cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751241
title: Materials Data on Zr6Fe16Si7 by Materials Project

description: Zr6Fe16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight Fe and four equivalent Si atoms. There are four shorter (2.77 Å) and four longer (2.88 Å) Zr–Fe bond lengths. All Zr–Si bond lengths are 2.90 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Zr, six Fe, and three equivalent Si atoms. There are three shorter (2.39 Å) and three longer (2.47 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.34 Å. In the second Fe site, Fe is bonded in a 7-coordinate geometry to three equivalent Zr, six Fe, and four Si atoms. All Fe–Fe bond lengths are 2.80 Å. There are one shorter (2.42 Å) and three longer (2.50 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Zr and eight Fe atoms to form a mixture of corner and face-sharing SiZr4Fe8 cuboctahedra. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1751242
title: Materials Data on Li2VPO5 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: 10.17188/1751243
title: Materials Data on Dy5Mg by Materials Project

description: MgDy5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Dy atoms. There are a spread of Mg–Dy bond distances ranging from 3.45–3.57 Å. There are five inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Dy atoms to form DyDy12 cuboctahedra that share corners with eighteen DyDy12 cuboctahedra, edges with ten DyDy10Mg2 cuboctahedra, and faces with eighteen DyDy12 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.46–3.59 Å. In the second Dy site, Dy is bonded to four equivalent Mg and eight Dy atoms to form a mixture of face, edge, and corner-sharing DyDy8Mg4 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.46–3.57 Å. In the third Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form a mixture of face, edge, and corner-sharing DyDy10Mg2 cuboctahedra. There are four shorter (3.46 Å) and two longer (3.57 Å) Dy–Dy bond lengths. In the fourth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with twelve DyDy10Mg2 cuboctahedra, edges with fifteen DyDy12 cuboctahedra, and faces with eighteen DyDy12 cuboctahedra. There are two shorter (3.56 Å) and two longer (3.57 Å) Dy–Dy bond lengths. In the fifth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with twelve DyDy10Mg2 cuboctahedra, edges with fifteen DyDy8Mg4 cuboctahedra, and faces with eighteen DyDy12 cuboctahedra. Both Dy–Dy bond lengths are 3.57 Å.
DOI: 10.17188/1751244
title: Materials Data on Ca4TiMn3O10 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: 10.17188/1751245
title: Materials Data on Dy4Rh by Materials Project

description: Dy4Rh is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Dy4Rh clusters. Dy is bonded in a single-bond geometry to one Rh atom. The Dy–Rh bond length is 2.58 Å. Rh is bonded in a tetrahedral geometry to four equivalent Dy atoms.
DOI: 10.17188/1751246
title: Materials Data on LiVBO3 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: 10.17188/1751247
title: Materials Data on SnH4 by Materials Project

description: SnH4 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four 7440-31-5 molecules and eight hydrogen molecules.
DOI: 10.17188/1751248
title: Materials Data on AlWO4 by Materials Project

description: AlWO4 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with eight equivalent AlO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of W–O bond distances ranging from 1.95–2.04 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.90 Å) and four longer (1.98 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one W5+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W5+ and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W5+ and one Al3+ atom.
DOI: 10.17188/1751249
title: Materials Data on Li4Cr2Co3Sn3O16 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: 10.17188/1751250
title: Materials Data on TiCrAgS4 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: 10.17188/1751251
title: Materials Data on NbCuRh2 by Materials Project

description: NbRh2Cu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbRh2Cu ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Rh atoms. Both Nb–Rh bond lengths are 2.16 Å. Rh is bonded in a linear geometry to one Nb and one Cu atom. The Rh–Cu bond length is 2.49 Å. Cu is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1751252
title: Materials Data on TlCuO3 by Materials Project

description: CuTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.92 Å. 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 CuO6 octahedra. All Tl–O bond lengths are 2.72 Å. O2- is bonded in a distorted linear geometry to two equivalent Cu3+ and four equivalent Tl3+ atoms.
DOI: 10.17188/1751253
title: Materials Data on BaV2ZnO7 by Materials Project

description: BaZnV2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. Zn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Zn–O bond lengths are 2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Zn2+ atom.
DOI: 10.17188/1751254
title: Materials Data on Nb3Au by Materials Project

description: Nb3Au crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Nb and four equivalent Au atoms. Both Nb–Nb bond lengths are 2.92 Å. There are two shorter (2.91 Å) and two longer (3.21 Å) Nb–Au bond lengths. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight Nb atoms. All Nb–Nb bond lengths are 2.83 Å. Au is bonded to eight equivalent Nb and four equivalent Au atoms to form a mixture of distorted face and corner-sharing AuNb8Au4 cuboctahedra. All Au–Au bond lengths are 2.83 Å.
DOI: 10.17188/1751255
title: Materials Data on LiMnPO4 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: 10.17188/1751256
title: Materials Data on Bi2Se by Materials Project

description: Bi2Se crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Bi2Se ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. There are one shorter (3.08 Å) and one longer (3.26 Å) Bi–Se bond lengths. In the second Bi1+ site, Bi1+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.79–3.23 Å. Se2- is bonded to five Bi1+ atoms to form distorted edge-sharing SeBi5 square pyramids.
DOI: 10.17188/1751258
title: Materials Data on CaV5H19O23 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: 10.17188/1751259
title: Materials Data on CrP2O7 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: 10.17188/1751260
title: Materials Data on Na3Li3Mn2P2(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: 10.17188/1751261
title: Materials Data on Na2Al2Si3O14 by Materials Project

description: Na2Al2Si3O14 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.58 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom.
DOI: 10.17188/1751262
title: Materials Data on Y15Ni32 by Materials Project

description: Y15Ni32 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Y–Ni bond lengths are 2.99 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to nine Ni atoms. There are six shorter (2.76 Å) and three longer (3.18 Å) Y–Ni bond lengths. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.86–3.01 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.79–3.19 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to six Y and six Ni atoms to form a mixture of face, edge, and corner-sharing NiY6Ni6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.50 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to five Y and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.73 Å. In the third Ni site, Ni is bonded to six Y and six Ni atoms to form a mixture of face, edge, and corner-sharing NiY6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.57 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.50 Å.
DOI: 10.17188/1751263
title: Materials Data on Sr2YAlNi2O7 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: 10.17188/1751264
title: Materials Data on CoH12(BrO3)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: 10.17188/1751265
title: Materials Data on Mo2(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: 10.17188/1751266
title: Materials Data on K2Co(B2O5)6 by Materials Project

description: K2Co(B2O5)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.74–2.94 Å. Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with four BO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–2.49 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of B–O bond distances ranging from 1.42–1.63 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a distorted single-bond geometry to one K and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one B atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one K, one B, and one O atom. The O–O bond length is 1.36 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Co and one B atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Co and one B atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Co, and one O atom. In the fifteenth O site, O is bonded in an L-shaped geometry to one K and one O atom.
DOI: 10.17188/1751268
title: Materials Data on KZn(BO2)3 by Materials Project

description: KZn(BO2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.19 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.08 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Zn2+, and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms.
DOI: 10.17188/1751269
title: Materials Data on Co2P2H4O9 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: 10.17188/1751270
title: Materials Data on LiVFeP2(HO5)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: 10.17188/1751271
title: Materials Data on Tl3S by Materials Project

description: (Tl)3S crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen sulfide molecules and one Tl framework. In the Tl framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to eight Tl atoms. There are four shorter (3.32 Å) and four longer (3.48 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 12-coordinate geometry to eight equivalent Tl atoms.
DOI: 10.17188/1751272
title: Materials Data on KMgH(CO5)2 by Materials Project

description: KMgH(CO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share edges with two equivalent MgO6 octahedra. There are a spread of K–O bond distances ranging from 2.63–3.04 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share edges with two equivalent KO8 hexagonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.21 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one C, and one H atom. In the second O site, O is bonded in a 4-coordinate geometry to one K, one Mg, and two O atoms. There is one shorter (1.34 Å) and one longer (1.83 Å) O–O bond length. In the third O site, O is bonded in a single-bond geometry to one K, one C, and one O atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom.