cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711118
title: Materials Data on La21Mn8Bi7C12 by Materials Project

description: La21Mn8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both La–C bond lengths are 2.56 Å. There are two shorter (3.46 Å) and one longer (4.02 Å) La–Bi bond lengths. In the second La site, La is bonded to three equivalent C and three equivalent Bi atoms to form distorted LaBi3C3 octahedra that share corners with six equivalent LaBi3C3 octahedra, edges with three equivalent LaBi3C3 octahedra, and a faceface with one LaBi6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. All La–C bond lengths are 2.70 Å. All La–Bi bond lengths are 3.42 Å. In the third La site, La is bonded to six equivalent Bi atoms to form face-sharing LaBi6 octahedra. All La–Bi bond lengths are 3.46 Å. Mn is bonded in a trigonal planar geometry to three equivalent C atoms. All Mn–C bond lengths are 1.93 Å. C is bonded to four La and two equivalent Mn atoms to form distorted CLa4Mn2 octahedra that share corners with two equivalent BiLa12 cuboctahedra and edges with five equivalent CLa4Mn2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine La atoms. In the second Bi site, Bi is bonded to twelve equivalent La atoms to form BiLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 44°.
DOI: 10.17188/1711119
title: Materials Data on Yb2Se3 by Materials Project

description: Yb2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Yb–Se bond distances ranging from 2.84–2.99 Å. In the second Yb3+ site, Yb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Yb–Se bond distances ranging from 2.89–3.02 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Yb3+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the second Se2- site, Se2- is bonded in a see-saw-like geometry to four Yb3+ atoms.
DOI: 10.17188/1711120
title: Materials Data on ZnCu2SiSe4 by Materials Project

description: Cu2ZnSiSe4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SiSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.45 Å) Cu–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent SiSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.46–2.53 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.32–2.34 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SeZnCu2Si tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SeZnCu2Si tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SeZnCu2Si tetrahedra.
DOI: 10.17188/1711121
title: Materials Data on Zr2CoCu by Materials Project

description: Zr2CoCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2CoCu ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Co and one Cu atom. The Zr–Co bond length is 2.20 Å. The Zr–Cu bond length is 2.67 Å. Co is bonded in a linear geometry to two equivalent Zr atoms. Cu is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1711122
title: Materials Data on Fe4P9O32 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: 10.17188/1711123
title: Materials Data on LuZnPd by Materials Project

description: LuPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (2.90 Å) and one longer (2.94 Å) Lu–Pd bond lengths. There are two shorter (3.11 Å) and four longer (3.20 Å) Lu–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.64 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.75 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Lu and four Pd atoms.
DOI: 10.17188/1711124
title: Materials Data on CsTmZnTe3 by Materials Project

description: CsTmZnTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.94–4.18 Å. Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share corners with two equivalent TmTe6 octahedra, edges with two equivalent TmTe6 octahedra, and edges with four equivalent ZnTe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. All Tm–Te bond lengths are 3.07 Å. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four equivalent TmTe6 octahedra. There are two shorter (2.65 Å) and two longer (2.76 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Tm3+, and one Zn2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1711125
title: Materials Data on Cr7FeO12 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: 10.17188/1711126
title: Materials Data on CeSb2Au by Materials Project

description: CeAuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.24 Å) and four longer (3.33 Å) Ce–Sb bond lengths. Au3+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing AuSb4 tetrahedra. All Au–Sb bond lengths are 2.90 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.16 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Au3+ atoms.
DOI: 10.17188/1711127
title: Materials Data on Li10Fe(SiO5)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: 10.17188/1711128
title: Materials Data on PaInPd2 by Materials Project

description: PaPd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Pa–Pd bond lengths are 2.98 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent In atoms. All Pd–In bond lengths are 2.98 Å. In is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1711129
title: Materials Data on Rb3Dy by Materials Project

description: Rb3Dy is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Dy atoms to form distorted RbRb8Dy4 cuboctahedra that share corners with four equivalent DyRb12 cuboctahedra, corners with fourteen equivalent RbRb8Dy4 cuboctahedra, edges with six equivalent DyRb12 cuboctahedra, edges with twelve equivalent RbRb8Dy4 cuboctahedra, faces with four equivalent DyRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Dy4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.39–4.69 Å. There are two shorter (4.51 Å) and two longer (4.54 Å) Rb–Dy bond lengths. Dy is bonded to twelve equivalent Rb atoms to form DyRb12 cuboctahedra that share corners with six equivalent DyRb12 cuboctahedra, corners with twelve equivalent RbRb8Dy4 cuboctahedra, edges with eighteen equivalent RbRb8Dy4 cuboctahedra, faces with eight equivalent DyRb12 cuboctahedra, and faces with twelve equivalent RbRb8Dy4 cuboctahedra.
DOI: 10.17188/1711130
title: Materials Data on Mg3MnO4 by Materials Project

description: Mg3MnO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.16 Å) and four longer (2.17 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.17 Å) Mg–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent MnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.17 Å) and two longer (2.23 Å) Mn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form OMg5Mn octahedra that share corners with six equivalent OMg5Mn octahedra and edges with twelve OMg4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OMg4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.16 Å. In the fourth O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.16 Å) and two longer (2.17 Å) O–Mg bond lengths. Both O–Mn bond lengths are 2.17 Å. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.17 Å. Both O–Mn bond lengths are 2.17 Å.
DOI: 10.17188/1711131
title: Materials Data on KTiSi3O11 by Materials Project

description: (KTiSi3O10)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KTiSi3O10 framework. In the KTiSi3O10 framework, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.77–3.16 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Ti and one Si atom. In the third O site, O is bonded in a single-bond geometry to one K atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Ti, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ti and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms.
DOI: 10.17188/1711132
title: Materials Data on HoCo5P3 by Materials Project

description: HoCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to six P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent HoP6 pentagonal pyramids. There are a spread of Ho–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 2.20–2.58 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 HoP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent HoP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.28–2.31 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 HoP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent HoP6 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 HoP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent HoP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.26–2.30 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 HoP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one HoP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.22 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Co+1.20+ atoms.
DOI: 10.17188/1711133
title: Materials Data on MnCdRh2 by Materials Project

description: MnRh2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnRh2Cd ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Rh atoms. Both Mn–Rh bond lengths are 2.06 Å. Rh is bonded in a linear geometry to one Mn and one Cd atom. The Rh–Cd bond length is 2.78 Å. Cd is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1711134
title: Materials Data on YbF3 by Materials Project

description: YbF3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to fourteen F1- atoms. There are eight shorter (2.41 Å) and six longer (2.78 Å) Yb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Yb3+ and four equivalent F1- atoms to form a mixture of face, edge, and corner-sharing FYb4F4 tetrahedra. All F–F bond lengths are 2.41 Å. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six equivalent Yb3+ and eight equivalent F1- atoms.
DOI: 10.17188/1711136
title: Materials Data on BH10C3NF4 by Materials Project

description: C3H7NH3BF4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two trimethylazanium molecules and two BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.44 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1711137
title: Materials Data on Y2InNi2 by Materials Project

description: Y2Ni2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.85 Å) and four longer (2.90 Å) Y–Ni bond lengths. All Y–In bond lengths are 3.32 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Y, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.54 Å. Both Ni–In bond lengths are 2.97 Å. In is bonded to eight equivalent Y and four equivalent Ni atoms to form a mixture of corner and face-sharing InY8Ni4 cuboctahedra.
DOI: 10.17188/1711139
title: Materials Data on LiPr3 by Materials Project

description: LiPr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Pr atoms to form LiPr12 cuboctahedra that share corners with twelve equivalent LiPr12 cuboctahedra, edges with twenty-four equivalent PrLi4Pr8 cuboctahedra, faces with six equivalent LiPr12 cuboctahedra, and faces with twelve equivalent PrLi4Pr8 cuboctahedra. All Li–Pr bond lengths are 3.58 Å. Pr is bonded to four equivalent Li and eight equivalent Pr atoms to form PrLi4Pr8 cuboctahedra that share corners with twelve equivalent PrLi4Pr8 cuboctahedra, edges with eight equivalent LiPr12 cuboctahedra, edges with sixteen equivalent PrLi4Pr8 cuboctahedra, faces with four equivalent LiPr12 cuboctahedra, and faces with fourteen equivalent PrLi4Pr8 cuboctahedra. All Pr–Pr bond lengths are 3.58 Å.
DOI: 10.17188/1711140
title: Materials Data on LiFePO4 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: 10.17188/1711141
title: Materials Data on Rb3SbI6 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: 10.17188/1711142
title: Materials Data on K2ScTlF6 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: 10.17188/1711143
title: Materials Data on Ho2InNi2 by Materials Project

description: Ho2Ni2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.83 Å) and four longer (2.85 Å) Ho–Ni bond lengths. All Ho–In bond lengths are 3.29 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Ho, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.50 Å. Both Ni–In bond lengths are 2.96 Å. In is bonded to eight equivalent Ho and four equivalent Ni atoms to form a mixture of face and corner-sharing InHo8Ni4 cuboctahedra.