cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711320
title: Materials Data on LuAlNi by Materials Project

description: LuNiAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Ni and six equivalent Al atoms. There are four shorter (2.80 Å) and one longer (2.88 Å) Lu–Ni bond lengths. There are two shorter (3.04 Å) and four longer (3.13 Å) Lu–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Al atoms. All Ni–Al bond lengths are 2.51 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Al atoms. All Ni–Al bond lengths are 2.69 Å. Al is bonded in a 12-coordinate geometry to six equivalent Lu, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.87 Å.
DOI: 10.17188/1711321
title: Materials Data on HfTiC2 by Materials Project

description: HfTiC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent C4- atoms to form HfC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent HfC6 octahedra, and edges with six equivalent TiC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Hf–C bond lengths are 2.29 Å. Ti4+ is bonded to six equivalent C4- atoms to form TiC6 octahedra that share corners with six equivalent HfC6 octahedra, edges with six equivalent HfC6 octahedra, and edges with six equivalent TiC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ti–C bond lengths are 2.21 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Ti4+ atoms to form a mixture of corner and edge-sharing CHf3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1711323
title: Materials Data on NaCr2O4 by Materials Project

description: NaCr2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.39 Å) and four longer (2.52 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.44 Å) and four longer (2.55 Å) Na–O bond lengths. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are four shorter (2.00 Å) and two longer (2.02 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three Cr+3.50+ atoms to form distorted ONa2Cr3 trigonal bipyramids that share corners with five equivalent ONa2Cr3 trigonal bipyramids, corners with two equivalent ONaCr3 trigonal pyramids, edges with four equivalent ONa2Cr3 trigonal bipyramids, and edges with two equivalent ONaCr3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Cr+3.50+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Cr+3.50+ atoms to form distorted ONaCr3 trigonal pyramids that share corners with four equivalent ONa2Cr3 trigonal bipyramids, corners with three equivalent ONaCr3 trigonal pyramids, and edges with four equivalent ONa2Cr3 trigonal bipyramids.
DOI: 10.17188/1711324
title: Materials Data on VSnRh2 by Materials Project

description: VRh2Sn crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. V is bonded in a 8-coordinate geometry to eight equivalent Rh and two equivalent Sn atoms. All V–Rh bond lengths are 2.74 Å. Both V–Sn bond lengths are 2.92 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.74 Å. Sn is bonded in a 10-coordinate geometry to two equivalent V and eight equivalent Rh atoms.
DOI: 10.17188/1711439
title: Materials Data on LiFeSi3O8 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: 10.17188/1711440
title: Materials Data on CeAsO3 by Materials Project

description: CeAsO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.87 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.74 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.77 Å) and two longer (1.81 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one As3+ atom. In the second O2- site, O2- is bonded to three equivalent Ce3+ and one As3+ atom to form a mixture of distorted edge and corner-sharing OCe3As tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one As3+ atom.
DOI: 10.17188/1711441
title: Materials Data on Nd3(AgSn)4 by Materials Project

description: Nd3(AgSn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to six Sn atoms to form distorted edge-sharing NdSn6 octahedra. There are four shorter (3.27 Å) and two longer (3.36 Å) Nd–Sn bond lengths. In the second Nd site, Nd is bonded in a 12-coordinate geometry to six equivalent Ag and six Sn atoms. There are four shorter (3.32 Å) and two longer (3.45 Å) Nd–Ag bond lengths. There are two shorter (3.38 Å) and four longer (3.42 Å) Nd–Sn bond lengths. Ag is bonded in a 12-coordinate geometry to three equivalent Nd, one Ag, and four Sn atoms. The Ag–Ag bond length is 2.90 Å. There are a spread of Ag–Sn bond distances ranging from 2.78–2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Nd and six equivalent Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Nd, two equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.88 Å.
DOI: 10.17188/1711442
title: Materials Data on LiMn3O5F 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: 10.17188/1711443
title: Materials Data on Yb6Al43V4 by Materials Project

description: Yb6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one V, and fifteen Al atoms. The Yb–Yb bond length is 3.41 Å. The Yb–V bond length is 3.55 Å. There are a spread of Yb–Al bond distances ranging from 3.08–3.46 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.54–2.69 Å. In the second V site, V is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.81 Å) V–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.92 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one V, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.84 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to one Yb, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.99 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.12 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one V, and nine Al atoms. There are two shorter (2.90 Å) and two longer (2.97 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.01 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra.
DOI: 10.17188/1711444
title: Materials Data on Na3NiBPO7 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: 10.17188/1711445
title: Materials Data on KNb3F9 by Materials Project

description: KNb3F9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 3.21–3.26 Å. There are four inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are two shorter (2.12 Å) and four longer (2.16 Å) Nb–F bond lengths. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. There are two shorter (2.10 Å) and four longer (2.15 Å) Nb–F bond lengths. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. There are two shorter (2.10 Å) and four longer (2.15 Å) Nb–F bond lengths. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of Nb–F bond distances ranging from 2.12–2.16 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.67+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.67+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms.
DOI: 10.17188/1711446
title: Materials Data on Li5Mn2P2(CO7)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: 10.17188/1711447
title: Materials Data on Y3VCo8 by Materials Project

