cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687719
title: Materials Data on MgAu5 by Materials Project

description: MgAu5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg2+ is bonded to twelve Au+0.40- atoms to form a mixture of edge and face-sharing MgAu12 cuboctahedra. All Mg–Au bond lengths are 2.94 Å. There are two inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ atoms. In the second Au+0.40- site, Au+0.40- is bonded in a distorted water-like geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1687722
title: Materials Data on Mn3FeN3 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: 10.17188/1687724
title: Materials Data on Tm2Sc3Si4 by Materials Project

description: Tm2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Tm–Si bond distances ranging from 2.90–3.30 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.77–2.99 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.86 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tm, six Sc, and one Si atom. The Si–Si bond length is 2.53 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tm, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tm, four Sc, and one Si atom. The Si–Si bond length is 2.55 Å.
DOI: 10.17188/1687725
title: Materials Data on Li6AlFeO6 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: 10.17188/1687726
title: Materials Data on LiFe2(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: 10.17188/1687727
title: Materials Data on Zr2RePd by Materials Project

description: Zr2RePd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2RePd ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Re and one Pd atom. The Zr–Re bond length is 2.33 Å. The Zr–Pd bond length is 2.55 Å. Re is bonded in a linear geometry to two equivalent Zr atoms. Pd is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1687728
title: Materials Data on Mg5In by Materials Project

description: Mg5In crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with six equivalent InMg10In2 cuboctahedra, edges with twelve MgMg10In2 cuboctahedra, faces with three equivalent InMg10In2 cuboctahedra, and faces with seventeen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.23 Å. Both Mg–In bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with three equivalent InMg10In2 cuboctahedra, edges with fifteen MgMg10In2 cuboctahedra, faces with three equivalent InMg10In2 cuboctahedra, and faces with seventeen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.23 Å. Both Mg–In bond lengths are 3.21 Å. In the third Mg site, Mg is bonded to eleven Mg and one In atom to form distorted MgMg11In cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with four equivalent InMg10In2 cuboctahedra, edges with fourteen MgMg10In2 cuboctahedra, faces with four equivalent InMg10In2 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.23 Å. The Mg–In bond length is 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with three equivalent InMg10In2 cuboctahedra, edges with fifteen MgMg10In2 cuboctahedra, faces with three equivalent InMg10In2 cuboctahedra, and faces with seventeen MgMg10In2 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.23 Å) Mg–Mg bond lengths. Both Mg–In bond lengths are 3.19 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with two equivalent InMg10In2 cuboctahedra, edges with sixteen MgMg10In2 cuboctahedra, faces with five equivalent InMg10In2 cuboctahedra, and faces with fifteen MgMg10In2 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. All Mg–In bond lengths are 3.21 Å. In is bonded to ten Mg and two equivalent In atoms to form distorted InMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with eighteen MgMg10In2 cuboctahedra, faces with two equivalent InMg10In2 cuboctahedra, and faces with eighteen MgMg10In2 cuboctahedra. Both In–In bond lengths are 3.23 Å.
DOI: 10.17188/1687729
title: Materials Data on LiMn3(BO3)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: 10.17188/1687730
title: Materials Data on Ca3Ti2(Si2O7)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: 10.17188/1687731
title: Materials Data on NdNiRu by Materials Project

