cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689095
title: Materials Data on CuAu4 by Materials Project

description: Au4Cu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Au+0.25- sites. In the first Au+0.25- site, Au+0.25- is bonded in a 12-coordinate geometry to three equivalent Au+0.25- and three equivalent Cu1+ atoms. All Au–Au bond lengths are 2.97 Å. All Au–Cu bond lengths are 2.68 Å. In the second Au+0.25- site, Au+0.25- is bonded to twelve Au+0.25- atoms to form a mixture of corner, edge, and face-sharing AuAu12 cuboctahedra. There are six shorter (2.93 Å) and three longer (2.95 Å) Au–Au bond lengths. Cu1+ is bonded in a distorted hexagonal planar geometry to six equivalent Au+0.25- atoms.
DOI: 10.17188/1689096
title: Materials Data on LiVSb by Materials Project

description: LiVSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with six equivalent LiSb6 octahedra, corners with twelve equivalent VSb4 tetrahedra, edges with twelve equivalent LiSb6 octahedra, and faces with four equivalent VSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Sb bond lengths are 3.21 Å. V2+ is bonded to four equivalent Sb3- atoms to form VSb4 tetrahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent VSb4 tetrahedra, and faces with four equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All V–Sb bond lengths are 2.78 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Li1+ and four equivalent V2+ atoms.
DOI: 10.17188/1689097
title: Materials Data on Tb3Dy by Materials Project

description: DyTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Tb atoms to form DyTb12 cuboctahedra that share corners with four equivalent DyTb12 cuboctahedra, corners with eight equivalent TbTb8Dy4 cuboctahedra, edges with eight equivalent DyTb12 cuboctahedra, edges with sixteen equivalent TbTb8Dy4 cuboctahedra, faces with four equivalent DyTb12 cuboctahedra, and faces with fourteen TbTb8Dy4 cuboctahedra. All Dy–Tb bond lengths are 3.56 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Dy and eight Tb atoms to form TbTb8Dy4 cuboctahedra that share corners with twelve equivalent TbTb8Dy4 cuboctahedra, edges with eight equivalent DyTb12 cuboctahedra, edges with sixteen TbTb8Dy4 cuboctahedra, faces with four equivalent DyTb12 cuboctahedra, and faces with fourteen TbTb8Dy4 cuboctahedra. All Tb–Tb bond lengths are 3.56 Å. In the second Tb site, Tb is bonded to four equivalent Dy and eight equivalent Tb atoms to form TbTb8Dy4 cuboctahedra that share corners with four equivalent TbTb8Dy4 cuboctahedra, corners with eight equivalent DyTb12 cuboctahedra, edges with twenty-four TbTb8Dy4 cuboctahedra, faces with six equivalent DyTb12 cuboctahedra, and faces with twelve TbTb8Dy4 cuboctahedra.
DOI: 10.17188/1689099
title: Materials Data on Cr3H by Materials Project

