cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652570
title: Materials Data on CeMg6Sn by Materials Project

description: Mg6CeSn 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 Ce, and two equivalent Sn atoms to form distorted MgCe2Mg8Sn2 cuboctahedra that share corners with four equivalent CeMg10Sn2 cuboctahedra, corners with four equivalent SnCe2Mg10 cuboctahedra, corners with ten equivalent MgCe2Mg8Sn2 cuboctahedra, edges with two equivalent MgCe2Mg8Sn2 cuboctahedra, edges with two equivalent CeMg10Sn2 cuboctahedra, edges with two equivalent SnCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Sn2 cuboctahedra, faces with two equivalent SnCe2Mg10 cuboctahedra, and faces with four equivalent MgCe2Mg8Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.26 Å. There are one shorter (3.35 Å) and one longer (3.41 Å) Mg–Ce bond lengths. There are one shorter (3.28 Å) and one longer (3.48 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.50 Å. Both Mg–Ce bond lengths are 3.28 Å. Both Mg–Sn bond lengths are 3.24 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to ten Mg and two equivalent Sn atoms. Both Mg–Mg bond lengths are 3.20 Å. Both Mg–Sn bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.25 Å. Ce is bonded to ten Mg and two equivalent Sn atoms to form distorted CeMg10Sn2 cuboctahedra that share corners with four equivalent SnCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Sn2 cuboctahedra, corners with eight equivalent MgCe2Mg8Sn2 cuboctahedra, edges with two equivalent SnCe2Mg10 cuboctahedra, edges with four equivalent MgCe2Mg8Sn2 cuboctahedra, faces with two equivalent CeMg10Sn2 cuboctahedra, faces with two equivalent SnCe2Mg10 cuboctahedra, and faces with four equivalent MgCe2Mg8Sn2 cuboctahedra. Both Ce–Sn bond lengths are 3.20 Å. Sn is bonded to ten Mg and two equivalent Ce atoms to form distorted SnCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Sn2 cuboctahedra, corners with six equivalent SnCe2Mg10 cuboctahedra, corners with eight equivalent MgCe2Mg8Sn2 cuboctahedra, edges with two equivalent CeMg10Sn2 cuboctahedra, edges with four equivalent MgCe2Mg8Sn2 cuboctahedra, faces with two equivalent CeMg10Sn2 cuboctahedra, faces with two equivalent SnCe2Mg10 cuboctahedra, and faces with four equivalent MgCe2Mg8Sn2 cuboctahedra.
DOI: 10.17188/1652574
title: Materials Data on Co3P2O9 by Materials Project

description: Co3P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, edges with two equivalent CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.98–2.27 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four PO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.74–2.24 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Co–O bond distances ranging from 1.90–2.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, corners with four equivalent CoO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to two equivalent Co+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom.
DOI: 10.17188/1652575
title: Materials Data on Nd2Ni2Sn by Materials Project

description: Nd2Ni2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are four shorter (3.03 Å) and two longer (3.04 Å) Nd–Ni bond lengths. There are two shorter (3.32 Å) and two longer (3.39 Å) Nd–Sn bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Nd, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.43 Å. Both Ni–Sn bond lengths are 2.76 Å. Sn is bonded to eight equivalent Nd and four equivalent Ni atoms to form a mixture of edge and face-sharing SnNd8Ni4 cuboctahedra.
DOI: 10.17188/1652576
title: Materials Data on KYb(SO5)2 by Materials Project

description: KYb(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.19 Å. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.50 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one K and one Yb atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Yb, and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one Yb, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Yb, and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Yb atom. In the ninth O site, O is bonded in a distorted linear geometry to one Yb and one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one S atom.
DOI: 10.17188/1652577
title: Materials Data on Zr4NiP by Materials Project

description: Zr4NiP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent P atoms. Both Zr–Ni bond lengths are 2.77 Å. Both Zr–P bond lengths are 2.78 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.68 Å. P is bonded in a 10-coordinate geometry to eight equivalent Zr atoms.
DOI: 10.17188/1652578
title: Materials Data on CsMg(BrO2)3 by Materials Project

description: CsMg(O2Br)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.00 Å) and two longer (3.45 Å) Cs–O bond lengths. Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.07 Å) Mg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.95 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.76 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Br3+ atom. The O–Br bond length is 1.70 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a linear geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms.
DOI: 10.17188/1652579
title: Materials Data on NaYHg2 by Materials Project

