cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680154
title: Materials Data on CaVSi4H12O11 by Materials Project

description: CaVSi4O11(H2)6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twenty-eight hydrogen molecules and one CaVSi4O11 framework. In the CaVSi4O11 framework, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Ca–O bond lengths. V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. There are two inequivalent Si2+ sites. In the first Si2+ site, Si2+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si2+ site, Si2+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V2+, and one Si2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V2+, and one Si2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si2+ atoms.
DOI: 10.17188/1680155
title: Materials Data on NbCrN3 by Materials Project

description: CrNbN3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nb5+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are four shorter (2.07 Å) and four longer (2.65 Å) Nb–N bond lengths. Cr4+ is bonded in a 5-coordinate geometry to five N3- atoms. There is one shorter (1.74 Å) and four longer (1.91 Å) Cr–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Nb5+ and one Cr4+ atom. In the second N3- site, N3- is bonded to four equivalent Cr4+ atoms to form a mixture of distorted edge and corner-sharing NCr4 tetrahedra. In the third N3- site, N3- is bonded to four equivalent Nb5+ atoms to form a mixture of edge and corner-sharing NNb4 tetrahedra.
DOI: 10.17188/1680156
title: Materials Data on ScPb3 by Materials Project

description: ScPb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Pb atoms to form a mixture of corner and face-sharing ScPb12 cuboctahedra. There are six shorter (3.29 Å) and six longer (3.54 Å) Sc–Pb bond lengths. Pb is bonded in a 4-coordinate geometry to four equivalent Sc atoms.
DOI: 10.17188/1680157
title: Materials Data on Tl4BrCl3 by Materials Project

description: Tl4BrCl3 is Heusler-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.40 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both Tl–Br bond lengths are 3.45 Å. There are two shorter (3.37 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to four equivalent Br1- and four equivalent Cl1- atoms. All Tl–Br bond lengths are 3.41 Å. All Tl–Cl bond lengths are 3.42 Å. Br1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms.
DOI: 10.17188/1680159
title: Materials Data on AlCuNi2 by Materials Project

description: Ni2CuAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ni2CuAl ribbons oriented in the (1, 0, 0) direction. Ni is bonded in a linear geometry to one Cu and one Al atom. The Ni–Cu bond length is 2.29 Å. The Ni–Al bond length is 2.17 Å. Cu is bonded in a linear geometry to two equivalent Ni atoms. Al is bonded in a linear geometry to two equivalent Ni atoms.
DOI: 10.17188/1680161
title: Materials Data on Yb(PPd)2 by Materials Project

description: YbPd2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent P3- atoms to form YbP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent YbP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent YbP8 hexagonal bipyramids. All Yb–P bond lengths are 3.12 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent YbP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent YbP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.47 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.16 Å.
DOI: 10.17188/1680162
title: Materials Data on LiTi(SO)2 by Materials Project

description: LiO2TiS2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LiO2 sheet oriented in the (0, 0, 1) direction and one TiS2 sheet oriented in the (0, 0, 1) direction. In the LiO2 sheet, Li1+ is bonded to six equivalent O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (1.91 Å) and two longer (2.51 Å) Li–O bond lengths. O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one O2- atom. The O–O bond length is 1.37 Å. In the TiS2 sheet, Ti3+ is bonded to six equivalent S atoms to form edge-sharing TiS6 octahedra. There are two shorter (2.42 Å) and four longer (2.46 Å) Ti–S bond lengths. S is bonded in a distorted T-shaped geometry to three equivalent Ti3+ atoms.
DOI: 10.17188/1680163
title: Materials Data on Li3Co(BO3)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: 10.17188/1680164
title: Materials Data on Ba2AlTlCu2O7 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: 10.17188/1680165
title: Materials Data on ZnP2C2(N3O4)2 by Materials Project

description: Zn(PO4)2(CN3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of eight guanidine molecules and one Zn(PO4)2 framework. In the Zn(PO4)2 framework, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1680166
title: Materials Data on Sm4GdS5 by Materials Project

description: GdSm4S5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded to six S atoms to form GdS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with four equivalent SmS6 octahedra, edges with two equivalent GdS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.87 Å) and four longer (2.88 Å) Gd–S bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six SmS6 octahedra, edges with four equivalent GdS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sm–S bond distances ranging from 2.87–2.93 Å. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with four SmS6 octahedra, an edgeedge with one GdS6 octahedra, and edges with eleven SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sm–S bond distances ranging from 2.87–2.96 Å. There are three inequivalent S sites. In the first S site, S is bonded to two equivalent Gd and four Sm atoms to form a mixture of edge and corner-sharing SSm4Gd2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S site, S is bonded to six Sm atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S site, S is bonded to two equivalent Gd and four equivalent Sm atoms to form SSm4Gd2 octahedra that share corners with six SSm6 octahedra and edges with twelve SSm4Gd2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1680167
title: Materials Data on Hg4SbO6 by Materials Project

