cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747510
title: Materials Data on Na2Ca2(SiO3)3 by Materials Project

description: Na2Ca2Si3O9 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.90 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and a faceface with one CaO6 octahedra. There are three shorter (2.44 Å) and three longer (2.46 Å) Na–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.99 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one NaO6 octahedra. There are three shorter (2.29 Å) and three longer (2.35 Å) Ca–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ca2+, and two Si4+ atoms.
DOI: 10.17188/1747511
title: Materials Data on Sr(HoS2)2 by Materials Project

description: Sr(HoS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.09–3.29 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Ho–S bond distances ranging from 2.70–2.76 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Ho–S bond distances ranging from 2.68–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Ho3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Ho3 square pyramids. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three Ho3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Ho3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Ho3 trigonal bipyramids.
DOI: 10.17188/1747513
title: Materials Data on BaNa2(Ge4O9)2 by Materials Project

description: Na2Ba(Ge4O9)2 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.87 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. There are seven inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.93 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.91 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fifth Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.88 Å) and three longer (1.91 Å) Ge–O bond length. In the sixth Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.94 Å. In the seventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There is two shorter (1.77 Å) and two longer (1.82 Å) Ge–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and two Ge4+ atoms to form distorted corner-sharing ONa2Ge2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two Ge4+ atoms.
DOI: 10.17188/1747514
title: Materials Data on Ce(WO4)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: 10.17188/1747515
title: Materials Data on CrFeN2 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: 10.17188/1747516
title: Materials Data on Li4Mn3NiO8 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: 10.17188/1747517
title: Materials Data on LiSbPt2 by Materials Project

description: LiPt2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiPt2Sb ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Li–Pt bond lengths are 2.66 Å. Pt2- is bonded in a linear geometry to one Li1+ and one Sb3+ atom. The Pt–Sb bond length is 2.39 Å. Sb3+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1747518
title: Materials Data on Ga3Rh by Materials Project

description: RhGa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rh is bonded to twelve equivalent Ga atoms to form RhGa12 cuboctahedra that share corners with six equivalent RhGa12 cuboctahedra, corners with twelve equivalent GaGa8Rh4 cuboctahedra, edges with eighteen equivalent GaGa8Rh4 cuboctahedra, faces with eight equivalent RhGa12 cuboctahedra, and faces with twelve equivalent GaGa8Rh4 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.90 Å) Rh–Ga bond lengths. Ga is bonded to four equivalent Rh and eight equivalent Ga atoms to form distorted GaGa8Rh4 cuboctahedra that share corners with four equivalent RhGa12 cuboctahedra, corners with fourteen equivalent GaGa8Rh4 cuboctahedra, edges with six equivalent RhGa12 cuboctahedra, edges with twelve equivalent GaGa8Rh4 cuboctahedra, faces with four equivalent RhGa12 cuboctahedra, and faces with sixteen equivalent GaGa8Rh4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.64–2.94 Å.
DOI: 10.17188/1747519
title: Materials Data on NbIr3 by Materials Project

description: Ir3Nb is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded to twelve Ir atoms to form NbIr12 cuboctahedra that share corners with six equivalent NbIr12 cuboctahedra, corners with twelve IrNb4Ir8 cuboctahedra, edges with eighteen IrNb4Ir8 cuboctahedra, faces with eight equivalent NbIr12 cuboctahedra, and faces with twelve IrNb4Ir8 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.80 Å) Nb–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Nb and eight Ir atoms to form distorted IrNb4Ir8 cuboctahedra that share corners with four equivalent NbIr12 cuboctahedra, corners with fourteen IrNb4Ir8 cuboctahedra, edges with six equivalent NbIr12 cuboctahedra, edges with twelve IrNb4Ir8 cuboctahedra, faces with four equivalent NbIr12 cuboctahedra, and faces with sixteen IrNb4Ir8 cuboctahedra. There are six shorter (2.75 Å) and two longer (2.84 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to four equivalent Nb and eight equivalent Ir atoms to form distorted IrNb4Ir8 cuboctahedra that share corners with four equivalent NbIr12 cuboctahedra, corners with fourteen IrNb4Ir8 cuboctahedra, edges with six equivalent NbIr12 cuboctahedra, edges with twelve equivalent IrNb4Ir8 cuboctahedra, faces with four equivalent NbIr12 cuboctahedra, and faces with sixteen IrNb4Ir8 cuboctahedra.
DOI: 10.17188/1747520
title: Materials Data on Ni(NO4)2 by Materials Project

description: Ni(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ni(NO4)2 sheet oriented in the (1, 0, 0) direction. Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.76–2.22 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ni and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom.
DOI: 10.17188/1747522
title: Materials Data on Sb6O13 by Materials Project

description: Sb6O13 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Sb–O bond distances ranging from 1.96–2.00 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sb+4.33+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sb+4.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb+4.33+ atoms.
DOI: 10.17188/1747523
title: Materials Data on Li2TiCuO4 by Materials Project

description: Li2TiCuO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (2.16 Å) and four longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.07 Å) and four longer (2.12 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is two shorter (1.93 Å) and four longer (2.02 Å) Ti–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.03 Å) and four longer (2.14 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OLi3TiCu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form OLi3Ti2Cu octahedra that share corners with six equivalent OLi3Ti2Cu octahedra and edges with twelve OLi3TiCu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1747525
title: Materials Data on KTa2O6 by Materials Project

description: KTa2O6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K is bonded in a hexagonal planar geometry to six O atoms. There are two shorter (2.75 Å) and four longer (2.76 Å) K–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the third O site, O is bonded in a 2-coordinate geometry to one K and two Ta atoms.
DOI: 10.17188/1747526
title: Materials Data on TaBr5 by Materials Project

description: TaBr5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six TaBr5 clusters. Ta5+ is bonded to six Br1- atoms to form edge-sharing TaBr6 octahedra. There are a spread of Ta–Br bond distances ranging from 2.44–2.73 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1747527
title: Materials Data on Hf2Cr4Si5 by Materials Project

description: Hf2Cr4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Hf4+ is bonded to seven Si4- atoms to form a mixture of corner, edge, and face-sharing HfSi7 pentagonal bipyramids. There are a spread of Hf–Si bond distances ranging from 2.62–2.79 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 8-coordinate geometry to two equivalent Cr3+ and six Si4- atoms. Both Cr–Cr bond lengths are 2.46 Å. There are a spread of Cr–Si bond distances ranging from 2.45–2.55 Å. In the second Cr3+ site, Cr3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.41–2.80 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Hf4+ and five Cr3+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Hf4+, four equivalent Cr3+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.46 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to one Hf4+, six Cr3+, and three equivalent Si4- atoms. There are one shorter (2.34 Å) and two longer (2.71 Å) Si–Si bond lengths.
DOI: 10.17188/1747528
title: Materials Data on TiCo3O8 by Materials Project

description: TiCo3O8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CoO6 octahedra and edges with three CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Co4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Co4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Co4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Co4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Co4+ atoms.