cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751966
title: Materials Data on K2Mn(C2O5)2 by Materials Project

description: K2Mn(C2O5)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.41 Å. Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.69–2.10 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.29 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mn2+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Mn2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mn2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mn2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom.
DOI: 10.17188/1751967
title: Materials Data on Li17(WO3)19 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: 10.17188/1751968
title: Materials Data on RbSm2Cl5 by Materials Project

description: RbSm2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.11–3.77 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.78–3.44 Å. In the second Sm2+ site, Sm2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.81–3.43 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Sm2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sm2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sm2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sm2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Sm2+ atoms.
DOI: 10.17188/1751969
title: Materials Data on LiCa2Sn by Materials Project

description: LiCa2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCa2Sn ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Ca atoms. Both Li–Ca bond lengths are 3.39 Å. Ca is bonded in a distorted linear geometry to one Li and one Sn atom. The Ca–Sn bond length is 3.08 Å. Sn is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1751970
title: Materials Data on LiV(PO4)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: 10.17188/1751971
title: Materials Data on Li4Cr3Sn3(SbO8)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: 10.17188/1751972
title: Materials Data on Si2MoO6 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: 10.17188/1751973
title: Materials Data on Ca4Mn2Al2O11 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: 10.17188/1751974
title: Materials Data on La6Mn(SiS7)2 by Materials Project

description: La6Mn(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.19 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.13 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.61 Å) and three longer (2.62 Å) Mn–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom.
DOI: 10.17188/1751975
title: Materials Data on VF5 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: 10.17188/1751977
title: Materials Data on AcMnO3 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: 10.17188/1751978
title: Materials Data on KCrPCO7 by Materials Project

description: KCrCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.48 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+, one Cr4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cr4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Cr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cr4+, and one P5+ atom.
DOI: 10.17188/1751979
title: Materials Data on DyCo5P3 by Materials Project

description: DyCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to six P3- atoms to form distorted DyP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent DyP6 pentagonal pyramids. There are a spread of Dy–P bond distances ranging from 2.78–2.85 Å. There are five inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.20–2.57 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent DyP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent DyP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.29–2.31 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent DyP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent DyP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.16–2.33 Å. In the fourth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent DyP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent DyP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.27–2.29 Å. In the fifth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent DyP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one DyP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.14–2.23 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Dy3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Dy3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Dy3+ and seven Co+1.20+ atoms.
DOI: 10.17188/1751980
title: Materials Data on Mn4(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1751982
title: Materials Data on Rb3TbCl6 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: 10.17188/1751983
title: Materials Data on LiCo(CO3)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: 10.17188/1751984
title: Materials Data on ThAl2Ni3 by Materials Project

description: ThNi3Al2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to twelve equivalent Ni and six equivalent Al atoms. All Th–Ni bond lengths are 3.28 Å. All Th–Al bond lengths are 3.08 Å. Ni is bonded to four equivalent Th and four equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing NiTh4Al4 cuboctahedra. All Ni–Al bond lengths are 2.45 Å. Al is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Ni atoms.
DOI: 10.17188/1751985
title: Materials Data on Li4Cr3Cu3(WO8)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: 10.17188/1751986
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, an edgeedge with one CoO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. 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 equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (1.92 Å) and four longer (2.14 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are two shorter (1.93 Å) and four longer (2.14 Å) Mn–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (1.92 Å) and four longer (2.12 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.67+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, two Mn+2.67+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1751987
title: Materials Data on YGa3NiGe by Materials Project

description: YNiGa3Ge crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four equivalent Ni, eight Ga, and four equivalent Ge atoms. All Y–Ni bond lengths are 3.37 Å. There are four shorter (3.17 Å) and four longer (3.35 Å) Y–Ga bond lengths. All Y–Ge bond lengths are 3.06 Å. In the second Y site, Y is bonded to eight Ga and four equivalent Ge atoms to form distorted YGa8Ge4 cuboctahedra that share corners with four equivalent YGa8Ge4 cuboctahedra, faces with four equivalent YGa8Ge4 cuboctahedra, and faces with four equivalent GeY4Ga8 cuboctahedra. There are four shorter (3.01 Å) and four longer (3.10 Å) Y–Ga bond lengths. All Y–Ge bond lengths are 2.98 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Ga atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent Y, four equivalent Ga, and one Ge atom. All Ni–Ga bond lengths are 2.35 Å. The Ni–Ge bond length is 2.25 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Y, two equivalent Ni, and two equivalent Ge atoms. Both Ga–Ge bond lengths are 3.14 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Ni, five Ga, and two equivalent Ge atoms. There are one shorter (2.60 Å) and four longer (2.98 Å) Ga–Ga bond lengths. Both Ga–Ge bond lengths are 2.69 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Y, two equivalent Ni, five Ga, and two equivalent Ge atoms. All Ga–Ga bond lengths are 2.98 Å. Both Ga–Ge bond lengths are 2.97 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Y and eight Ga atoms to form distorted GeY4Ga8 cuboctahedra that share corners with four equivalent GeY4Ga8 cuboctahedra, faces with four equivalent YGa8Ge4 cuboctahedra, and faces with four equivalent GeY4Ga8 cuboctahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y, one Ni, and four equivalent Ga atoms.
DOI: 10.17188/1751988
title: Materials Data on GdY3 by Materials Project

description: GdY3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Y atoms to form GdY12 cuboctahedra that share corners with twelve equivalent GdY12 cuboctahedra, edges with twenty-four equivalent YGd4Y8 cuboctahedra, faces with six equivalent GdY12 cuboctahedra, and faces with twelve equivalent YGd4Y8 cuboctahedra. All Gd–Y bond lengths are 3.60 Å. Y is bonded to four equivalent Gd and eight equivalent Y atoms to form YGd4Y8 cuboctahedra that share corners with twelve equivalent YGd4Y8 cuboctahedra, edges with eight equivalent GdY12 cuboctahedra, edges with sixteen equivalent YGd4Y8 cuboctahedra, faces with four equivalent GdY12 cuboctahedra, and faces with fourteen equivalent YGd4Y8 cuboctahedra. All Y–Y bond lengths are 3.60 Å.
DOI: 10.17188/1751989
title: Materials Data on Zr5(GeN3)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1751990
title: Materials Data on Yb(YSe2)2 by Materials Project

description: Yb(YSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, edges with five YSe6 octahedra, edges with two equivalent YbSe7 pentagonal bipyramids, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–66°. There are a spread of Yb–Se bond distances ranging from 2.99–3.16 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three equivalent YSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with six YSe6 octahedra, and an edgeedge with one YbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three equivalent YSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with four YSe6 octahedra, and edges with four equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Y–Se bond distances ranging from 2.85–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing SeYb2Y3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent Yb2+ and three Y3+ atoms to form SeYb2Y3 square pyramids that share corners with two equivalent SeYb3Y2 square pyramids, corners with two equivalent SeYb2Y3 trigonal bipyramids, edges with five SeYb2Y3 square pyramids, and edges with three equivalent SeYb2Y3 trigonal bipyramids. In the third Se2- site, Se2- is bonded to three equivalent Yb2+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeYb3Y2 square pyramids. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms.