cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700018
title: Materials Data on LiSiPO5 by Materials Project

description: LiSiPO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.15 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent SiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.71–1.92 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Si4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1700020
title: Materials Data on VO2 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: 10.17188/1700021
title: Materials Data on La3VH3O8 by Materials Project

description: La3VH3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.65 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.62 Å. V4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.98 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one V4+ atom to form a mixture of distorted corner and edge-sharing OLa3V tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one V4+ atom to form a mixture of distorted corner and edge-sharing OLa3V tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one H1+ atom.
DOI: 10.17188/1700022
title: Materials Data on Ho8Sb3O8 by Materials Project

description: Ho8Sb3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 3-coordinate geometry to four Sb+2.67- and three O2- atoms. There are a spread of Ho–Sb bond distances ranging from 3.26–3.46 Å. There are a spread of Ho–O bond distances ranging from 2.21–2.23 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. Both Ho–Sb bond lengths are 3.21 Å. There are a spread of Ho–O bond distances ranging from 2.22–2.43 Å. In the third Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. Both Ho–Sb bond lengths are 3.25 Å. There are three shorter (2.21 Å) and one longer (2.31 Å) Ho–O bond lengths. In the fourth Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to four Sb+2.67- and four O2- atoms. There are a spread of Ho–Sb bond distances ranging from 3.30–3.50 Å. There are a spread of Ho–O bond distances ranging from 2.20–2.32 Å. There are two inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Ho3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Ho3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ho3+ atoms.
DOI: 10.17188/1700023
title: Materials Data on HfNi3 by Materials Project

description: HfNi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with six equivalent HfNi12 cuboctahedra, corners with twelve NiHf4Ni8 cuboctahedra, edges with eighteen NiHf4Ni8 cuboctahedra, faces with eight equivalent HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. There are six shorter (2.63 Å) and six longer (2.68 Å) Hf–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Hf and eight equivalent Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with fourteen equivalent NiHf4Ni8 cuboctahedra, edges with six equivalent HfNi12 cuboctahedra, edges with twelve equivalent NiHf4Ni8 cuboctahedra, faces with four equivalent HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.78 Å. In the second Ni site, Ni is bonded to four equivalent Hf and eight equivalent Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six equivalent HfNi12 cuboctahedra, edges with twelve equivalent NiHf4Ni8 cuboctahedra, faces with four equivalent HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.78 Å.
DOI: 10.17188/1700025
title: Materials Data on Fe3(OF2)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: 10.17188/1700026
title: Materials Data on Li3Mn(PO4)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: 10.17188/1700027
title: Materials Data on Co2SnC8SeO8 by Materials Project

description: (Co(CO)4)2SnSe crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of thirty-two Co(CO)4 clusters and eight SnSe clusters. In each Co(CO)4 cluster, Co2+ is bonded in a trigonal pyramidal geometry to four C+1.25+ atoms. There is two shorter (1.77 Å) and two longer (1.78 Å) Co–C bond length. There are four inequivalent C+1.25+ sites. In the first C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In each SnSe cluster, Sn4+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both Sn–Se bond lengths are 2.60 Å. Se2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms.
DOI: 10.17188/1700028
title: Materials Data on Li4Ti3V3O12 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: 10.17188/1700029
title: Materials Data on Li2NiP2O7 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: 10.17188/1700031
title: Materials Data on TaCr3(CuS4)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: 10.17188/1700033
title: Materials Data on Zr2Te4Cl2O11 by Materials Project

description: Zr2Te4O11Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.06–2.33 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.04–2.34 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.85–1.97 Å. There are one shorter (2.87 Å) and one longer (3.32 Å) Te–Cl bond lengths. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.10 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.85–1.97 Å. The Te–Cl bond length is 2.84 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. The Te–Cl bond length is 3.31 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Te4+ atoms.
DOI: 10.17188/1700034
title: Materials Data on Mg3Fe10O13 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: 10.17188/1700035
title: Materials Data on ThSiRu2C by Materials Project

description: ThRu2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. All Th–Si bond lengths are 3.16 Å. All Th–C bond lengths are 2.74 Å. Ru2+ is bonded to three equivalent Si4- and one C4- atom to form a mixture of distorted edge and corner-sharing RuSi3C tetrahedra. All Ru–Si bond lengths are 2.52 Å. The Ru–C bond length is 1.90 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Th4+ and six equivalent Ru2+ atoms. C4- is bonded to four equivalent Th4+ and two equivalent Ru2+ atoms to form a mixture of edge and corner-sharing CTh4Ru2 octahedra. The corner-sharing octahedral tilt angles are 25°.
DOI: 10.17188/1700037
title: Materials Data on Pu3Ta by Materials Project

description: Pu3Ta is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded to eight equivalent Pu and four equivalent Ta atoms to form PuPu8Ta4 cuboctahedra that share corners with twelve equivalent PuPu8Ta4 cuboctahedra, edges with eight equivalent TaPu12 cuboctahedra, edges with sixteen equivalent PuPu8Ta4 cuboctahedra, faces with four equivalent TaPu12 cuboctahedra, and faces with fourteen equivalent PuPu8Ta4 cuboctahedra. All Pu–Pu bond lengths are 2.97 Å. All Pu–Ta bond lengths are 2.97 Å. Ta is bonded to twelve equivalent Pu atoms to form TaPu12 cuboctahedra that share corners with twelve equivalent TaPu12 cuboctahedra, edges with twenty-four equivalent PuPu8Ta4 cuboctahedra, faces with six equivalent TaPu12 cuboctahedra, and faces with twelve equivalent PuPu8Ta4 cuboctahedra.
DOI: 10.17188/1700038
title: Materials Data on Cd(ClO2)2 by Materials Project

description: (Cd2O5Cl4)2(O2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four oxygen molecules; four water molecules; and two Cd2O5Cl4 ribbons oriented in the (0, 0, 1) direction. In each Cd2O5Cl4 ribbon, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to one O and four Cl atoms to form edge-sharing CdCl4O square pyramids. The Cd–O bond length is 2.33 Å. There are a spread of Cd–Cl bond distances ranging from 2.58–2.60 Å. In the second Cd site, Cd is bonded to two O and four Cl atoms to form distorted edge-sharing CdCl4O2 octahedra. There are one shorter (2.79 Å) and one longer (2.81 Å) Cd–O bond lengths. There are two shorter (2.53 Å) and two longer (2.55 Å) Cd–Cl bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms.
DOI: 10.17188/1700039
title: Materials Data on Tm3Ga8Ir3 by Materials Project

description: Tm3Ir3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Ga atoms to form distorted face-sharing TmGa12 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.25 Å) Tm–Ga bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (2.96 Å) and two longer (2.98 Å) Tm–Ir bond lengths. There are four shorter (3.03 Å) and four longer (3.16 Å) Tm–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Tm and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.62 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to two equivalent Tm and six Ga atoms. There are two shorter (2.56 Å) and four longer (2.60 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Tm, three Ir, and three equivalent Ga atoms. There are two shorter (2.67 Å) and one longer (2.68 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Ir, and four Ga atoms. The Ga–Ga bond length is 2.53 Å.
DOI: 10.17188/1700040
title: Materials Data on SnO by Materials Project

description: SnO is Tetraauricupride structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SnO sheet oriented in the (0, 0, 1) direction. Sn2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.32 Å. O2- is bonded in a rectangular see-saw-like geometry to four equivalent Sn2+ atoms.
DOI: 10.17188/1700041
title: Materials Data on K2RbYI6 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: 10.17188/1700042
title: Materials Data on FeBiO3 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: 10.17188/1700043
title: Materials Data on LiMnAu2 by Materials Project

description: LiMnAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiMnAu2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Au atoms. Both Li–Au bond lengths are 2.57 Å. Mn is bonded in a linear geometry to two equivalent Au atoms. Both Mn–Au bond lengths are 2.52 Å. Au is bonded in a linear geometry to one Li and one Mn atom.
DOI: 10.17188/1700044
title: Materials Data on Hf2SiH by Materials Project

description: Hf2SiH is I4/mcm-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Hf is bonded in a distorted L-shaped geometry to four equivalent Si and two equivalent H atoms. All Hf–Si bond lengths are 2.79 Å. Both Hf–H bond lengths are 2.03 Å. Si is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent Si atoms. Both Si–Si bond lengths are 2.72 Å. H is bonded to four equivalent Hf atoms to form edge-sharing HHf4 tetrahedra.
DOI: 10.17188/1700045
title: Materials Data on TlGeO3 by Materials Project

description: TlGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl3+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Tl–O bond lengths are 2.73 Å. Ge3+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Tl3+ and two equivalent Ge3+ atoms.
DOI: 10.17188/1700046
title: Materials Data on Li12CrFe3P4(CO7)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: 10.17188/1700047
title: Materials Data on Yb3Cr by Materials Project

description: Yb3Cr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Yb and four equivalent Cr atoms to form a mixture of distorted edge, face, and corner-sharing YbYb4Cr4 tetrahedra. All Yb–Yb bond lengths are 3.41 Å. All Yb–Cr bond lengths are 3.41 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent Cr atoms. All Yb–Cr bond lengths are 3.94 Å. Cr is bonded in a body-centered cubic geometry to fourteen Yb atoms.
DOI: 10.17188/1700048
title: Materials Data on CoC2N3 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