cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739802
title: Materials Data on Ho(Al5Re)2 by Materials Project

description: Ho(ReAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.40 Å) and two longer (3.52 Å) Ho–Re bond lengths. There are a spread of Ho–Al bond distances ranging from 3.06–3.51 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Ho–Al bond distances ranging from 3.05–3.29 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to one Ho and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.56–2.80 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.74 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Re, and four Al atoms. There are two shorter (2.73 Å) and two longer (3.08 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Ho, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.14 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.05 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Ho, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–3.11 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Ho, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.04 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Ho, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.97 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Ho, two equivalent Re, and eight Al atoms. There are two shorter (2.76 Å) and two longer (3.05 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Ho, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.90 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Ho, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.72 Å. In the tenth Al site, Al is bonded in a 2-coordinate geometry to one Ho, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.97 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Ho, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Ho, two Re, and four Al atoms.
DOI: 10.17188/1739803
title: Materials Data on Sc3Ga by Materials Project

description: Sc3Ga is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to eight equivalent Sc and four equivalent Ga atoms to form distorted ScSc8Ga4 cuboctahedra that share corners with four equivalent GaSc12 cuboctahedra, corners with fourteen equivalent ScSc8Ga4 cuboctahedra, edges with six equivalent GaSc12 cuboctahedra, edges with twelve equivalent ScSc8Ga4 cuboctahedra, faces with four equivalent GaSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Ga4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.03–3.21 Å. There are two shorter (3.06 Å) and two longer (3.12 Å) Sc–Ga bond lengths. Ga is bonded to twelve equivalent Sc atoms to form GaSc12 cuboctahedra that share corners with six equivalent GaSc12 cuboctahedra, corners with twelve equivalent ScSc8Ga4 cuboctahedra, edges with eighteen equivalent ScSc8Ga4 cuboctahedra, faces with eight equivalent GaSc12 cuboctahedra, and faces with twelve equivalent ScSc8Ga4 cuboctahedra.
DOI: 10.17188/1739804
title: Materials Data on Rb2EuAuCl6 by Materials Project

description: Rb2EuAuCl6 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 Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent EuCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Rb–Cl bond lengths are 3.83 Å. Eu3+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.74 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent EuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.68 Å. Cl1- is bonded to four equivalent Rb1+, one Eu3+, and one Au1+ atom to form a mixture of distorted edge, corner, and face-sharing ClRb4EuAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1739805
title: Materials Data on Nd2MgCd by Materials Project

description: MgNd2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. All Mg–Nd bond lengths are 3.35 Å. Nd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Nd–Cd bond lengths are 3.35 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1739806
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and ten Si atoms. The Mg–Mg bond length is 3.23 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.25 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.12 Å) and one longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–3.19 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. The Mg–Mg bond length is 3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.69–3.17 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.98 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.82 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.48 Å) and two longer (2.58 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.51 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. There are one shorter (2.44 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. The Si–Si bond length is 2.46 Å. In the eighth Si site, Si is bonded in a distorted pentagonal bipyramidal geometry to three Mg and four Si atoms.
DOI: 10.17188/1739807
title: Materials Data on Sr2ZnSn by Materials Project

description: Sr2ZnSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2ZnSn ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to one Zn and one Sn atom. The Sr–Zn bond length is 3.46 Å. The Sr–Sn bond length is 3.16 Å. Zn is bonded in a linear geometry to two equivalent Sr atoms. Sn is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1739809
title: Materials Data on Zr5Sb3Ru by Materials Project

description: Zr5RuSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.06 Å. In the second Zr site, Zr is bonded to two equivalent Ru and five equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing ZrSb5Ru2 pentagonal bipyramids. Both Zr–Ru bond lengths are 2.68 Å. There are a spread of Zr–Sb bond distances ranging from 3.02–3.19 Å. Ru is bonded to six equivalent Zr atoms to form face-sharing RuZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1739810
title: Materials Data on Al4Te3N2 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: 10.17188/1739812
title: Materials Data on K2HgAsBr6 by Materials Project

description: K2HgAsBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All K–Br bond lengths are 3.96 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.92 Å. As2+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.68 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Hg2+, and one As2+ atom.
DOI: 10.17188/1739813
title: Materials Data on Ta9As2O25 by Materials Project

description: Ta9As2O25 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Ta–O bond distances ranging from 1.86–2.34 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four TaO6 octahedra, corners with two equivalent AsO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Ta–O bond distances ranging from 1.87–2.33 Å. As+2.50+ is bonded to four equivalent O2- atoms to form distorted AsO4 tetrahedra that share corners with four equivalent TaO6 octahedra and edges with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. All As–O bond lengths are 2.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent As+2.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. The O–Ta bond length is 1.86 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. The O–Ta bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. There is one shorter (1.86 Å) and one longer (2.02 Å) O–Ta bond length. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms.
DOI: 10.17188/1739814
title: Materials Data on Li5V3P8O29 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: 10.17188/1739815
title: Materials Data on LaY(Co4B)2 by Materials Project

