cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1656359
title: Materials Data on Sb2H24C6(NCl3)3 by Materials Project

description: ((CH3)2NH2)3SbCl5SbCl4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of six dimethylazanium molecules, two SbCl4 clusters, and two SbCl5 clusters. In each SbCl4 cluster, Sb3- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.43–2.67 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In each SbCl5 cluster, Sb3- is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.44–2.91 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sb3- atom.
DOI: 10.17188/1656360
title: Materials Data on Na2GaAgCl6 by Materials Project

description: Na2AgGaCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form distorted NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent AgCl6 octahedra, and faces with four equivalent GaCl6 octahedra. All Na–Cl bond lengths are 3.58 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent GaCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.67 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.39 Å. Cl1- is bonded in a linear geometry to four equivalent Na1+, one Ag1+, and one Ga3+ atom.
DOI: 10.17188/1656361
title: Materials Data on LiTi2Ir by Materials Project

description: LiTi2Ir crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiTi2Ir ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ti atoms. Both Li–Ti bond lengths are 3.08 Å. Ti is bonded in a linear geometry to one Li and one Ir atom. The Ti–Ir bond length is 2.21 Å. Ir is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1656362
title: Materials Data on Zr6CoTe2 by Materials Project

description: Zr6CoTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. Both Zr–Co bond lengths are 2.60 Å. Both Zr–Te bond lengths are 3.03 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Co and four equivalent Te atoms. The Zr–Co bond length is 3.15 Å. All Zr–Te bond lengths are 2.99 Å. Co is bonded in a 6-coordinate geometry to nine Zr atoms. Te is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1656363
title: Materials Data on Na4Cr2P4O15 by Materials Project

description: Na4Cr2P4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one NaO6 pentagonal pyramid, corners with three PO4 tetrahedra, an edgeedge with one NaO6 pentagonal pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.87 Å. Cr3+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.80 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 a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom.
DOI: 10.17188/1656364
title: Materials Data on Cr2O3 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: 10.17188/1656365
title: Materials Data on AgC4(BrO)2 by Materials Project

description: AgCO2C(BrC)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight bromomethane molecules; four methane molecules; and two AgCO2 ribbons oriented in the (0, 1, 0) direction. In each AgCO2 ribbon, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.23–2.59 Å. C+1.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 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 distorted bent 120 degrees geometry to one Ag1+ and one C+1.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one C+1.25+ atom.
DOI: 10.17188/1656366
title: Materials Data on AlZnAu2 by Materials Project

description: Au2ZnAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Au2ZnAl ribbons oriented in the (1, 0, 0) direction. Au is bonded in a linear geometry to one Zn and one Al atom. The Au–Zn bond length is 2.53 Å. The Au–Al bond length is 2.41 Å. Zn is bonded in a linear geometry to two equivalent Au atoms. Al is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1656367
title: Materials Data on CuSnPd2 by Materials Project

description: Pd2CuSn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four equivalent CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten equivalent PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.83 Å. All Pd–Cu bond lengths are 2.80 Å. All Pd–Sn bond lengths are 2.80 Å. Cu is bonded to eight equivalent Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with twelve equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen equivalent PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six equivalent CuSn4Pd8 cuboctahedra, and faces with eight equivalent PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.83 Å. Sn is bonded to eight equivalent Pd and four equivalent Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve equivalent SnCu4Pd8 cuboctahedra, edges with eight equivalent CuSn4Pd8 cuboctahedra, edges with sixteen equivalent PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuSn4Pd8 cuboctahedra, faces with six equivalent SnCu4Pd8 cuboctahedra, and faces with eight equivalent PdCu4Sn4Pd4 cuboctahedra.
DOI: 10.17188/1656368
title: Materials Data on CdH7C3NO6 by Materials Project

description: CdH3(CO2)3NH4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one CdH3(CO2)3 framework. In the CdH3(CO2)3 framework, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.40 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C2+ atom.
DOI: 10.17188/1656369
title: Materials Data on Sm3Si11Pt23 by Materials Project

description: Sm3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent Pt+1.83- atoms to form distorted corner-sharing SmPt8 cuboctahedra. All Sm–Pt bond lengths are 3.16 Å. There are four inequivalent Pt+1.83- sites. In the first Pt+1.83- site, Pt+1.83- is bonded in a distorted square co-planar geometry to four equivalent Si+3.27+ atoms. All Pt–Si bond lengths are 2.58 Å. In the second Pt+1.83- site, Pt+1.83- is bonded in a 5-coordinate geometry to two equivalent Sm2+ and three Si+3.27+ atoms. There are a spread of Pt–Si bond distances ranging from 2.44–2.47 Å. In the third Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of corner and edge-sharing PtSi4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of distorted corner and edge-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.52 Å. There are three inequivalent Si+3.27+ sites. In the first Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- atoms. In the second Si+3.27+ site, Si+3.27+ is bonded in a body-centered cubic geometry to eight Pt+1.83- atoms. In the third Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- atoms.
DOI: 10.17188/1656370
title: Materials Data on KLi2AlSi4(O5F)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: 10.17188/1656371
title: Materials Data on EuIn2(GeIr)4 by Materials Project

description: EuIn2(IrGe)4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to four equivalent Ir, four equivalent In, and eight equivalent Ge atoms. All Eu–Ir bond lengths are 3.51 Å. All Eu–In bond lengths are 3.51 Å. There are four shorter (3.25 Å) and four longer (3.58 Å) Eu–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to one Eu, two equivalent In, and four equivalent Ge atoms. Both Ir–In bond lengths are 2.79 Å. There are a spread of Ir–Ge bond distances ranging from 2.40–2.63 Å. In is bonded in a 10-coordinate geometry to two equivalent Eu, four equivalent Ir, and four equivalent Ge atoms. All In–Ge bond lengths are 3.09 Å. Ge is bonded in a 5-coordinate geometry to two equivalent Eu, four equivalent Ir, and two equivalent In atoms.
DOI: 10.17188/1656372
title: Materials Data on MoH12N3O5F3 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: 10.17188/1656373
title: Materials Data on Li6V3P8O29 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: 10.17188/1656374
title: Materials Data on Li2MnV3O8 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: 10.17188/1656376
title: Materials Data on Sm4MgPt by Materials Project

description: MgSm4Pt crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of corner and face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. There are a spread of Mg–Sm bond distances ranging from 3.40–3.63 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Pt atoms. All Sm–Sm bond lengths are 3.64 Å. All Sm–Pt bond lengths are 2.91 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Pt atoms. All Sm–Sm bond lengths are 3.75 Å. Both Sm–Pt bond lengths are 2.92 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Pt atoms. All Sm–Sm bond lengths are 3.68 Å. Both Sm–Pt bond lengths are 3.64 Å. Pt is bonded in a 6-coordinate geometry to nine Sm atoms.
DOI: 10.17188/1656377
title: Materials Data on WO3 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: 10.17188/1656379
title: Materials Data on Hf5CuSb3 by Materials Project

description: Hf5CuSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Hf–Sb bond lengths are 3.03 Å. In the second Hf site, Hf is bonded to two equivalent Cu and five equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing HfCu2Sb5 pentagonal bipyramids. Both Hf–Cu bond lengths are 2.69 Å. There are a spread of Hf–Sb bond distances ranging from 2.93–3.06 Å. Cu is bonded to six equivalent Hf atoms to form face-sharing CuHf6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1656380
title: Materials Data on MgBe2Pt by Materials Project

description: MgBe2Pt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgBe2Pt ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Be atoms. Both Mg–Be bond lengths are 2.50 Å. Be is bonded in a linear geometry to one Mg and one Pt atom. The Be–Pt bond length is 2.06 Å. Pt is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1656381
title: Materials Data on DyCuO3 by Materials Project

description: DyCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy3+ is bonded to twelve equivalent O2- atoms to form DyO12 cuboctahedra that share corners with twelve equivalent DyO12 cuboctahedra, faces with six equivalent DyO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Dy–O bond lengths are 2.67 Å. 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 DyO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a distorted linear geometry to four equivalent Dy3+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1656382
title: Materials Data on CaV2O4 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: 10.17188/1656383
title: Materials Data on Nd3NbSb5 by Materials Project

description: Nd3NbSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.80- atoms. There are a spread of Nd–Sb bond distances ranging from 3.19–3.40 Å. Nb5+ is bonded to six equivalent Sb+2.80- atoms to form face-sharing NbSb6 octahedra. All Nb–Sb bond lengths are 2.93 Å. There are two inequivalent Sb+2.80- sites. In the first Sb+2.80- site, Sb+2.80- is bonded to five equivalent Nd3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge, corner, and face-sharing SbNd5Nb2 pentagonal bipyramids. In the second Sb+2.80- site, Sb+2.80- is bonded in a 8-coordinate geometry to six equivalent Nd3+ and two equivalent Sb+2.80- atoms. Both Sb–Sb bond lengths are 3.13 Å.
DOI: 10.17188/1656384
title: Materials Data on Ba2Eu3Mn2(CuO6)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: 10.17188/1656385
title: Materials Data on YZr4O10 by Materials Project

description: YZr4O10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.33 Å. Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.26 Å. There are two inequivalent O sites. In the first O site, O is bonded to one Y and three equivalent Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the second O site, O is bonded to four equivalent Zr atoms to form OZr4 tetrahedra that share corners with sixteen equivalent OYZr3 tetrahedra and edges with six OZr4 tetrahedra.
DOI: 10.17188/1656386
title: Materials Data on Er5Pb4 by Materials Project

description: Er5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to six Pb atoms to form a mixture of distorted face, edge, and corner-sharing ErPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Er–Pb bond distances ranging from 3.08–3.27 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Er–Pb bond distances ranging from 3.13–3.86 Å. In the third Er site, Er is bonded to six Pb atoms to form a mixture of face and corner-sharing ErPb6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Er–Pb bond distances ranging from 3.09–3.24 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Er atoms. In the second Pb site, Pb is bonded in a 7-coordinate geometry to eight Er atoms. In the third Pb site, Pb is bonded in a 8-coordinate geometry to eight Er atoms.