description: Hg4SbO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Hg4SbO6 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Hg+1.75+ sites. In the first Hg+1.75+ site, Hg+1.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Hg–O bond lengths. In the second Hg+1.75+ site, Hg+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.11–2.30 Å. In the third Hg+1.75+ site, Hg+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.11–2.30 Å. In the fourth Hg+1.75+ site, Hg+1.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Hg–O bond lengths. Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.96 Å) and four longer (2.11 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg+1.75+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg+1.75+ and one Sb5+ atom.
DOI: 10.17188/1680168
title: Materials Data on AlFeO3 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: 10.17188/1680169
title: Materials Data on Ba5V3ClO12 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: 10.17188/1680170
title: Materials Data on Mg2ScMo3S8 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: 10.17188/1680171
title: Materials Data on Li5Fe8(BO3)8 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: 10.17188/1680172
title: Materials Data on LiV3O5F 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: 10.17188/1680173
title: Materials Data on Yb5Pt3 by Materials Project

description: Yb5Pt3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Pt atoms. All Yb–Pt bond lengths are 3.04 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Yb–Pt bond distances ranging from 2.89–3.31 Å. Pt is bonded in a 9-coordinate geometry to nine Yb atoms.
DOI: 10.17188/1680174
title: Materials Data on La4MnS6O 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: 10.17188/1680175
title: Materials Data on ErCr2O2 by Materials Project

description: ErCr2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er is bonded in a linear geometry to two equivalent O atoms. Both Er–O bond lengths are 2.12 Å. Cr is bonded in a 1-coordinate geometry to three equivalent O atoms. There are one shorter (2.00 Å) and two longer (2.39 Å) Cr–O bond lengths. O is bonded in a distorted rectangular see-saw-like geometry to one Er and three equivalent Cr atoms.
DOI: 10.17188/1680176
title: Materials Data on Na3CaMg3AlF14 by Materials Project

description: Na3CaMg3AlF14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share edges with two equivalent CaF8 hexagonal bipyramids, edges with four equivalent NaF8 hexagonal bipyramids, edges with two equivalent AlF6 octahedra, and edges with four equivalent MgF6 octahedra. There are a spread of Na–F bond distances ranging from 2.23–2.66 Å. Ca2+ is bonded to eight F1- atoms to form distorted CaF8 hexagonal bipyramids that share edges with six equivalent NaF8 hexagonal bipyramids and edges with six equivalent MgF6 octahedra. There are two shorter (2.21 Å) and six longer (2.53 Å) Ca–F bond lengths. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent AlF6 octahedra, corners with four equivalent MgF6 octahedra, edges with two equivalent CaF8 hexagonal bipyramids, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–48°. There are four shorter (1.99 Å) and two longer (2.03 Å) Mg–F bond lengths. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent MgF6 octahedra and edges with six equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. All Al–F bond lengths are 1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Na1+ and one Ca2+ atom to form corner-sharing FNa3Ca tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mg2+, and one Al3+ atom.
DOI: 10.17188/1680177
title: Materials Data on CoTeO4 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: 10.17188/1680178
title: Materials Data on Ge19(AsBr)4 by Materials Project

description: Ge19As4(Br)4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of eight hydrobromic acid molecules and one Ge19As4 framework. In the Ge19As4 framework, there are three inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Ge and one As atom to form GeGe3As tetrahedra that share corners with three equivalent AsGe4 tetrahedra and corners with nine GeGe4 tetrahedra. All Ge–Ge bond lengths are 2.47 Å. The Ge–As bond length is 2.48 Å. In the second Ge site, Ge is bonded to three Ge and one As atom to form GeGe3As tetrahedra that share corners with two equivalent AsGe4 tetrahedra and corners with ten GeGe3As tetrahedra. There are one shorter (2.49 Å) and one longer (2.51 Å) Ge–Ge bond lengths. The Ge–As bond length is 2.51 Å. In the third Ge site, Ge is bonded to four equivalent Ge atoms to form GeGe4 tetrahedra that share corners with four equivalent AsGe4 tetrahedra and corners with eight GeGe3As tetrahedra. As is bonded to four Ge atoms to form AsGe4 tetrahedra that share corners with twelve GeGe3As tetrahedra.
DOI: 10.17188/1680179
title: Materials Data on Ba2Fe2Se2OF2 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: 10.17188/1680180
title: Materials Data on BP2Pb2O9 by Materials Project

description: BPb2P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.92 Å. In the second Pb3+ site, Pb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.94 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb3+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one B3+ and two Pb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one Pb3+, and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, one Pb3+, and one P+4.50+ atom.
DOI: 10.17188/1680181
title: Materials Data on K3InC12(O2F3)6 by Materials Project

description: K3InC12O12F18 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- and six equivalent F1- atoms to form distorted KO6F6 cuboctahedra that share faces with two equivalent InO6 octahedra. All K–O bond lengths are 2.84 Å. All K–F bond lengths are 3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. All K–O bond lengths are 2.70 Å. All K–F bond lengths are 2.86 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share faces with two equivalent KO6F6 cuboctahedra. All In–O bond lengths are 2.21 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.36 Å) and one longer (1.38 Å) C–F bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C3+ atom.