description: LaY(Co4B)2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to two equivalent Y and six equivalent Co atoms. Both La–Y bond lengths are 3.43 Å. All La–Co bond lengths are 2.91 Å. Y is bonded in a 12-coordinate geometry to two equivalent La, twelve equivalent Co, and six equivalent B atoms. All Y–Co bond lengths are 2.90 Å. All Y–B bond lengths are 2.91 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.47 Å. Both Co–B bond lengths are 2.04 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Co atoms. B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms.
DOI: 10.17188/1739816
title: Materials Data on Si2TcRu by Materials Project

description: TcRuSi2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TcRuSi2 ribbons oriented in the (1, 0, 0) direction. Tc3- is bonded in a linear geometry to two equivalent Si atoms. Both Tc–Si bond lengths are 2.31 Å. Ru3+ is bonded in a linear geometry to two equivalent Si atoms. Both Ru–Si bond lengths are 2.27 Å. Si is bonded in a linear geometry to one Tc3- and one Ru3+ atom.
DOI: 10.17188/1739817
title: Materials Data on Na3Zr by Materials Project

description: Na3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Zr atoms to form distorted NaNa8Zr4 cuboctahedra that share corners with twelve equivalent NaNa8Zr4 cuboctahedra, edges with eight equivalent ZrNa12 cuboctahedra, edges with sixteen equivalent NaNa8Zr4 cuboctahedra, faces with four equivalent ZrNa12 cuboctahedra, and faces with fourteen equivalent NaNa8Zr4 cuboctahedra. All Na–Na bond lengths are 3.45 Å. All Na–Zr bond lengths are 3.45 Å. Zr is bonded to twelve equivalent Na atoms to form ZrNa12 cuboctahedra that share corners with twelve equivalent ZrNa12 cuboctahedra, edges with twenty-four equivalent NaNa8Zr4 cuboctahedra, faces with six equivalent ZrNa12 cuboctahedra, and faces with twelve equivalent NaNa8Zr4 cuboctahedra.
DOI: 10.17188/1739818
title: Materials Data on RbTlI3 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: 10.17188/1739819
title: Materials Data on Li4Ti4Mn(Fe2O9)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: 10.17188/1739820
title: Materials Data on Cr3FeO6 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: 10.17188/1739821
title: Materials Data on C20Cl18O by Materials Project

description: (C)4CO(CCl)14CCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two carbon tetrachloride molecules, twenty-eight chloromethane molecules, two formaldehyde molecules, and eight methane molecules.
DOI: 10.17188/1739822
title: Materials Data on TiFeO4 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: 10.17188/1739823
title: Materials Data on MnFe4Si3 by Materials Project

description: MnFe4Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mn2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.37–2.59 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 8-coordinate geometry to two equivalent Fe+2.50+ and six Si4- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Fe–Fe bond lengths. There are a spread of Fe–Si bond distances ranging from 2.36–2.39 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.32–2.57 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.32–2.58 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.58 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Fe+2.50+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Fe+2.50+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Fe+2.50+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Fe+2.50+ atoms.
DOI: 10.17188/1739824
title: Materials Data on Li4Fe(TeO4)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: 10.17188/1739826
title: Materials Data on Sr2TlCl5 by Materials Project

description: Sr2TlCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.99–3.14 Å. In the second Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form distorted edge-sharing SrCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.89–3.07 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.08–3.67 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Sr2+ and two equivalent Tl1+ atoms to form distorted ClSr2Tl2 tetrahedra that share corners with four equivalent ClSr3Tl2 square pyramids, corners with six ClSr2Tl2 tetrahedra, an edgeedge with one ClSr3Tl2 square pyramid, and an edgeedge with one ClSr2Tl2 tetrahedra. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded to three Sr2+ and two equivalent Tl1+ atoms to form distorted ClSr3Tl2 square pyramids that share corners with eight ClSr2Tl2 tetrahedra, edges with two equivalent ClSr3Tl2 square pyramids, and edges with two ClSr2Tl2 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form distorted ClSr4 tetrahedra that share corners with four equivalent ClSr3Tl2 square pyramids, corners with six ClSr2Tl2 tetrahedra, an edgeedge with one ClSr3Tl2 square pyramid, and an edgeedge with one ClSr4 tetrahedra.
DOI: 10.17188/1739827
title: Materials Data on Li4V3Cr2O10 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: 10.17188/1739828
title: Materials Data on Li8Mn5Fe3(BO3)8 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: 10.17188/1739829
title: Materials Data on Ba3(BiN2)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