description: (Cr)2CrH crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Cr sheets oriented in the (0, 0, 1) direction and two CrH sheets oriented in the (0, 0, 1) direction. In each Cr sheet, Cr is bonded in a distorted square co-planar geometry to four equivalent Cr atoms. All Cr–Cr bond lengths are 2.25 Å. In each CrH sheet, Cr is bonded in a square co-planar geometry to four equivalent H atoms. All Cr–H bond lengths are 2.25 Å. H is bonded in a square co-planar geometry to four equivalent Cr atoms.
DOI: 10.17188/1689100
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form distorted CeSe6 octahedra that share corners with two CeSe5 trigonal bipyramids, edges with three CeSe5 trigonal bipyramids, and an edgeedge with one CeSe4 trigonal pyramid. There are a spread of Ce–Se bond distances ranging from 2.76–2.96 Å. In the second Ce4+ site, Ce4+ is bonded to five Se2- atoms to form CeSe5 trigonal bipyramids that share a cornercorner with one CeSe6 octahedra, corners with two equivalent CeSe5 trigonal bipyramids, corners with two equivalent CeSe4 trigonal pyramids, and an edgeedge with one CeSe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ce–Se bond distances ranging from 2.72–2.88 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form CeSe4 trigonal pyramids that share corners with four CeSe5 trigonal bipyramids and an edgeedge with one CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.69–2.79 Å. In the fourth Ce4+ site, Ce4+ is bonded to five Se2- atoms to form CeSe5 trigonal bipyramids that share a cornercorner with one CeSe6 octahedra, corners with two equivalent CeSe5 trigonal bipyramids, corners with two equivalent CeSe4 trigonal pyramids, and edges with two equivalent CeSe6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ce–Se bond distances ranging from 2.69–2.89 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a T-shaped geometry to three Ce4+ atoms.
DOI: 10.17188/1689102
title: Materials Data on LiMn2(PO4)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: 10.17188/1689103
title: Materials Data on Cs2PdBr6 by Materials Project

description: Cs2PdBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with four equivalent PdBr6 octahedra. All Cs–Br bond lengths are 3.89 Å. Pd4+ is bonded to six equivalent Br1- atoms to form PdBr6 octahedra that share faces with eight equivalent CsBr12 cuboctahedra. All Pd–Br bond lengths are 2.52 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pd4+ atom.
DOI: 10.17188/1689104
title: Materials Data on K by Materials Project

description: K crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight K atoms. There are a spread of K–K bond distances ranging from 4.48–4.78 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight K atoms. Both K–K bond lengths are 4.54 Å.
DOI: 10.17188/1689105
title: Materials Data on Li6VFe3(PO4)6 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: 10.17188/1689106
title: Materials Data on K2TcC2S4NO4 by Materials Project

description: K2TcC2NS4O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.51 Å. There are a spread of K–O bond distances ranging from 2.76–2.90 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two S2- and four O2- atoms. There are one shorter (3.50 Å) and one longer (3.51 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.89–3.04 Å. Tc1+ is bonded in a 1-coordinate geometry to one N5+ and four S2- atoms. The Tc–N bond length is 1.65 Å. There are a spread of Tc–S bond distances ranging from 2.39–2.41 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.78 Å. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.78 Å) and one longer (1.83 Å) C–S bond length. The C–O bond length is 1.22 Å. N5+ is bonded in a single-bond geometry to one Tc1+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Tc1+, one C4+, and one O2- atom. The S–O bond length is 1.53 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Tc1+, and one C4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Tc1+ and one O2- atom. The S–O bond length is 1.54 Å. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Tc1+, and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2- atom.
DOI: 10.17188/1689107
title: Materials Data on Co3Sn2 by Materials Project

description: Co3Sn2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 11-coordinate geometry to five Co and six Sn atoms. There are a spread of Co–Co bond distances ranging from 2.50–2.76 Å. There are three shorter (2.74 Å) and three longer (2.76 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to six equivalent Co and five Sn atoms to form a mixture of distorted corner and face-sharing CoCo6Sn5 trigonal bipyramids. There are three shorter (2.44 Å) and two longer (2.53 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Co atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Co atoms.
DOI: 10.17188/1689108
title: Materials Data on Be2CoH6(NF4)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: 10.17188/1689109
title: Materials Data on Mg3Ga3N5 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: 10.17188/1689110
title: Materials Data on LiGe3 by Materials Project

description: LiGe3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Ge atoms to form a mixture of edge, corner, and face-sharing LiGe12 cuboctahedra. There are four shorter (2.89 Å) and eight longer (2.98 Å) Li–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Li atoms to form a mixture of distorted edge and corner-sharing GeLi4 cuboctahedra. In the second Ge site, Ge is bonded in a square co-planar geometry to four equivalent Li atoms.
DOI: 10.17188/1689111
title: Materials Data on Mn3B7BrO13 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: 10.17188/1689112
title: Materials Data on Li2MnCr3O8 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: 10.17188/1689113
title: Materials Data on AlMo3Se2ClO8 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: 10.17188/1689114
title: Materials Data on Li2Fe2(SiO3)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: 10.17188/1689115
title: Materials Data on Al2TcPd by Materials Project