description: Y3VCo8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to three equivalent V and fifteen Co atoms. All Y–V bond lengths are 2.92 Å. There are three shorter (2.92 Å) and twelve longer (3.16 Å) Y–Co bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Y–Co bond distances ranging from 2.89–3.03 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Y–Co bond distances ranging from 2.89–3.04 Å. V is bonded in a 12-coordinate geometry to three equivalent Y and nine Co atoms. There are a spread of V–Co bond distances ranging from 2.39–2.92 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to five Y, one V, and six Co atoms to form a mixture of distorted edge, face, and corner-sharing CoY5VCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.53 Å. In the second Co site, Co is bonded to five Y, one V, and six Co atoms to form a mixture of distorted edge, face, and corner-sharing CoY5VCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.57 Å. In the third Co site, Co is bonded to six Y and six Co atoms to form CoY6Co6 cuboctahedra that share corners with fifteen CoY3V3Co6 cuboctahedra, edges with six equivalent CoY6Co6 cuboctahedra, and faces with nineteen CoY5VCo6 cuboctahedra. In the fourth Co site, Co is bonded to three equivalent Y, three equivalent V, and six Co atoms to form CoY3V3Co6 cuboctahedra that share corners with fifteen CoY5VCo6 cuboctahedra, edges with six equivalent CoY3V3Co6 cuboctahedra, and faces with nineteen CoY5VCo6 cuboctahedra.
DOI: 10.17188/1711448
title: Materials Data on Ca2ZnP2(H2O5)2 by Materials Project

description: Ca2ZnP2(H2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.67 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one P5+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one Zn2+, and two H1+ atoms.
DOI: 10.17188/1711449
title: Materials Data on Na7(WO3)13 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: 10.17188/1711450
title: Materials Data on NaSi5N7 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: 10.17188/1711451
title: Materials Data on Mn(CuTe)2 by Materials Project

description: Mn(CuTe)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 9-coordinate geometry to three equivalent Cu1+ and six Te2- atoms. All Mn–Cu bond lengths are 2.64 Å. There are three shorter (2.95 Å) and three longer (3.06 Å) Mn–Te bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to two equivalent Mn2+ and four Te2- atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent Te2- atoms. All Cu–Te bond lengths are 2.57 Å. In the third Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent Te2- atoms. All Cu–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms.
DOI: 10.17188/1711452
title: Materials Data on Sr2Ti2Bi2OF2 by Materials Project

description: Sr2Ti2Bi2OF2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent F atoms. All Sr–Bi bond lengths are 3.51 Å. All Sr–F bond lengths are 2.51 Å. Ti is bonded in a linear geometry to four equivalent Bi and two equivalent O atoms. All Ti–Bi bond lengths are 2.98 Å. Both Ti–O bond lengths are 2.06 Å. Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Ti atoms. O is bonded in a square co-planar geometry to four equivalent Ti atoms. F is bonded to four equivalent Sr atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra.
DOI: 10.17188/1711453
title: Materials Data on Li3Fe4(BO3)4 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: 10.17188/1711454
title: Materials Data on Ac3Zn by Materials Project

description: Ac3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to eight Ac and four equivalent Zn atoms to form distorted AcAc8Zn4 cuboctahedra that share corners with twelve equivalent AcAc8Zn4 cuboctahedra, edges with eight equivalent AcAc8Zn4 cuboctahedra, edges with eight equivalent ZnAc12 cuboctahedra, faces with four equivalent ZnAc12 cuboctahedra, and faces with ten equivalent AcAc8Zn4 cuboctahedra. There are four shorter (3.64 Å) and four longer (3.79 Å) Ac–Ac bond lengths. All Ac–Zn bond lengths are 3.79 Å. In the second Ac site, Ac is bonded in a distorted square co-planar geometry to eight equivalent Ac and four equivalent Zn atoms. All Ac–Zn bond lengths are 3.64 Å. Zn is bonded to twelve Ac atoms to form ZnAc12 cuboctahedra that share corners with four equivalent ZnAc12 cuboctahedra, edges with eight equivalent ZnAc12 cuboctahedra, edges with sixteen equivalent AcAc8Zn4 cuboctahedra, faces with four equivalent ZnAc12 cuboctahedra, and faces with eight equivalent AcAc8Zn4 cuboctahedra.
DOI: 10.17188/1711455
title: Materials Data on NaZnAsO4 by Materials Project

description: NaZnAsO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and corners with six equivalent AsO4 tetrahedra. There are three shorter (2.47 Å) and three longer (2.55 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.46 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–73°. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–63°. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom.
DOI: 10.17188/1711456
title: Materials Data on Mn3Zn2O8 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