cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711952
title: Materials Data on PmNp by Materials Project

description: NpPm is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Np is bonded to six equivalent Np and six equivalent Pm atoms to form NpPm6Np6 cuboctahedra that share corners with eighteen equivalent NpPm6Np6 cuboctahedra, edges with six equivalent NpPm6Np6 cuboctahedra, edges with twelve equivalent PmPm6Np6 cuboctahedra, faces with eight equivalent NpPm6Np6 cuboctahedra, and faces with twelve equivalent PmPm6Np6 cuboctahedra. All Np–Np bond lengths are 3.37 Å. All Np–Pm bond lengths are 3.55 Å. Pm is bonded to six equivalent Np and six equivalent Pm atoms to form PmPm6Np6 cuboctahedra that share corners with eighteen equivalent PmPm6Np6 cuboctahedra, edges with six equivalent PmPm6Np6 cuboctahedra, edges with twelve equivalent NpPm6Np6 cuboctahedra, faces with eight equivalent PmPm6Np6 cuboctahedra, and faces with twelve equivalent NpPm6Np6 cuboctahedra. All Pm–Pm bond lengths are 3.37 Å.
DOI: 10.17188/1711953
title: Materials Data on Dy5(CoSn3)6 by Materials Project

description: Dy5(CoSn3)6 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Co and twelve Sn atoms. There are two shorter (3.45 Å) and four longer (3.49 Å) Dy–Co bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.32–3.38 Å. In the second Dy site, Dy is bonded in a 1-coordinate geometry to three Co and ten Sn atoms. There are two shorter (3.00 Å) and one longer (3.08 Å) Dy–Co bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.11–3.32 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.61–2.78 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.58–2.77 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to three Dy, two equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two Co atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three Dy, two equivalent Co, and one Sn atom. In the fourth Sn site, Sn is bonded in a distorted hexagonal planar geometry to three equivalent Dy and three Co atoms. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to three Dy, two Co, and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the sixth Sn site, Sn is bonded in a distorted L-shaped geometry to two equivalent Dy atoms.
DOI: 10.17188/1711954
title: Materials Data on CaU2Si2O17 by Materials Project

description: CaU2Si2O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.97 Å. There are two inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.80–2.55 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent SiO4 trigonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.86–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form distorted SiO4 trigonal pyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.55–2.17 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the ninth O site, O is bonded in a linear geometry to one U and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one Si atom. In the eleventh O site, O is bonded in a trigonal planar geometry to one Si and two O atoms. There is one shorter (1.30 Å) and one longer (1.32 Å) O–O bond length. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1711955
title: Materials Data on FeSO3 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: 10.17188/1711956
title: Materials Data on Zn3Si12H78(C13O2)2 by Materials Project

description: Zn3Si4H6(CO2)2(Si(CH3)3)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight trimethylsilyl radical molecules and one Zn3Si4H6(CO2)2 cluster. In the Zn3Si4H6(CO2)2 cluster, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a square co-planar geometry to four O atoms. All Zn–O bond lengths are 2.01 Å. In the second Zn site, Zn is bonded in a distorted T-shaped geometry to one C and two O atoms. The Zn–C bond length is 1.94 Å. Both Zn–O bond lengths are 1.98 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length is 1.70 Å. In the second Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length is 1.70 Å. C is bonded in a tetrahedral geometry to one Zn and three H atoms. All C–H bond lengths are 1.10 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Zn and one Si atom.
DOI: 10.17188/1711957
title: Materials Data on TiCu2Sn by Materials Project

description: Cu2SnTi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent Sn atoms. All Ti–Cu bond lengths are 2.72 Å. All Ti–Sn bond lengths are 3.14 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.72 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Ti and eight equivalent Cu atoms.
DOI: 10.17188/1711958
title: Materials Data on MnB4O7 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: 10.17188/1711959
title: Materials Data on Na2SrV3O9 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: 10.17188/1711960
title: Materials Data on Nd2CoSi3 by Materials Project

description: Nd2CoSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to three equivalent Co and nine Si atoms to form a mixture of edge and face-sharing NdCo3Si9 cuboctahedra. All Nd–Co bond lengths are 3.14 Å. There are three shorter (3.14 Å) and six longer (3.18 Å) Nd–Si bond lengths. Co is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Co–Si bond lengths are 2.33 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Si–Si bond lengths are 2.33 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Co atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms.
DOI: 10.17188/1711961
title: Materials Data on Mg2SiS4 by Materials Project

description: Mg2SiS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with four equivalent MgS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four MgS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Mg–S bond distances ranging from 2.57–2.63 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with eight MgS6 octahedra, corners with four equivalent SiS4 tetrahedra, edges with two equivalent MgS6 octahedra, and an edgeedge with one SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mg–S bond distances ranging from 2.58–2.65 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six MgS6 octahedra and edges with three MgS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.12 Å) and three longer (2.16 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Mg2+ and one Si4+ atom to form distorted corner-sharing SMg3Si trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.
DOI: 10.17188/1711962
title: Materials Data on CrBiO4 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: 10.17188/1711964
title: Materials Data on ZrBC by Materials Project

description: ZrBC crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to six equivalent B and six equivalent C atoms to form a mixture of face and edge-sharing ZrB6C6 cuboctahedra. All Zr–B bond lengths are 2.57 Å. All Zr–C bond lengths are 2.57 Å. B is bonded in a trigonal planar geometry to six equivalent Zr and three equivalent C atoms. All B–C bond lengths are 1.71 Å. C is bonded in a trigonal planar geometry to six equivalent Zr and three equivalent B atoms.
DOI: 10.17188/1711965
title: Materials Data on VZnPbO5 by Materials Project

description: VZnPbO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.22 Å. Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.82 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, two equivalent Zn2+, and one Pb4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ and one Pb4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Zn2+, and two equivalent Pb4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V4+, one Zn2+, and two equivalent Pb4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one Pb4+ atom.
DOI: 10.17188/1711968
title: Materials Data on YBe13 by Materials Project

description: Be13Y crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.14 Å. In the second Be site, Be is bonded to ten Be and two equivalent Y atoms to form distorted BeY2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeY2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.22–2.32 Å. Both Be–Y bond lengths are 2.99 Å. Y is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1711969
title: Materials Data on LaN2Cl5 by Materials Project

description: LaCl3N2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four nitrogen molecules; two Cl2 ribbons oriented in the (0, 1, 0) direction; and two LaCl3 ribbons oriented in the (1, 0, 0) direction. In each Cl2 ribbon, there are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cl1- atoms. There are one shorter (2.02 Å) and one longer (2.91 Å) Cl–Cl bond lengths. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cl1- atoms. In each LaCl3 ribbon, La3+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.63–2.88 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom.
DOI: 10.17188/1711970
title: Materials Data on Li4Nb2V3Ni3O16 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: 10.17188/1711971
title: Materials Data on Nb2MoRh by Materials Project

description: Nb2MoRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2MoRh ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Mo and one Rh atom. The Nb–Mo bond length is 2.20 Å. The Nb–Rh bond length is 2.31 Å. Mo is bonded in a linear geometry to two equivalent Nb atoms. Rh is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1711973
title: Materials Data on Y(GaFe)6 by Materials Project

description: YFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.18 Å) and four longer (3.37 Å) Y–Fe bond lengths. There are four shorter (3.02 Å) and four longer (3.26 Å) Y–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, six Fe, and four equivalent Ga atoms to form distorted FeY2Ga4Fe6 cuboctahedra that share corners with four equivalent GaY2Ga6Fe4 cuboctahedra, corners with six equivalent FeY2Ga4Fe6 cuboctahedra, edges with four equivalent GaY2Ga6Fe4 cuboctahedra, faces with two equivalent FeY2Ga4Fe6 cuboctahedra, and faces with four equivalent GaY2Ga6Fe4 cuboctahedra. There are four shorter (2.49 Å) and two longer (2.58 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.52 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, four Fe, and six Ga atoms. There are one shorter (2.50 Å) and one longer (2.76 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.57–2.87 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Y, four equivalent Fe, and six Ga atoms to form GaY2Ga6Fe4 cuboctahedra that share corners with four equivalent FeY2Ga4Fe6 cuboctahedra, corners with six equivalent GaY2Ga6Fe4 cuboctahedra, edges with four equivalent FeY2Ga4Fe6 cuboctahedra, faces with two equivalent GaY2Ga6Fe4 cuboctahedra, and faces with four equivalent FeY2Ga4Fe6 cuboctahedra. There are two shorter (2.58 Å) and four longer (2.79 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Y, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.60 Å.
DOI: 10.17188/1711974
title: Materials Data on HoB4Rh7 by Materials Project

description: HoRh7B4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to two equivalent Ho, twelve Rh, and six B atoms. Both Ho–Ho bond lengths are 2.92 Å. There are a spread of Ho–Rh bond distances ranging from 3.12–3.17 Å. All Ho–B bond lengths are 3.21 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a square co-planar geometry to four equivalent Rh and four equivalent B atoms. There are two shorter (3.11 Å) and two longer (3.16 Å) Rh–Rh bond lengths. All Rh–B bond lengths are 2.16 Å. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ho and four equivalent B atoms. All Rh–B bond lengths are 2.17 Å. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to two equivalent Ho, two equivalent Rh, and four B atoms. Both Rh–Rh bond lengths are 3.15 Å. There are two shorter (2.16 Å) and two longer (2.17 Å) Rh–B bond lengths. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to two equivalent Ho, two equivalent Rh, and four B atoms. Both Rh–Rh bond lengths are 3.10 Å. There are two shorter (2.16 Å) and two longer (2.17 Å) Rh–B bond lengths. In the fifth Rh site, Rh is bonded in a 2-coordinate geometry to fourteen Rh atoms. Both Rh–Rh bond lengths are 2.92 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Ho and six Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Ho and six Rh atoms.
DOI: 10.17188/1711975
title: Materials Data on Gd2CoSi2 by Materials Project

description: Gd2CoSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Gd–Si bond distances ranging from 2.88–3.28 Å. In the second Gd3+ site, Gd3+ is bonded to six Si4- atoms to form distorted GdSi6 pentagonal pyramids that share corners with four equivalent GdSi6 pentagonal pyramids, corners with four equivalent CoSi4 tetrahedra, edges with six equivalent GdSi6 pentagonal pyramids, edges with two equivalent CoSi4 tetrahedra, and a faceface with one GdSi6 pentagonal pyramid. There are a spread of Gd–Si bond distances ranging from 2.89–3.20 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent GdSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent GdSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.32–2.49 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Gd3+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.86 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Gd3+, one Co2+, and one Si4- atom. The Si–Si bond length is 2.56 Å.
DOI: 10.17188/1711976
title: Materials Data on Bi4Se3N2 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: 10.17188/1711977
title: Materials Data on K2RbRuF6 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: 10.17188/1711978
title: Materials Data on Lu2GaNi2 by Materials Project

description: Lu2Ni2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Ga atoms. There are two shorter (2.79 Å) and four longer (2.90 Å) Lu–Ni bond lengths. There are two shorter (3.11 Å) and two longer (3.16 Å) Lu–Ga bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Lu, one Ni, and two equivalent Ga atoms. The Ni–Ni bond length is 2.43 Å. Both Ni–Ga bond lengths are 2.51 Å. Ga is bonded to eight equivalent Lu and four equivalent Ni atoms to form a mixture of face and edge-sharing GaLu8Ni4 cuboctahedra.