cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1656418
title: Materials Data on Li3NiPCO7 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: 10.17188/1656419
title: Materials Data on Pm by Materials Project

description: Pm is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent Pm sites. In the first Pm site, Pm is bonded to twelve Pm atoms to form a mixture of edge, face, and corner-sharing PmPm12 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.67 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to twelve Pm atoms to form a mixture of edge, face, and corner-sharing PmPm12 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.65–3.68 Å. In the third Pm site, Pm is bonded to twelve Pm atoms to form a mixture of edge, face, and corner-sharing PmPm12 cuboctahedra. All Pm–Pm bond lengths are 3.67 Å. In the fourth Pm site, Pm is bonded to twelve Pm atoms to form a mixture of edge, face, and corner-sharing PmPm12 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.67 Å) Pm–Pm bond lengths. In the fifth Pm site, Pm is bonded to twelve Pm atoms to form a mixture of edge, face, and corner-sharing PmPm12 cuboctahedra. There are six shorter (3.67 Å) and three longer (3.68 Å) Pm–Pm bond lengths. In the sixth Pm site, Pm is bonded to sixteen Pm atoms to form a mixture of edge, face, and corner-sharing PmPm16 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.67–7.34 Å. In the seventh Pm site, Pm is bonded to twelve Pm atoms to form a mixture of edge, face, and corner-sharing PmPm12 cuboctahedra. There are six shorter (3.67 Å) and three longer (3.68 Å) Pm–Pm bond lengths. In the eighth Pm site, Pm is bonded to twelve Pm atoms to form a mixture of edge, face, and corner-sharing PmPm12 cuboctahedra. There are three shorter (3.65 Å) and six longer (3.67 Å) Pm–Pm bond lengths.
DOI: 10.17188/1656420
title: Materials Data on Tb2Y2O5 by Materials Project

description: Tb2Y2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.17 Å) and one longer (2.60 Å) Tb–O bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.40 Å. In the second Y site, Y is bonded in a square co-planar geometry to four equivalent O atoms. All Y–O bond lengths are 2.76 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Tb and two equivalent Y atoms to form OTb2Y2 tetrahedra that share corners with two equivalent OTb2Y4 octahedra, corners with ten equivalent OTb2Y2 tetrahedra, and edges with five equivalent OTb2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second O site, O is bonded to two equivalent Tb and four equivalent Y atoms to form OTb2Y4 octahedra that share corners with four equivalent OTb2Y4 octahedra, corners with eight equivalent OTb2Y2 tetrahedra, and edges with four equivalent OTb2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1656421
title: Materials Data on MgGaBO4 by Materials Project

description: GaMgBO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent GaO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ga–O bond distances ranging from 1.98–2.15 Å. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Ga3+ atoms to form OMgGa3 tetrahedra that share corners with seven OMg2GaB tetrahedra and edges with two equivalent OMgGa3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Mg2+, one Ga3+, and one B3+ atom to form distorted corner-sharing OMg2GaB tetrahedra.
DOI: 10.17188/1656423
title: Materials Data on SmMn2Ni3 by Materials Project

description: SmMn2Ni3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Mn and twelve Ni atoms. There are two shorter (2.91 Å) and four longer (2.93 Å) Sm–Mn bond lengths. There are eight shorter (3.22 Å) and four longer (3.24 Å) Sm–Ni bond lengths. Mn is bonded in a 12-coordinate geometry to three equivalent Sm and six Ni atoms. There are two shorter (2.47 Å) and four longer (2.48 Å) Mn–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm, four equivalent Mn, and four equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiSm4Mn4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded to four equivalent Sm, four equivalent Mn, and four Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiSm4Mn4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.55 Å.
DOI: 10.17188/1656424
title: Materials Data on Ca2AlPd2 by Materials Project

description: Ca2Pd2Al crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are a spread of Ca–Pd bond distances ranging from 3.09–3.14 Å. Pd is bonded in a 2-coordinate geometry to six equivalent Ca and two equivalent Al atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Pd–Al bond lengths. Al is bonded in a 12-coordinate geometry to four equivalent Pd atoms.
DOI: 10.17188/1656425
title: Materials Data on ZrZnCo2 by Materials Project

description: ZrCo2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Zr–Co bond lengths are 2.62 Å. Co is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Zn atoms. All Co–Zn bond lengths are 2.62 Å. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1656426
title: Materials Data on Mn6ZnGaC2 by Materials Project

description: Mn6ZnGa(C)2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of two methane molecules and one Mn6ZnGa framework. In the Mn6ZnGa framework, there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to one Zn and one Ga atom. The Mn–Zn bond length is 2.29 Å. The Mn–Ga bond length is 2.32 Å. In the second Mn site, Mn is bonded in a linear geometry to two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.31 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent Zn atoms. Both Mn–Zn bond lengths are 2.31 Å. Zn is bonded to six Mn atoms to form ZnMn6 octahedra that share corners with two equivalent GaMn6 octahedra and corners with four equivalent ZnMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. Ga is bonded to six Mn atoms to form GaMn6 octahedra that share corners with two equivalent ZnMn6 octahedra and corners with four equivalent GaMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1656427
title: Materials Data on LiFeSiO4 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: 10.17188/1656429
title: Materials Data on Lu2Ti12(CuO4)9 by Materials Project

description: Lu2Ti12(CuO4)9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Lu3+ is bonded to twelve O2- atoms to form LuO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.52–2.57 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one LuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–O bond lengths are 1.98 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.94 Å) and three longer (2.00 Å) Ti–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two Ti4+, and one Cu2+ atom.
DOI: 10.17188/1656430
title: Materials Data on K(CrS2)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: 10.17188/1656431
title: Materials Data on Fe3B7IO13 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: 10.17188/1656432
title: Materials Data on Ho2ZnS4 by Materials Project

description: Ho2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with four equivalent HoS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four HoS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ho–S bond distances ranging from 2.71–2.76 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with eight HoS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent HoS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six HoS6 octahedra and edges with three HoS6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Zn–S bond distances ranging from 2.30–2.41 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Zn2+ atom. In the second S2- site, S2- is bonded to three Ho3+ and one Zn2+ atom to form distorted corner-sharing SHo3Zn trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Zn2+ atom.
DOI: 10.17188/1656433
title: Materials Data on CaTiO3 by Materials Project

description: CaTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.51–2.97 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1656434
title: Materials Data on K2HgAsI6 by Materials Project

description: K2HgAsI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent AsI6 octahedra. All K–I bond lengths are 4.23 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.09 Å. As2+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.89 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Hg2+, and one As2+ atom.
DOI: 10.17188/1656555
title: Materials Data on LiCr2Cu2(WO4)4 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: 10.17188/1656556
title: Materials Data on Co3TeO8 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: 10.17188/1656558
title: Materials Data on YMn2SiC by Materials Project

description: YMn2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C3- atoms. There are one shorter (2.95 Å) and two longer (2.99 Å) Y–Si bond lengths. All Y–C bond lengths are 2.60 Å. Mn2+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C3- atom. There are two shorter (2.39 Å) and one longer (2.41 Å) Mn–Si bond lengths. The Mn–C bond length is 1.83 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Y3+ and six equivalent Mn2+ atoms. C3- is bonded to four equivalent Y3+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing CY4Mn2 octahedra. The corner-sharing octahedral tilt angles are 21°.
DOI: 10.17188/1656559
title: Materials Data on Mg(B3O8)2 by Materials Project

description: Mg(B3O8)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Mg(B3O8)2 ribbons oriented in the (0, -1, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.08 Å. In the second Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.54 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the fourth 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 1.37–1.39 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.34 Å) and one longer (1.49 Å) B–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a single-bond geometry to one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.31 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mg atom. In the eighth O site, O is bonded in a single-bond geometry to one Mg atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1662149
title: Materials Data on Eu2Co2O5 by Materials Project

description: Eu2Co2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.52 Å. In the second Eu3+ site, Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with four equivalent EuO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight equivalent CoO5 square pyramids. There are four shorter (2.75 Å) and eight longer (2.92 Å) Eu–O bond lengths. Co2+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five equivalent CoO5 square pyramids and faces with four equivalent EuO12 cuboctahedra. There is four shorter (1.96 Å) and one longer (1.97 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Eu3+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded to four equivalent Eu3+ and two equivalent Co2+ atoms to form a mixture of distorted edge and corner-sharing OEu4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1662150
title: Materials Data on Re2Pd(NO2)4 by Materials Project

description: Re2Pd(NO2)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Re2Pd(NO2)4 sheet oriented in the (0, 0, 1) direction. Re5+ is bonded to five O2- atoms to form corner-sharing ReO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.72–2.11 Å. Pd2+ is bonded in a distorted square co-planar geometry to four N1+ atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Pd–N bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one Pd2+ and one O2- atom. The N–O bond length is 1.25 Å. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one O2- atom. The N–O bond length is 1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Re5+ and one N1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Re5+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re5+ atoms.