cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652597
title: Materials Data on NbNi by Materials Project

description: NiNb is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Ni atoms. There are a spread of Nb–Nb bond distances ranging from 2.61–3.11 Å. All Nb–Ni bond lengths are 2.69 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Ni atoms. There are a spread of Nb–Nb bond distances ranging from 2.83–3.13 Å. All Nb–Ni bond lengths are 2.67 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Ni atoms. All Nb–Nb bond lengths are 2.83 Å. All Nb–Ni bond lengths are 2.77 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Ni atoms. All Nb–Ni bond lengths are 2.78 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.91 Å. There are a spread of Nb–Ni bond distances ranging from 2.73–2.96 Å. In the sixth Nb site, Nb is bonded in a 9-coordinate geometry to seven Nb and nine equivalent Ni atoms. There are three shorter (2.85 Å) and three longer (2.92 Å) Nb–Nb bond lengths. There are three shorter (2.85 Å) and six longer (3.02 Å) Nb–Ni bond lengths. In the seventh Nb site, Nb is bonded to six equivalent Nb and six equivalent Ni atoms to form distorted NbNb6Ni6 cuboctahedra that share corners with twelve equivalent NiNb8Ni4 cuboctahedra, edges with six equivalent NbNb6Ni6 cuboctahedra, and faces with eighteen equivalent NiNb8Ni4 cuboctahedra. All Nb–Ni bond lengths are 2.56 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Nb and four equivalent Ni atoms to form distorted NiNb8Ni4 cuboctahedra that share corners with two equivalent NbNb6Ni6 cuboctahedra, corners with thirteen NiNb8Ni4 cuboctahedra, edges with five NiNb7Ni5 cuboctahedra, faces with three equivalent NbNb6Ni6 cuboctahedra, and faces with ten equivalent NiNb8Ni4 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to seven Nb and five Ni atoms to form NiNb7Ni5 cuboctahedra that share corners with fifteen NiNb8Ni4 cuboctahedra, edges with five NiNb7Ni5 cuboctahedra, and faces with thirteen NiNb7Ni5 cuboctahedra. There are one shorter (2.44 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Nb and six equivalent Ni atoms to form NiNb6Ni6 cuboctahedra that share corners with twelve equivalent NiNb7Ni5 cuboctahedra, edges with six equivalent NiNb6Ni6 cuboctahedra, and faces with eighteen equivalent NiNb7Ni5 cuboctahedra.
DOI: 10.17188/1652599
title: Materials Data on Na4Ca2SnP4 by Materials Project

description: Na4Ca2SnP4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Na–P bond distances ranging from 2.87–3.10 Å. In the second Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with three equivalent CaP5 square pyramids, corners with two equivalent SnP4 tetrahedra, corners with eight NaP4 trigonal pyramids, an edgeedge with one CaP5 square pyramid, and an edgeedge with one SnP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.82–3.16 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with three equivalent CaP5 square pyramids, corners with two equivalent SnP4 tetrahedra, corners with eight NaP4 trigonal pyramids, an edgeedge with one CaP5 square pyramid, and an edgeedge with one SnP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.84–3.08 Å. In the fourth Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share a cornercorner with one CaP5 square pyramid, corners with two equivalent SnP4 tetrahedra, corners with eight NaP4 trigonal pyramids, edges with two equivalent CaP5 square pyramids, and an edgeedge with one SnP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.91–3.20 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five P3- atoms to form distorted CaP5 square pyramids that share corners with two equivalent CaP5 square pyramids, a cornercorner with one SnP4 tetrahedra, corners with seven NaP4 trigonal pyramids, edges with two equivalent SnP4 tetrahedra, and edges with four NaP4 trigonal pyramids. There are a spread of Ca–P bond distances ranging from 2.93–3.25 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ca–P bond distances ranging from 2.89–3.35 Å. Sn4+ is bonded to four P3- atoms to form SnP4 tetrahedra that share a cornercorner with one CaP5 square pyramid, corners with six NaP4 trigonal pyramids, edges with two equivalent CaP5 square pyramids, and edges with three NaP4 trigonal pyramids. There are a spread of Sn–P bond distances ranging from 2.50–2.55 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to four Na1+, two Ca2+, and one Sn4+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to three Na1+, three Ca2+, and one Sn4+ atom. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four Na1+, three Ca2+, and one Sn4+ atom. In the fourth P3- site, P3- is bonded in a 7-coordinate geometry to four Na1+, two equivalent Ca2+, and one Sn4+ atom.
DOI: 10.17188/1652600
title: Materials Data on TaCoB2 by Materials Project

description: TaCoB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Ta–B bond distances ranging from 2.42–2.55 Å. Co1+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Co–B bond distances ranging from 2.00–2.12 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ta5+, three equivalent Co1+, and two equivalent B3- atoms. Both B–B bond lengths are 1.86 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to five equivalent Ta5+, two equivalent Co1+, and two equivalent B3- atoms.
DOI: 10.17188/1652602
title: Materials Data on SrMg3O4 by Materials Project

description: SrMg3O4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SrO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.33 Å) and two longer (2.47 Å) Sr–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.04–2.45 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.33 Å) Mg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mg2+ atoms to form OSr4Mg2 octahedra that share corners with six OSr4Mg2 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OSr4Mg2 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1652604
title: Materials Data on VGaN2 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: 10.17188/1652605
title: Materials Data on LiV2O3F 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: 10.17188/1652606
title: Materials Data on PrGa6 by Materials Project

description: PrGa2(Ga)4 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ga cluster and two PrGa2 clusters. In the Ga cluster, Ga is bonded in a 1-coordinate geometry to three equivalent Ga atoms. There are one shorter (2.53 Å) and two longer (2.72 Å) Ga–Ga bond lengths. In each PrGa2 cluster, Pr is bonded in a linear geometry to two equivalent Ga atoms. Both Pr–Ga bond lengths are 2.73 Å. Ga is bonded in a single-bond geometry to one Pr atom.
DOI: 10.17188/1652607
title: Materials Data on Zr5Bi3 by Materials Project

description: Zr5Bi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Bi atoms. Both Zr–Zr bond lengths are 2.95 Å. All Zr–Bi bond lengths are 3.09 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are a spread of Zr–Bi bond distances ranging from 2.97–3.16 Å. Bi is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1652608
title: Materials Data on Li4Mn3CoO8 by Materials Project

description: Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 2.06–2.44 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.17 Å) and four longer (2.18 Å) Li–O bond lengths. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (1.96 Å) and two longer (2.28 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (1.96 Å) and two longer (2.27 Å) Mn–O bond lengths. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are two shorter (1.97 Å) and four longer (2.05 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of distorted corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.
DOI: 10.17188/1652609
title: Materials Data on FeSO8 by Materials Project

description: (FeSO7)2O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two molecular oxygen molecules and one FeSO7 ribbon oriented in the (1, 0, 0) direction. In the FeSO7 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three SO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.84–2.58 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second 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 third O site, O is bonded in an L-shaped geometry to one Fe and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one S atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the twelfth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom.
DOI: 10.17188/1652610
title: Materials Data on SrEuPt2 by Materials Project

description: SrEuPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Sr–Pt bond lengths are 3.16 Å. Eu2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Eu–Pt bond lengths are 3.16 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Sr2+ and four equivalent Eu2+ atoms.
DOI: 10.17188/1652611
title: Materials Data on LiPW4O13 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: 10.17188/1652612
title: Materials Data on Pd(NCl2)2 by Materials Project

description: PdCl4N2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one ac1l8io8 molecule and two ammonia molecules.
DOI: 10.17188/1652613
title: Materials Data on NpMn(OF2)3 by Materials Project

description: NpMn2O5F8NpOF4 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two NpMn2O5F8 clusters and two NpOF4 clusters. In each NpMn2O5F8 cluster, Np5+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Np–O bond length is 1.80 Å. There are four shorter (2.03 Å) and two longer (2.51 Å) Np–F bond lengths. Mn7+ is bonded in a tetrahedral geometry to two O2- and two F1- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) Mn–O bond length. Both Mn–F bond lengths are 1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Mn7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Np5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Np5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Np5+ and one Mn7+ atom. In each NpOF4 cluster, Np5+ is bonded in a distorted square pyramidal geometry to one O2- and four F1- atoms. The Np–O bond length is 1.83 Å. There are two shorter (2.03 Å) and two longer (2.04 Å) Np–F bond lengths. O2- is bonded in a single-bond geometry to one Np5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Np5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Np5+ atom.
DOI: 10.17188/1652615
title: Materials Data on Fe2OF2 by Materials Project

description: Fe2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge, face, and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (1.98 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.18–2.37 Å. In the second Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge, face, and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–73°. There are one shorter (2.02 Å) and one longer (2.12 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.12–2.32 Å. In the third Fe2+ site, Fe2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of distorted edge, face, and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (2.00 Å) and one longer (2.18 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.16–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Fe2+ atoms. In the second F1- site, F1- is bonded to four Fe2+ atoms to form distorted edge-sharing FFe4 trigonal pyramids. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Fe2+ atoms.
DOI: 10.17188/1652616
title: Materials Data on Mo(NCl2)3 by Materials Project

description: (MoCl6)2(N2)3 crystallizes in the tetragonal P4_2/m space group. The structure is zero-dimensional and consists of six ammonia molecules and two hexachloromolybdenum molecules.
DOI: 10.17188/1652617
title: Materials Data on Np2InPd2 by Materials Project

description: Np2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Np is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.87 Å) and four longer (3.02 Å) Np–Pd bond lengths. All Np–In bond lengths are 3.42 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Np, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.82 Å. Both Pd–In bond lengths are 3.01 Å. In is bonded to eight equivalent Np and four equivalent Pd atoms to form a mixture of face and corner-sharing InNp8Pd4 cuboctahedra.
DOI: 10.17188/1652618
title: Materials Data on LiWF6 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: 10.17188/1652620
title: Materials Data on Sc(NF2)3 by Materials Project

description: ScNF6N2 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one ScNF6 framework. In the ScNF6 framework, Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent NF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.07 Å. N1+ is bonded to six equivalent F1- atoms to form NF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–F bond lengths are 1.84 Å. F1- is bonded in a linear geometry to one Sc3+ and one N1+ atom.