: 10.17188/1279963
title: Materials Data on Os(CO)4 by Materials Project

description: Os(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve Os(CO)4 clusters. In four of the Os(CO)4 clusters, Os2- is bonded in a see-saw-like geometry to four C+2.50+ atoms. There is two shorter (1.91 Å) and two longer (1.96 Å) Os–C bond length. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In eight of the Os(CO)4 clusters, Os2- is bonded in a see-saw-like geometry to four C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.96 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom.
DOI: 10.17188/1279964
title: Materials Data on FePbC5N6O by Materials Project

description: FePbC5N6O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded in a distorted single-bond geometry to five C+3.20+ and one N3- atom. There is four shorter (1.92 Å) and one longer (1.94 Å) Fe–C bond length. The Fe–N bond length is 1.67 Å. Pb2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Pb–N bond distances ranging from 2.43–2.64 Å. There are three inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.15 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Pb2+ and one C+3.20+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one C+3.20+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one C+3.20+ atom. O2- is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1279965
title: Materials Data on Ce4Sn25Pt12 by Materials Project

description: Ce4Pt12Sn25 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce is bonded to six equivalent Pt and twelve Sn atoms to form distorted CeSn12Pt6 cuboctahedra that share faces with two equivalent SnSn12 cuboctahedra and faces with six equivalent CeSn12Pt6 cuboctahedra. All Ce–Pt bond lengths are 3.37 Å. There are six shorter (3.47 Å) and six longer (3.80 Å) Ce–Sn bond lengths. Pt is bonded in a 8-coordinate geometry to two equivalent Ce and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.63–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Ce, three equivalent Pt, and one Sn atom. The Sn–Sn bond length is 3.44 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Ce and three equivalent Pt atoms. In the third Sn site, Sn is bonded to twelve equivalent Sn atoms to form SnSn12 cuboctahedra that share faces with eight equivalent CeSn12Pt6 cuboctahedra.
DOI: 10.17188/1279966
title: Materials Data on K17In41 by Materials Project

description: K17In41 is gamma-brass-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to three equivalent K and twelve In atoms. All K–K bond lengths are 4.04 Å. There are a spread of K–In bond distances ranging from 3.49–3.80 Å. In the second K site, K is bonded in a 6-coordinate geometry to four K and twelve In atoms. There are two shorter (3.68 Å) and one longer (4.30 Å) K–K bond lengths. There are a spread of K–In bond distances ranging from 3.72–4.17 Å. In the third K site, K is bonded in a 12-coordinate geometry to twelve equivalent In atoms. All K–In bond lengths are 3.58 Å. There are five inequivalent In sites. In the first In site, In is bonded in a distorted q6 geometry to five K and six In atoms. There are a spread of In–In bond distances ranging from 2.96–3.15 Å. In the second In site, In is bonded in a 11-coordinate geometry to five K and six In atoms. There are a spread of In–In bond distances ranging from 3.07–3.47 Å. In the third In site, In is bonded in a 11-coordinate geometry to five K and six In atoms. Both In–In bond lengths are 3.24 Å. In the fourth In site, In is bonded in a tetrahedral geometry to four equivalent In atoms. All In–In bond lengths are 3.43 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to six equivalent K and seven In atoms.
DOI: 10.17188/1279967
title: Materials Data on Ba8Nb6CoO24 (SG:164) 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: 10.17188/1279973
title: Materials Data on Nd5Si4 by Materials Project

description: Nd5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded to six Si atoms to form a mixture of distorted face and corner-sharing NdSi6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Nd–Si bond distances ranging from 3.05–3.43 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Nd–Si bond distances ranging from 2.98–3.13 Å. In the third Nd site, Nd is bonded to six Si atoms to form a mixture of distorted edge, face, and corner-sharing NdSi6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Nd–Si bond distances ranging from 3.15–3.25 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Si–Si bond length is 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Nd and one Si atom. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1279974
title: Materials Data on ZnCu2GeS4 by Materials Project

description: Cu2ZnGeS4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Ge–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra.
DOI: 10.17188/1279975
title: Materials Data on Na2V2ZnO7 (SG:113) 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: 10.17188/1279977
title: Materials Data on Sr5(InBi3)2 by Materials Project

description: Sr5In2Bi6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded to six Bi atoms to form a mixture of edge and corner-sharing SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 25–45°. There are two shorter (3.40 Å) and four longer (3.41 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded to six Bi atoms to form a mixture of distorted edge, corner, and face-sharing SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Sr–Bi bond distances ranging from 3.46–3.49 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent In and seven Bi atoms. There are one shorter (3.79 Å) and one longer (3.80 Å) Sr–In bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.48–3.70 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent In and seven Bi atoms. There are one shorter (3.79 Å) and one longer (3.80 Å) Sr–In bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.48–3.70 Å. In the fifth Sr site, Sr is bonded to six Bi atoms to form a mixture of distorted edge, corner, and face-sharing SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Sr–Bi bond distances ranging from 3.45–3.49 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Sr and four Bi atoms. There are three shorter (3.00 Å) and one longer (3.13 Å) In–Bi bond lengths. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Sr and four Bi atoms. There are three shorter (3.00 Å) and one longer (3.13 Å) In–Bi bond lengths. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to four Sr and two equivalent In atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Sr, one In, and one Bi atom. The Bi–Bi bond length is 3.12 Å. In the third Bi site, Bi is bonded in a 6-coordinate geometry to four Sr and two equivalent In atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Sr, one In, and one Bi atom. In the fifth Bi site, Bi is bonded to six Sr and one In atom to form a mixture of distorted edge, corner, and face-sharing BiSr6In pentagonal bipyramids. In the sixth Bi site, Bi is bonded to six Sr and one In atom to form a mixture of distorted edge, corner, and face-sharing BiSr6In pentagonal bipyramids.
DOI: 10.17188/1279978
title: Materials Data on YbMn4(CuO4)3 (SG:204) 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: 10.17188/1279980
title: Materials Data on TmMn4(CuO4)3 (SG:204) 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: 10.17188/1279981
title: Materials Data on SmMn4(CuO4)3 (SG:204) 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: 10.17188/1279982
title: Materials Data on PrMn4(CuO4)3 (SG:204) 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: 10.17188/1279983
title: Materials Data on DyMn4(CuO4)3 (SG:204) 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: 10.17188/1279984
title: Materials Data on Sb16Te3 by Materials Project

description: Sb16Te3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of thirty-six antimony molecules and three Sb4Te3 sheets oriented in the (0, 0, 1) direction. In each Sb4Te3 sheet, there are two inequivalent Sb+0.38+ sites. In the first Sb+0.38+ site, Sb+0.38+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.23 Å) Sb–Te bond lengths. In the second Sb+0.38+ site, Sb+0.38+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 3.53 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Sb+0.38+ atoms to form a mixture of distorted corner and edge-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Te2- site, Te2- is bonded to six equivalent Sb+0.38+ atoms to form a mixture of corner and edge-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 5°.
DOI: 10.17188/1279985
title: Materials Data on Ca3Fe2(GeO4)3 (SG:230) 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: 10.17188/1279986
title: Materials Data on Nd2(Al3Co)3 by Materials Project

description: Nd2Co3Al9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Nd–Al bond distances ranging from 3.04–3.16 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.55–2.62 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.57–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Nd, three Co, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.89 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Co, and six Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Nd, three Co, and four Al atoms. Both Al–Al bond lengths are 2.96 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Co, and six Al atoms. The Al–Al bond length is 2.75 Å.
DOI: 10.17188/1279988
title: Materials Data on Er(CuTe)3 by Materials Project

description: ErCu3Te3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with four equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one ErTe6 octahedra, edges with four CuTe4 tetrahedra, and faces with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Er–Te bond distances ranging from 3.01–3.10 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one ErTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Cu–Te bond distances ranging from 2.59–2.74 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Cu–Te bond distances ranging from 2.62–2.65 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one ErTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Cu–Te bond distances ranging from 2.58–2.77 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Cu–Te bond distances ranging from 2.63–2.70 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Er3+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Er3+ and four Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Er3+ and four Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Er3+ and four Cu1+ atoms.