description: TcPdAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tc is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Tc–Al bond lengths are 2.64 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.64 Å. Al is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Pd atoms.
DOI: 10.17188/1689116
title: Materials Data on Rb3SbF6 by Materials Project

description: Rb3SbF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.00 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are four shorter (2.86 Å) and two longer (3.09 Å) Rb–F bond lengths. In the third Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are two shorter (2.86 Å) and four longer (2.96 Å) Rb–F bond lengths. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.21 Å) and two longer (2.22 Å) Sb–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Sb3+ atom.
DOI: 10.17188/1689117
title: Materials Data on K3Mg2Cl7 by Materials Project

description: K3Mg2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.56 Å. In the second K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with eight equivalent MgCl6 octahedra. There are eight shorter (3.53 Å) and four longer (3.55 Å) K–Cl bond lengths. Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with five equivalent MgCl6 octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–Cl bond distances ranging from 2.49–2.54 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four K1+ and two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded to five equivalent K1+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing ClK5Mg octahedra. The corner-sharing octahedral tilt angles are 9°. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1689118
title: Materials Data on Na2TmMoPO8 by Materials Project

description: Na2TmMoPO8 is Esseneite-derived structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.93 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.26–2.42 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Tm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Tm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Tm3+, and one Mo6+ atom.
DOI: 10.17188/1689119
title: Materials Data on CeMg3 by Materials Project

description: Mg3Ce is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form distorted MgCe4Mg8 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe4Mg8 cuboctahedra, edges with six equivalent CeMg12 cuboctahedra, edges with twelve MgCe4Mg8 cuboctahedra, faces with four equivalent CeMg12 cuboctahedra, and faces with sixteen MgCe4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.47 Å. There are two shorter (3.28 Å) and two longer (3.41 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form distorted MgCe4Mg8 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe4Mg8 cuboctahedra, edges with six equivalent CeMg12 cuboctahedra, edges with twelve MgCe4Mg8 cuboctahedra, faces with four equivalent CeMg12 cuboctahedra, and faces with sixteen MgCe4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. There are two shorter (3.28 Å) and two longer (3.41 Å) Mg–Ce bond lengths. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve MgCe4Mg8 cuboctahedra, edges with eighteen MgCe4Mg8 cuboctahedra, faces with eight equivalent CeMg12 cuboctahedra, and faces with twelve MgCe4Mg8 cuboctahedra.
DOI: 10.17188/1689120
title: Materials Data on YbSnO3 by Materials Project

description: YbSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb2+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Yb–O bond lengths are 2.85 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1689121
title: Materials Data on Nd2Si3Ni by Materials Project

description: Nd2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to three equivalent Ni and nine Si atoms to form a mixture of edge and face-sharing NdSi9Ni3 cuboctahedra. All Nd–Ni bond lengths are 3.10 Å. There are three shorter (3.10 Å) and six longer (3.21 Å) Nd–Si bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Ni–Si bond lengths are 2.35 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Si–Si bond lengths are 2.35 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms.
DOI: 10.17188/1689122
title: Materials Data on PW3 by Materials Project

description: W3P crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded in a 2-coordinate geometry to two equivalent P atoms. Both W–P bond lengths are 2.53 Å. In the second W site, W is bonded in a distorted bent 120 degrees geometry to two equivalent P atoms. Both W–P bond lengths are 2.44 Å. In the third W site, W is bonded in a 4-coordinate geometry to four equivalent P atoms. All W–P bond lengths are 2.51 Å. P is bonded in a 8-coordinate geometry to eight W atoms.