description: NdRuNi is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Ru and six equivalent Ni atoms. There are four shorter (3.12 Å) and two longer (3.17 Å) Nd–Ru bond lengths. There are four shorter (3.06 Å) and two longer (3.21 Å) Nd–Ni bond lengths. Ru is bonded to six equivalent Nd, two equivalent Ru, and four equivalent Ni atoms to form RuNd6Ni4Ru2 cuboctahedra that share corners with eight equivalent NiNd6Ni2Ru4 cuboctahedra, corners with ten equivalent RuNd6Ni4Ru2 cuboctahedra, edges with six equivalent RuNd6Ni4Ru2 cuboctahedra, faces with six equivalent RuNd6Ni4Ru2 cuboctahedra, and faces with twelve equivalent NiNd6Ni2Ru4 cuboctahedra. Both Ru–Ru bond lengths are 2.58 Å. All Ru–Ni bond lengths are 2.68 Å. Ni is bonded to six equivalent Nd, four equivalent Ru, and two equivalent Ni atoms to form NiNd6Ni2Ru4 cuboctahedra that share corners with eight equivalent RuNd6Ni4Ru2 cuboctahedra, corners with ten equivalent NiNd6Ni2Ru4 cuboctahedra, edges with six equivalent NiNd6Ni2Ru4 cuboctahedra, faces with six equivalent NiNd6Ni2Ru4 cuboctahedra, and faces with twelve equivalent RuNd6Ni4Ru2 cuboctahedra. Both Ni–Ni bond lengths are 2.66 Å.
DOI: 10.17188/1687732
title: Materials Data on Y2HgPd by Materials Project

description: Y2PdHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PdHg ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pd and one Hg atom. The Y–Pd bond length is 2.60 Å. The Y–Hg bond length is 2.92 Å. Pd is bonded in a linear geometry to two equivalent Y atoms. Hg is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1687733
title: Materials Data on MgSi2 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: 10.17188/1687734
title: Materials Data on RbMnH4Cl3O2 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: 10.17188/1687735
title: Materials Data on KSr2Nb4FeO15 by Materials Project

description: KSr2Nb4FeO15 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share faces with two equivalent KO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.79–2.92 Å. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.16 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent NbO6 octahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–41°. There are a spread of Nb–O bond distances ranging from 1.86–2.18 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Fe–O bond distances ranging from 1.88–2.05 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Nb atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Sr and two equivalent Nb atoms. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Nb atoms. In the fourth O site, O is bonded in a square co-planar geometry to two equivalent Sr and two equivalent Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Nb, and one Fe atom.
DOI: 10.17188/1687736
title: Materials Data on Fe2O3 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: 10.17188/1687737
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form distorted corner-sharing CeSe4 trigonal pyramids. There are a spread of Ce–Se bond distances ranging from 2.66–2.77 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1687738
title: Materials Data on BaNaN 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: 10.17188/1687739
title: Materials Data on AgBiSeS by Materials Project

description: BiAgSeS is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- and two equivalent S2- atoms to form AgSe4S2 octahedra that share corners with six equivalent AgSe4S2 octahedra, edges with four equivalent AgSe4S2 octahedra, and edges with eight equivalent BiSe2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Se bond lengths are 2.85 Å. Both Ag–S bond lengths are 2.96 Å. Bi3+ is bonded to two equivalent Se2- and four equivalent S2- atoms to form BiSe2S4 octahedra that share corners with six equivalent BiSe2S4 octahedra, edges with four equivalent BiSe2S4 octahedra, and edges with eight equivalent AgSe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Bi–Se bond lengths are 2.96 Å. All Bi–S bond lengths are 2.85 Å. Se2- is bonded to four equivalent Ag1+ and two equivalent Bi3+ atoms to form SeAg4Bi2 octahedra that share corners with six equivalent SeAg4Bi2 octahedra, edges with four equivalent SeAg4Bi2 octahedra, and edges with eight equivalent SAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to two equivalent Ag1+ and four equivalent Bi3+ atoms to form SAg2Bi4 octahedra that share corners with six equivalent SAg2Bi4 octahedra, edges with four equivalent SAg2Bi4 octahedra, and edges with eight equivalent SeAg4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1687740
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing CeSe6 pentagonal pyramids. All Ce–Se bond lengths are 2.91 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1687742
title: Materials Data on ErTlS2O9 by Materials Project

description: ErTlS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.46 Å. Tl3+ is bonded in a 1-coordinate geometry to one O2- atom. The Tl–O bond length is 2.75 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Er3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one S6+ atom.
DOI: 10.17188/1687743
title: Materials Data on Na3Ta by Materials Project