description: NaYHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaYHg2 ribbons oriented in the (0, 1, 0) direction. Na is bonded in a linear geometry to two equivalent Hg atoms. Both Na–Hg bond lengths are 3.08 Å. Y is bonded in a linear geometry to two equivalent Hg atoms. Both Y–Hg bond lengths are 3.20 Å. Hg is bonded in a linear geometry to one Na and one Y atom.
DOI: 10.17188/1652580
title: Materials Data on LiFe2P3O11 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: 10.17188/1652581
title: Materials Data on Cr5Te8 by Materials Project

description: Cr5Te8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.72 Å) and four longer (2.73 Å) Cr–Te bond lengths. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six equivalent Te2- atoms to form a mixture of face and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Te bond lengths are 2.75 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six equivalent Te2- atoms to form a mixture of edge and face-sharing CrTe6 octahedra. All Cr–Te bond lengths are 2.75 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.20+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms.
DOI: 10.17188/1652582
title: Materials Data on LiMgSb by Materials Project

description: LiMgSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with four equivalent MgSb4 tetrahedra, corners with twelve equivalent LiSb4 tetrahedra, and edges with six equivalent MgSb4 tetrahedra. All Li–Sb bond lengths are 2.89 Å. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with four equivalent LiSb4 tetrahedra, corners with twelve equivalent MgSb4 tetrahedra, and edges with six equivalent LiSb4 tetrahedra. All Mg–Sb bond lengths are 2.89 Å. Sb3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1652583
title: Materials Data on Na3Ca3Zr2Si4(O5F)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
DOI: 10.17188/1652584
title: Materials Data on MgFeWS4 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: 10.17188/1652585
title: Materials Data on MnCo3O8 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: 10.17188/1652586
title: Materials Data on YMg7 by Materials Project

description: Mg7Y crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with fourteen equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with sixteen MgY2Mg10 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eighteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.36 Å. Both Mg–Y bond lengths are 3.31 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with fourteen MgY2Mg10 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eighteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.35 Å. Both Mg–Y bond lengths are 3.23 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with eighteen MgY2Mg10 cuboctahedra, faces with six equivalent YMg12 cuboctahedra, and faces with fourteen MgY2Mg10 cuboctahedra. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with six equivalent YMg12 cuboctahedra, corners with twelve equivalent MgY2Mg10 cuboctahedra, edges with eighteen MgY2Mg10 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eighteen MgY2Mg10 cuboctahedra.
DOI: 10.17188/1652587
title: Materials Data on AmS 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: 10.17188/1652588
title: Materials Data on V2CrW by Materials Project

description: V2WCr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two V2WCr ribbons oriented in the (1, 0, 0) direction. V is bonded in a distorted linear geometry to one W and one Cr atom. The V–W bond length is 2.18 Å. The V–Cr bond length is 2.85 Å. W is bonded in a linear geometry to two equivalent V atoms. Cr is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1652589
title: Materials Data on Mg3Si2 by Materials Project

description: Mg3Si2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.93 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.91 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.20 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.18 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.91 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.91 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and one Si atom.
DOI: 10.17188/1652591
title: Materials Data on SiAg2 by Materials Project

description: Ag2Si is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six Ag2+ atoms. There are four shorter (2.74 Å) and two longer (2.78 Å) Ag–Ag bond lengths. In the second Ag2+ site, Ag2+ is bonded in a distorted q6 geometry to six Ag2+ and four equivalent Si4- atoms. There are two shorter (2.70 Å) and two longer (2.80 Å) Ag–Ag bond lengths. All Ag–Si bond lengths are 3.06 Å. In the third Ag2+ site, Ag2+ is bonded in a 10-coordinate geometry to six Ag2+ and four equivalent Si4- atoms. There are one shorter (2.73 Å) and one longer (2.87 Å) Ag–Ag bond lengths. There are two shorter (3.00 Å) and two longer (3.03 Å) Ag–Si bond lengths. Si4- is bonded in a 1-coordinate geometry to six Ag2+ and one Si4- atom. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1652592
title: Materials Data on Rb2CuNiF6 by Materials Project

description: Rb2NiCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NiF6 octahedra, and faces with four equivalent CuF6 octahedra. All Rb–F bond lengths are 2.92 Å. Ni2+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–F bond lengths are 2.02 Å. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Ni2+, and one Cu2+ atom.
DOI: 10.17188/1652593
title: Materials Data on LiTa2CuO6 by Materials Project

description: LiTa2CuO6 is pyrite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.31 Å) Li–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are three shorter (1.97 Å) and three longer (2.06 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are three shorter (1.95 Å) and three longer (2.09 Å) Ta–O bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.66 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing OLiTa2Cu tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ta5+, and one Cu1+ atom.
DOI: 10.17188/1652594
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: 10.17188/1652595
title: Materials Data on FeP(H2O3)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