cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751103
title: Materials Data on LiNbN2 by Materials Project

description: LiNbN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five N3- atoms to form LiN5 trigonal bipyramids that share corners with four equivalent LiN5 trigonal bipyramids, corners with four equivalent NbN5 trigonal bipyramids, edges with two equivalent LiN5 trigonal bipyramids, and edges with four equivalent NbN5 trigonal bipyramids. There are a spread of Li–N bond distances ranging from 2.12–2.36 Å. Nb5+ is bonded to five N3- atoms to form NbN5 trigonal bipyramids that share corners with four equivalent LiN5 trigonal bipyramids, corners with four equivalent NbN5 trigonal bipyramids, edges with two equivalent NbN5 trigonal bipyramids, and edges with four equivalent LiN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.94–2.14 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and two equivalent Nb5+ atoms to form a mixture of corner and edge-sharing NLi3Nb2 trigonal bipyramids. In the second N3- site, N3- is bonded to two equivalent Li1+ and three equivalent Nb5+ atoms to form a mixture of corner and edge-sharing NLi2Nb3 trigonal bipyramids.
DOI: 10.17188/1751105
title: Materials Data on Li4V3P8O29 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: 10.17188/1751106
title: Materials Data on CsAuBr3 by Materials Project

description: CsAuBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent AuBr6 octahedra. All Cs–Br bond lengths are 3.87 Å. Au2+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.74 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Au2+ atoms to form a mixture of distorted edge, face, and corner-sharing BrCs4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1751107
title: Materials Data on LiEu2RuO6 by Materials Project

description: LiEu2RuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Li–O bond distances ranging from 2.03–2.16 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.68 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Ru–O bond distances ranging from 1.94–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Eu3+, and one Ru5+ atom to form distorted corner-sharing OLiEu2Ru trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Eu3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Eu3+, and one Ru5+ atom.
DOI: 10.17188/1751108
title: Materials Data on Li9Co3P8O29 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: 10.17188/1751109
title: Materials Data on RbBi by Materials Project

description: BiRb is Protactinium-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to two equivalent Rb and eight equivalent Bi atoms. Both Rb–Rb bond lengths are 3.34 Å. There are a spread of Rb–Bi bond distances ranging from 3.88–3.92 Å. Bi is bonded in a 10-coordinate geometry to eight equivalent Rb and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.34 Å.
DOI: 10.17188/1751110
title: Materials Data on Tb2Pr2O5 by Materials Project

description: Tb2Pr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to five O atoms to form TbO5 square pyramids that share corners with five equivalent TbO5 square pyramids and faces with four equivalent PrO12 cuboctahedra. There are one shorter (2.12 Å) and four longer (2.20 Å) Tb–O bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Pr–O bond lengths are 2.90 Å. In the second Pr site, Pr is bonded to twelve O atoms to form PrO12 cuboctahedra that share corners with four equivalent PrO12 cuboctahedra, faces with four equivalent PrO12 cuboctahedra, and faces with eight equivalent TbO5 square pyramids. There are eight shorter (3.01 Å) and four longer (3.11 Å) Pr–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Tb and four Pr atoms to form a mixture of distorted corner, edge, and face-sharing OTb2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O site, O is bonded in a linear geometry to two equivalent Tb and four equivalent Pr atoms.
DOI: 10.17188/1751111
title: Materials Data on Sr2TaCoO6 by Materials Project

description: Sr2TaCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent CoO6 octahedra. All Sr–O bond lengths are 2.82 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ta5+, and one Co3+ atom.
DOI: 10.17188/1751112
title: Materials Data on Er11(Ni10C)6 by Materials Project

description: Er11(Ni10C)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.82–2.98 Å. In the second Er site, Er is bonded in a distorted linear geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.11 Å) and eight longer (3.27 Å) Er–Ni bond lengths. Both Er–C bond lengths are 2.59 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Er and one C atom. The Ni–C bond length is 1.84 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Er and twelve Ni atoms. There are four shorter (2.58 Å) and eight longer (2.63 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a single-bond geometry to two equivalent Er, five Ni, and one C atom. There are two shorter (2.45 Å) and two longer (2.49 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.87 Å. In the fourth Ni site, Ni is bonded to three Er and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiEr3Ni9 cuboctahedra. There are one shorter (2.31 Å) and two longer (2.36 Å) Ni–Ni bond lengths. C is bonded in a 6-coordinate geometry to one Er and five Ni atoms.
DOI: 10.17188/1751113
title: Materials Data on KNdTiO4 by Materials Project

description: KNdTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.22 Å. Nd3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.77 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1751115
title: Materials Data on Sm3Pd4 by Materials Project

description: Sm3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.91–3.37 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Sm atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Sm atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Sm and three equivalent Pd atoms. There are one shorter (2.94 Å) and two longer (3.03 Å) Pd–Pd bond lengths.
DOI: 10.17188/1751116
title: Materials Data on MgMnPd2 by Materials Project

description: MgMnPd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgMnPd2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.53 Å. Mn is bonded in a linear geometry to two equivalent Pd atoms. Both Mn–Pd bond lengths are 2.41 Å. Pd is bonded in a linear geometry to one Mg and one Mn atom.
DOI: 10.17188/1751118
title: Materials Data on TiCuRh2 by Materials Project

description: TiRh2Cu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiRh2Cu ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Rh atoms. Both Ti–Rh bond lengths are 2.03 Å. Rh is bonded in a linear geometry to one Ti and one Cu atom. The Rh–Cu bond length is 2.46 Å. Cu is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1751119
title: Materials Data on Sr5Hf2N6 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: 10.17188/1751120
title: Materials Data on Sr3CoRuO6 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: 10.17188/1751121
title: Materials Data on La8Te3SeO8 by Materials Project

description: La8Te3SeO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.55 Å. All La–O bond lengths are 2.39 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All La–Te bond lengths are 3.57 Å. All La–O bond lengths are 2.38 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All La–Te bond lengths are 3.57 Å. All La–O bond lengths are 2.38 Å. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All La–Te bond lengths are 3.58 Å. All La–O bond lengths are 2.38 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted body-centered cubic geometry to eight La3+ atoms. In the second Te2- site, Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent La3+ atoms. Se2- is bonded in a body-centered cubic geometry to eight equivalent La3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.
DOI: 10.17188/1751122
title: Materials Data on WO2 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: 10.17188/1751123
title: Materials Data on NaTi2SiH4O9 by Materials Project

description: (NaTi2SiO7)2(H2)2(H2O)2O2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional and consists of four hydrogen molecules, two hydrogen peroxide molecules, four water molecules, and one NaTi2SiO7 framework. In the NaTi2SiO7 framework, Na is bonded in a 6-coordinate geometry to four equivalent O atoms. All Na–O bond lengths are 2.48 Å. Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. Si is bonded in a tetrahedral geometry to four equivalent O atoms. All Si–O bond lengths are 1.64 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1751124
title: Materials Data on SmCuGe by Materials Project

description: SmCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of face and edge-sharing SmCu6Ge6 cuboctahedra. All Sm–Cu bond lengths are 3.13 Å. All Sm–Ge bond lengths are 3.13 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.47 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cu atoms.
DOI: 10.17188/1751125
title: Materials Data on Li3Fe4SbO8 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: 10.17188/1751126
title: Materials Data on SrCd2Pd by Materials Project

description: SrPdCd2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to three equivalent Pd and ten equivalent Cd atoms. There are one shorter (3.06 Å) and two longer (3.23 Å) Sr–Pd bond lengths. There are a spread of Sr–Cd bond distances ranging from 3.47–3.60 Å. Pd is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Cd atoms. There are two shorter (2.86 Å) and four longer (2.89 Å) Pd–Cd bond lengths. Cd is bonded in a 3-coordinate geometry to five equivalent Sr and three equivalent Pd atoms.
DOI: 10.17188/1751128
title: Materials Data on Li2Mn4O3F8 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: 10.17188/1751129
title: Materials Data on SrCd(IO2)4 by Materials Project

description: SrCd(O2I)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.93 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent O and two equivalent I atoms. Both Cd–O bond lengths are 2.28 Å. There are one shorter (2.74 Å) and one longer (2.80 Å) Cd–I bond lengths. In the second Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent O and two equivalent I atoms. Both Cd–O bond lengths are 2.29 Å. There are one shorter (2.75 Å) and one longer (2.84 Å) Cd–I bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in an L-shaped geometry to one Sr and one I atom. The O–I bond length is 1.87 Å. In the third O site, O is bonded in a distorted water-like geometry to one Cd and two I atoms. There are one shorter (1.93 Å) and one longer (2.67 Å) O–I bond lengths. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Sr and two I atoms. There are one shorter (1.90 Å) and one longer (2.53 Å) O–I bond lengths. In the fifth O site, O is bonded in a 3-coordinate geometry to one Cd and two I atoms. There are one shorter (1.95 Å) and one longer (2.51 Å) O–I bond lengths. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr and two I atoms. There are one shorter (1.87 Å) and one longer (2.66 Å) O–I bond lengths. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.38 Å. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. There are six inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a water-like geometry to two equivalent Cd atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to four O atoms. In the fifth I site, I is bonded in a water-like geometry to two equivalent Cd atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to four O atoms.
DOI: 10.17188/1751130
title: Materials Data on CaSi4NiO10 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: 10.17188/1751131
title: Materials Data on Sr4La2Mg(RuO6)2 by Materials Project

description: Sr4MgLa2(RuO6)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.78 Å. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.18 Å) Mg–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.80 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ru–O bond distances ranging from 1.95–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent La3+ atoms to form distorted OLa4Mg2 octahedra that share corners with fourteen OSr4LaRu octahedra, edges with two equivalent OLa4Mg2 octahedra, and faces with eight OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Ru4+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr4LaRu octahedra, edges with two equivalent OSr4Ru2 octahedra, and faces with eight OSr4LaRu octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Ru4+ atom to form distorted OSr4LaRu octahedra that share corners with seventeen OSr4LaRu octahedra, edges with eight OSr4LaRu octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to five equivalent Sr2+ and one Ru4+ atom to form OSr5Ru octahedra that share corners with seventeen OSr4LaRu octahedra, edges with eight equivalent OSr5Ru octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded to one Sr2+, one Mg2+, and four equivalent La3+ atoms to form distorted OSrLa4Mg octahedra that share corners with seventeen OLa4Mg2 octahedra, edges with eight OSr4LaRu octahedra, and faces with four equivalent OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°.
DOI: 10.17188/1751132
title: Materials Data on Li3Fe(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: 10.17188/1751133
title: Materials Data on Li3Fe2P2(CO7)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