description: Na3Ta is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Ta atoms to form distorted NaNa8Ta4 cuboctahedra that share corners with twelve equivalent NaNa8Ta4 cuboctahedra, edges with eight equivalent NaNa8Ta4 cuboctahedra, edges with eight equivalent TaNa12 cuboctahedra, faces with four equivalent TaNa12 cuboctahedra, and faces with ten equivalent NaNa8Ta4 cuboctahedra. There are four shorter (3.34 Å) and four longer (3.48 Å) Na–Na bond lengths. All Na–Ta bond lengths are 3.48 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Ta atoms. All Na–Ta bond lengths are 3.34 Å. Ta is bonded to twelve Na atoms to form TaNa12 cuboctahedra that share corners with four equivalent TaNa12 cuboctahedra, edges with eight equivalent TaNa12 cuboctahedra, edges with sixteen equivalent NaNa8Ta4 cuboctahedra, faces with four equivalent TaNa12 cuboctahedra, and faces with eight equivalent NaNa8Ta4 cuboctahedra.
DOI: 10.17188/1687744
title: Materials Data on Ho2HfS5 by Materials Project

description: Ho2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.80–2.98 Å. Hf4+ is bonded to seven S2- atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.51–2.69 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ho3+ and two equivalent Hf4+ atoms to form distorted SHo2Hf2 trigonal pyramids that share corners with four equivalent SHo4Hf square pyramids, corners with four SHo4Hf trigonal bipyramids, corners with six equivalent SHo2Hf2 trigonal pyramids, an edgeedge with one SHo4Hf square pyramid, edges with four SHo4Hf trigonal bipyramids, and an edgeedge with one SHo2Hf2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Ho3+ and one Hf4+ atom to form distorted SHo4Hf trigonal bipyramids that share corners with five equivalent SHo4Hf square pyramids, corners with five SHo4Hf trigonal bipyramids, corners with four equivalent SHo2Hf2 trigonal pyramids, edges with two equivalent SHo4Hf square pyramids, edges with four equivalent SHo4Hf trigonal bipyramids, and edges with four equivalent SHo2Hf2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Ho3+ and one Hf4+ atom to form SHo4Hf square pyramids that share corners with nine SHo4Hf trigonal bipyramids, corners with eight equivalent SHo2Hf2 trigonal pyramids, edges with two equivalent SHo4Hf square pyramids, edges with three SHo4Hf trigonal bipyramids, edges with two equivalent SHo2Hf2 trigonal pyramids, and a faceface with one SHo4Hf trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Ho3+ and one Hf4+ atom to form distorted SHo4Hf trigonal bipyramids that share corners with four equivalent SHo4Hf square pyramids, corners with five SHo4Hf trigonal bipyramids, corners with four equivalent SHo2Hf2 trigonal pyramids, an edgeedge with one SHo4Hf square pyramid, edges with four equivalent SHo4Hf trigonal bipyramids, edges with four equivalent SHo2Hf2 trigonal pyramids, and a faceface with one SHo4Hf square pyramid.
DOI: 10.17188/1687745
title: Materials Data on ScTi4(NiSn)5 by Materials Project

description: ScTi4(NiSn)5 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.64 Å) and one longer (2.67 Å) Sc–Ni bond lengths. There are three shorter (3.02 Å) and three longer (3.06 Å) Sc–Sn bond lengths. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.57 Å) and one longer (2.59 Å) Ti–Ni bond lengths. There are three shorter (2.97 Å) and three longer (3.01 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Ti–Ni bond lengths. There are three shorter (2.96 Å) and three longer (3.00 Å) Ti–Sn bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.55 Å) and three longer (2.59 Å) Ti–Ni bond lengths. There are three shorter (2.98 Å) and three longer (2.99 Å) Ti–Sn bond lengths. In the fourth Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.55 Å) and three longer (2.60 Å) Ti–Ni bond lengths. There are three shorter (2.97 Å) and three longer (2.98 Å) Ti–Sn bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Ti, and four Sn atoms. There are one shorter (2.55 Å) and three longer (2.61 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. All Ni–Sn bond lengths are 2.58 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. There are one shorter (2.57 Å) and three longer (2.58 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Ti, and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.75 Å) Ni–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and four Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and four Ni atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and four Ni atoms. In the fourth Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms.