cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676973
title: Materials Data on YGa3(BO3)4 by Materials Project

description: YGa3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 pentagonal pyramids that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Y–O bond lengths are 2.35 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent YO6 pentagonal pyramids and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom.
DOI: 10.17188/1676974
title: Materials Data on Li2Mn3FeO8 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: 10.17188/1676975
title: Materials Data on Y3AlNiS7 by Materials Project

description: Y3NiAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share a cornercorner with one NiS6 octahedra, corners with six equivalent YS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one NiS6 octahedra, edges with four equivalent YS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Y–S bond distances ranging from 2.75–2.94 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with three equivalent YS7 pentagonal bipyramids, edges with three equivalent YS7 pentagonal bipyramids, faces with two equivalent NiS6 octahedra, and faces with three equivalent YS7 pentagonal bipyramids. There are three shorter (2.40 Å) and three longer (2.53 Å) Ni–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six equivalent YS7 pentagonal bipyramids and edges with three equivalent YS7 pentagonal bipyramids. There are one shorter (2.23 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Y3+ and two equivalent Ni2+ atoms to form distorted SY3Ni2 square pyramids that share corners with two equivalent SY3Ni2 square pyramids, corners with three equivalent SY3Al tetrahedra, edges with four equivalent SY3Ni2 square pyramids, and faces with two equivalent SY3Ni2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Al3+ atom. In the third S2- site, S2- is bonded to three equivalent Y3+ and one Al3+ atom to form distorted corner-sharing SY3Al tetrahedra.
DOI: 10.17188/1676976
title: Materials Data on Ca2Si3O11 by Materials Project

description: (Ca4Si6O19)2(O2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two oxygen molecules, two water molecules, and one Ca4Si6O19 framework. In the Ca4Si6O19 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.61 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.67 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the tenth O site, O is bonded in a single-bond geometry to one Ca atom.
DOI: 10.17188/1676977
title: Materials Data on Ta2CrNO5 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: 10.17188/1676978
title: Materials Data on K(FeP)2 by Materials Project

description: K(FeP)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All K–P bond lengths are 3.40 Å. Fe+2.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing FeP4 tetrahedra. All Fe–P bond lengths are 2.19 Å. P3- is bonded in a 4-coordinate geometry to four equivalent K1+ and four equivalent Fe+2.50+ atoms.
DOI: 10.17188/1676979
title: Materials Data on C13Cl12 by Materials Project

description: (C)2(CCl)10CCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty chloromethane molecules, two dichloromethane molecules, and four methane molecules.
DOI: 10.17188/1676980
title: Materials Data on Ca2MgCd by Materials Project

description: Ca2MgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Ca–Mg bond lengths are 3.38 Å. All Ca–Cd bond lengths are 3.38 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1676981
title: Materials Data on Zn3(PO6)2 by Materials Project

description: Zn3(PO5)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Zn3(PO5)2 framework. In the Zn3(PO5)2 framework, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent PO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.93 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.
DOI: 10.17188/1676983
title: Materials Data on EuMg(BO2)5 by Materials Project

description: MgEu(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.36 Å. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.34–2.71 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Eu3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Eu3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+, one Eu3+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mg2+, one Eu3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Eu3+ and two B3+ atoms.
DOI: 10.17188/1676985
title: Materials Data on Mn2CuO4 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: 10.17188/1676986
title: Materials Data on Li4Si2NiO7 by Materials Project

description: Li4NiSi2O7 is Stannite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO4 tetrahedra, corners with five equivalent SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. Ni2+ is bonded to four O2- atoms to form distorted NiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.98 Å) Ni–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent NiO4 tetrahedra, and corners with nine LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form corner-sharing OLi2SiNi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Ni2+, and one Si4+ atom to form corner-sharing OLi2SiNi tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Si4+ atoms to form corner-sharing OLi2Si2 tetrahedra.
DOI: 10.17188/1676987
title: Materials Data on LiCo5O7F 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: 10.17188/1676988
title: Materials Data on Cs4Te(PO6)3 by Materials Project

description: Cs4Te(PO6)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.44 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.56 Å. In the third Cs site, Cs is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.61 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–1.94 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one P atom. In the third O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the fourth O site, O is bonded in a single-bond geometry to three Cs and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Cs and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and one Te atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and one Te atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the eleventh O site, O is bonded in a single-bond geometry to two Cs and one P atom.
DOI: 10.17188/1676989
title: Materials Data on Li2MnP2O7 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: 10.17188/1676990
title: Materials Data on K3Rb3Zn4Sn3Se13 by Materials Project

description: K3Rb3Zn4Sn3Se13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.38–3.96 Å. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.98 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.51 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three ZnSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.56 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four ZnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.58 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Zn2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four Zn2+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent K1+, one Zn2+, and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Zn2+, and one Sn4+ atom.
DOI: 10.17188/1676991
title: Materials Data on Ba2Mn5O10 by Materials Project

description: Ba2Mn5O10 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.34 Å. There are three inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Mn–O bond distances ranging from 1.92–2.20 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are two shorter (1.91 Å) and four longer (2.23 Å) Mn–O bond lengths. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Mn–O bond distances ranging from 1.91–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mn+3.20+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and three Mn+3.20+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Mn+3.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Mn+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Mn+3.20+ atoms.
DOI: 10.17188/1676992
title: Materials Data on Sr5Mn(Fe2O5)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: 10.17188/1676993
title: Materials Data on K3AsS3 by Materials Project

description: K3AsS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are three shorter (3.22 Å) and three longer (3.29 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.17 Å) and three longer (3.33 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–64°. There are three shorter (3.43 Å) and three longer (3.62 Å) K–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. S2- is bonded to six K1+ and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing SK6As pentagonal bipyramids.
DOI: 10.17188/1676994
title: Materials Data on CuAsSe2 by Materials Project

description: CuAsSe2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent AsSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. As3+ is bonded to four equivalent Se2- atoms to form AsSe4 tetrahedra that share corners with four equivalent AsSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All As–Se bond lengths are 2.64 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent As3+ atoms to form corner-sharing SeCu2As2 tetrahedra.
DOI: 10.17188/1676995
title: Materials Data on BiH14C4N8Cl5O2 by Materials Project

description: (C2N4H7O)2BiCl5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight ureidodiaminomethylium molecules and two BiCl5 ribbons oriented in the (1, 0, 0) direction. In each BiCl5 ribbon, Bi3+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Bi–Cl bond distances ranging from 2.56–2.92 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom.