cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743462
title: Materials Data on Na2Ca(CO3)2 by Materials Project

description: Na2Ca(CO3)2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.68 Å) and three longer (2.78 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.36 Å) Na–O bond lengths. Ca2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are six shorter (2.63 Å) and three longer (2.84 Å) Ca–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one C4+ atom.
DOI: 10.17188/1743464
title: Materials Data on FeB2P2(HO4)3 by Materials Project

description: FeB2P2(HO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are two shorter (1.96 Å) and four longer (2.04 Å) Fe–O bond lengths. B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of B–O bond distances ranging from 1.44–1.58 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.32 Å. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one B and one H atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one B and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Fe, one B, and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe, one P, and one H atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom.
DOI: 10.17188/1743465
title: Materials Data on Na2CoP2O7 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: 10.17188/1743466
title: Materials Data on PmNdGa2 by Materials Project

description: PmNdGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pm–Ga bond lengths are 3.20 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Nd–Ga bond lengths are 3.20 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Nd atoms.
DOI: 10.17188/1743467
title: Materials Data on NaMoP2O7 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: 10.17188/1743468
title: Materials Data on Li4Ti4Co5O18 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: 10.17188/1743469
title: Materials Data on CsV(MoO4)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: 10.17188/1743470
title: Materials Data on PmPrIr2 by Materials Project

description: PmPrIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Pm–Ir bond lengths are 3.08 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Pr–Ir bond lengths are 3.08 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Pr atoms.
DOI: 10.17188/1743471
title: Materials Data on Cd(N2O3)2 by Materials Project

description: (Cd)2N2(NO2)6 is Cyanogen Chloride-like structured and crystallizes in the cubic Pm-3 space group. The structure is zero-dimensional and consists of one ammonia molecule; one cadmium molecule; and three hydroxylamine, n-hydroxy- molecules.
DOI: 10.17188/1743472
title: Materials Data on Ti3CoSn2(PO4)6 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: 10.17188/1743473
title: Materials Data on Mn(HO)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: 10.17188/1743474
title: Materials Data on TeC6(I3N)2 by Materials Project

description: C6Te(NI3)2 is Copper structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four C6Te(NI3)2 clusters. C+2.33+ is bonded in a distorted single-bond geometry to one N3- and one I1- atom. The C–N bond length is 1.39 Å. The C–I bond length is 2.41 Å. N3- is bonded in a trigonal planar geometry to three equivalent C+2.33+ atoms. Te2- is bonded in an octahedral geometry to six equivalent I1- atoms. All Te–I bond lengths are 2.99 Å. I1- is bonded in a water-like geometry to one C+2.33+ and one Te2- atom.
DOI: 10.17188/1743475
title: Materials Data on MgTiSiO5 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: 10.17188/1743476
title: Materials Data on Tb3Ni19B10 by Materials Project

description: TbTb2Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two terbium molecules and one Tb2Ni19B10 framework. In the Tb2Ni19B10 framework, Tb3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Tb–B bond distances ranging from 2.79–2.92 Å. There are seven inequivalent Ni+1.11+ sites. In the first Ni+1.11+ site, Ni+1.11+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.26 Å. In the second Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.05 Å) and two longer (2.13 Å) Ni–B bond lengths. In the third Ni+1.11+ site, Ni+1.11+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.10 Å) and two longer (2.31 Å) Ni–B bond lengths. In the fourth Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.03 Å) and two longer (2.12 Å) Ni–B bond lengths. In the fifth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of distorted edge, corner, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.14–2.33 Å. In the sixth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of edge, corner, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.08–2.16 Å. In the seventh Ni+1.11+ site, Ni+1.11+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.17 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Tb3+, six Ni+1.11+, and one B3- atom. The B–B bond length is 2.02 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Tb3+, seven Ni+1.11+, and one B3- atom. The B–B bond length is 1.81 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to one Tb3+ and eight Ni+1.11+ atoms.
DOI: 10.17188/1743477
title: Materials Data on Li3Fe2(PO4)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: 10.17188/1743479
title: Materials Data on Rb2U(PdSe2)3 by Materials Project

description: Rb2U(PdSe2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.45 Å) and four longer (3.46 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.79–4.02 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.82 Å) and two longer (2.84 Å) U–Se bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.51 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+, one U4+, and two Pd2+ atoms. In the second Se2- site, Se2- is bonded to three Rb1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted edge, face, and corner-sharing SeRb3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 28–79°.
DOI: 10.17188/1743481
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: 10.17188/1743482
title: Materials Data on Eu(AgGe)2 by Materials Project

description: Eu(AgGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Ag and eight equivalent Ge atoms. All Eu–Ag bond lengths are 3.53 Å. All Eu–Ge bond lengths are 3.35 Å. Ag is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Ge atoms. All Ag–Ge bond lengths are 2.68 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Ag, and one Ge atom. The Ge–Ge bond length is 2.46 Å.
DOI: 10.17188/1743483
title: Materials Data on MnPO3 by Materials Project

description: MnPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.41 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.71 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Mn2+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom.
DOI: 10.17188/1743484
title: Materials Data on Ba2NaLaTi4O12 by Materials Project

description: NaBa2LaTi4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.78 Å) and four longer (2.81 Å) Na–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with four equivalent BaO12 cuboctahedra, corners with four equivalent LaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.88 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.81 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent Ba2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1743485
title: Materials Data on Dy2Fe17C by Materials Project

description: Dy2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Dy–Fe bond distances ranging from 3.02–3.31 Å. The Dy–C bond length is 2.50 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.75 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.55 Å. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded to three equivalent Dy and nine Fe atoms to form FeDy3Fe9 cuboctahedra that share corners with twelve FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with six FeDy3Fe9 cuboctahedra, faces with seven FeDy3Fe9 cuboctahedra, and a faceface with one CDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are two shorter (2.42 Å) and two longer (2.46 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.84 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.49 Å. In the sixth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four equivalent FeDy3Fe9 cuboctahedra, and faces with eight FeDy3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. In the seventh Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with twelve FeDy3Fe9 cuboctahedra, edges with four equivalent FeDy3Fe9 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with ten FeDy2Fe10 cuboctahedra and faces with eight FeDy2Fe10 cuboctahedra.
DOI: 10.17188/1743486
title: Materials Data on V2Ni(HO2)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: 10.17188/1743487
title: Materials Data on SmSn3Ru by Materials Project

description: SmRuSn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All Sm–Ru bond lengths are 3.46 Å. All Sm–Sn bond lengths are 3.42 Å. In the second Sm site, Sm is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Sm–Sn bond lengths are 3.42 Å. Ru is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.69 Å. Sn is bonded in a 2-coordinate geometry to four Sm, two equivalent Ru, and three equivalent Sn atoms. There are one shorter (3.05 Å) and two longer (3.18 Å) Sn–Sn bond lengths.
DOI: 10.17188/1743488
title: Materials Data on LaMgTiS4 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: 10.17188/1743490
title: Materials Data on Zr3Se4 by Materials Project

description: Zr3Se4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.68 Å) and four longer (2.73 Å) Zr–Se bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are four shorter (2.77 Å) and two longer (2.83 Å) Zr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SeZr5 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms.
DOI: 10.17188/1743491
title: Materials Data on CsTb2Cl7 by Materials Project

description: CsTb2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.59–3.85 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing TbCl7 pentagonal bipyramids. There are a spread of Tb–Cl bond distances ranging from 2.71–2.80 Å. In the second Tb3+ site, Tb3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing TbCl7 pentagonal bipyramids. There are a spread of Tb–Cl bond distances ranging from 2.72–2.75 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Tb3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Tb3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Tb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Tb3+ atoms.