cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743078
title: Materials Data on W3NO9 by Materials Project

description: (WO3)6N2 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional and consists of two ammonia molecules and one WO3 framework. In the WO3 framework, W5+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms.
DOI: 10.17188/1743079
title: Materials Data on Ta3B4W3 by Materials Project

description: Ta3W3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to six W and four B atoms. There are a spread of Ta–W bond distances ranging from 2.77–2.80 Å. There are a spread of Ta–B bond distances ranging from 2.47–2.50 Å. In the second Ta site, Ta is bonded in a distorted hexagonal planar geometry to six B atoms. There are four shorter (2.42 Å) and two longer (2.48 Å) Ta–B bond lengths. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to four equivalent Ta and six B atoms. There are four shorter (2.43 Å) and two longer (2.47 Å) W–B bond lengths. In the second W site, W is bonded in a 10-coordinate geometry to four equivalent Ta and six B atoms. There are a spread of W–B bond distances ranging from 2.39–2.47 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to two equivalent Ta, six W, and one B atom. The B–B bond length is 1.93 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Ta, four equivalent W, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to four Ta, four W, and one B atom. The B–B bond length is 1.96 Å.
DOI: 10.17188/1743081
title: Materials Data on DyAl3Ni2 by Materials Project

description: DyNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Dy–Ni bond lengths are 3.12 Å. There are six shorter (3.18 Å) and six longer (3.30 Å) Dy–Al bond lengths. In the second Dy site, Dy is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Dy–Ni bond lengths are 2.83 Å. Ni is bonded in a 9-coordinate geometry to three Dy and six Al atoms. There are four shorter (2.48 Å) and two longer (2.50 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and four equivalent Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy and four equivalent Ni atoms.
DOI: 10.17188/1743082
title: Materials Data on CeY(AlPd)2 by Materials Project

description: CeY(PdAl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.02 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.03 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.97–3.03 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Y–Pd bond distances ranging from 2.99–3.01 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five Pd and six Al atoms. There are a spread of Y–Pd bond distances ranging from 2.98–3.03 Å. There are two shorter (3.23 Å) and four longer (3.31 Å) Y–Al bond lengths. In the third Y site, Y is bonded in a 5-coordinate geometry to five Pd atoms. There are three shorter (3.00 Å) and two longer (3.02 Å) Y–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four Ce, two equivalent Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.81–2.84 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce, four Y, and three Al atoms. There are two shorter (2.80 Å) and one longer (2.82 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Ce, two equivalent Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.81–2.83 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce, four Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.80–2.82 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two Ce, one Y, and six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.66–2.69 Å. In the sixth Pd site, Pd is bonded in a 9-coordinate geometry to one Ce, two Y, and six Al atoms. There are two shorter (2.65 Å) and four longer (2.67 Å) Pd–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y and four Pd atoms. In the third Al site, Al is bonded in a 4-coordinate geometry to two equivalent Y and four Pd atoms. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the fifth Al site, Al is bonded in a 4-coordinate geometry to two equivalent Y and four Pd atoms. In the sixth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms.
DOI: 10.17188/1743083
title: Materials Data on Cr4(SeS)3 by Materials Project

description: Cr4(SeS)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of corner and edge-sharing CrSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. All Cr–Se bond lengths are 2.52 Å. All Cr–S bond lengths are 2.41 Å. In the second Cr3+ site, Cr3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of corner and face-sharing CrSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Cr–Se bond lengths are 2.56 Å. All Cr–S bond lengths are 2.36 Å. In the third Cr3+ site, Cr3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of corner, edge, and face-sharing CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Se bond lengths are 2.54 Å. All Cr–S bond lengths are 2.42 Å. In the fourth Cr3+ site, Cr3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of corner, edge, and face-sharing CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–Se bond lengths are 2.52 Å. All Cr–S bond lengths are 2.35 Å. Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ atoms.
DOI: 10.17188/1743084
title: Materials Data on Zr2Ir by Materials Project

description: Zr2Ir crystallizes in the cubic Fd-3m 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 Ir atoms. All Zr–Ir bond lengths are 2.84 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Ir atoms. There are two shorter (2.74 Å) and two longer (3.21 Å) Zr–Ir bond lengths. Ir is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1743085
title: Materials Data on NaSr4(FeAs)10 by Materials Project

description: NaSr4(FeAs)10 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Na–As bond lengths are 3.28 Å. Sr2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Sr–As bond distances ranging from 3.25–3.32 Å. There are two inequivalent Fe+2.10+ sites. In the first Fe+2.10+ site, Fe+2.10+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. In the second Fe+2.10+ site, Fe+2.10+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Sr2+, and four Fe+2.10+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Fe+2.10+ atoms.
DOI: 10.17188/1743086
title: Materials Data on LiFe(PO3)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: 10.17188/1743087
title: Materials Data on Li2TiCr3O8 by Materials Project

description: Li2TiCr3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There is one shorter (1.98 Å) and three longer (2.01 Å) Li–O bond length. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Ti–O bond lengths are 1.99 Å. Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.01 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Cr+3.33+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with twelve OLiCr3 trigonal pyramids and edges with three equivalent OLiTiCr2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cr+3.33+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCr2 trigonal pyramids.
DOI: 10.17188/1743088
title: Materials Data on LaMg6Bi by Materials Project

description: Mg6LaBi 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 La, and two equivalent Bi atoms to form MgLa2Mg8Bi2 cuboctahedra that share corners with four equivalent LaMg10Bi2 cuboctahedra, corners with four equivalent BiLa2Mg10 cuboctahedra, corners with ten equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent LaMg10Bi2 cuboctahedra, edges with two equivalent BiLa2Mg10 cuboctahedra, faces with two equivalent LaMg10Bi2 cuboctahedra, faces with two equivalent BiLa2Mg10 cuboctahedra, and faces with four equivalent MgLa2Mg8Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.29 Å. There are one shorter (3.45 Å) and one longer (3.59 Å) Mg–La bond lengths. There are one shorter (3.47 Å) and one longer (3.57 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg, two equivalent La, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.32 Å. Both Mg–La bond lengths are 3.40 Å. Both Mg–Bi bond lengths are 3.35 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.19 Å. Both Mg–La bond lengths are 3.40 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.40 Å. La is bonded to ten Mg and two equivalent Bi atoms to form distorted LaMg10Bi2 cuboctahedra that share corners with four equivalent BiLa2Mg10 cuboctahedra, corners with six equivalent LaMg10Bi2 cuboctahedra, corners with eight equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent BiLa2Mg10 cuboctahedra, edges with four equivalent MgLa2Mg8Bi2 cuboctahedra, faces with two equivalent LaMg10Bi2 cuboctahedra, faces with two equivalent BiLa2Mg10 cuboctahedra, and faces with four equivalent MgLa2Mg8Bi2 cuboctahedra. Both La–Bi bond lengths are 3.19 Å. Bi is bonded to ten Mg and two equivalent La atoms to form distorted BiLa2Mg10 cuboctahedra that share corners with four equivalent LaMg10Bi2 cuboctahedra, corners with six equivalent BiLa2Mg10 cuboctahedra, corners with eight equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent LaMg10Bi2 cuboctahedra, edges with four equivalent MgLa2Mg8Bi2 cuboctahedra, faces with two equivalent LaMg10Bi2 cuboctahedra, faces with two equivalent BiLa2Mg10 cuboctahedra, and faces with four equivalent MgLa2Mg8Bi2 cuboctahedra.
DOI: 10.17188/1743089
title: Materials Data on Na3VO3 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: 10.17188/1743091
title: Materials Data on GdBi3 by Materials Project

description: GdBi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Bi atoms to form a mixture of corner and face-sharing GdBi12 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.60 Å) Gd–Bi bond lengths. Bi is bonded in a 4-coordinate geometry to four equivalent Gd atoms.
DOI: 10.17188/1743092
title: Materials Data on K2CuBiCl6 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: 10.17188/1743093
title: Materials Data on Li8CoO5F 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: 10.17188/1743094
title: Materials Data on Ba(ZnGe)2 by Materials Project

description: Ba(ZnGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Ge atoms. All Ba–Zn bond lengths are 3.52 Å. All Ba–Ge bond lengths are 3.50 Å. Zn is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing ZnBa4Ge4 tetrahedra. All Zn–Ge bond lengths are 2.66 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.65 Å.
DOI: 10.17188/1743095
title: Materials Data on Ba3WO6 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: 10.17188/1743096
title: Materials Data on Sc2TlZn by Materials Project

description: Sc2ZnTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms. All Sc–Zn bond lengths are 3.02 Å. All Sc–Tl bond lengths are 3.02 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1743097
title: Materials Data on LiVPO5 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: 10.17188/1743098
title: Materials Data on LaYCd2 by Materials Project

description: LaYCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaYCd2 ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Cd atoms. Both La–Cd bond lengths are 3.18 Å. Y is bonded in a linear geometry to two equivalent Cd atoms. Both Y–Cd bond lengths are 3.16 Å. Cd is bonded in a linear geometry to one La and one Y atom.
DOI: 10.17188/1743099
title: Materials Data on CaTi(SiO3)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: 10.17188/1743100
title: Materials Data on Li4Mn3V2Cu3O16 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: 10.17188/1743101
title: Materials Data on RuN3(Cl2O)2 by Materials Project

description: RuOCl4N2NO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four nitroxyl molecules, and four RuOCl4 clusters. In each RuOCl4 cluster, Ru5+ is bonded in a distorted square pyramidal geometry to one O2- and four Cl1- atoms. The Ru–O bond length is 1.72 Å. There are a spread of Ru–Cl bond distances ranging from 2.32–2.37 Å. O2- is bonded in a single-bond geometry to one Ru5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom.
DOI: 10.17188/1743102
title: Materials Data on Mn2Be3Tl2F12 by Materials Project

description: Be3Mn2Tl2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Mn–F bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.95–3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Tl–F bond distances ranging from 3.00–3.33 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+, one Mn2+, and one Tl1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+, one Mn2+, and three Tl1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Be2+, one Mn2+, and two Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Be2+, one Mn2+, and one Tl1+ atom.
DOI: 10.17188/1743103
title: Materials Data on Be2NiRu by Materials Project

description: Be2RuNi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2RuNi ribbons oriented in the (0, 1, 0) direction. Be is bonded in a linear geometry to one Ru and one Ni atom. The Be–Ru bond length is 2.10 Å. The Be–Ni bond length is 2.07 Å. Ru is bonded in a linear geometry to two equivalent Be atoms. Ni is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1743104
title: Materials Data on V2CoO6 by Materials Project

description: CoV2O6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.12 Å. Co2+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Co2+ atoms.
DOI: 10.17188/1743105
title: Materials Data on HoScAl2 by Materials Project

description: HoScAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ho–Al bond lengths are 3.01 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Sc–Al bond lengths are 3.01 Å. Al is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Sc atoms.