cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1694929
title: Materials Data on CuBi2Se3O11 by Materials Project

description: CuBi2Se3O11 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.77–2.28 Å. Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.73 Å. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.76 Å) and one longer (1.77 Å) Se–O bond length. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded to four equivalent Bi5+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi5+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi5+ and one Se+3.33+ atom.
DOI: 10.17188/1694930
title: Materials Data on Ho2AlCd by Materials Project

description: Ho2CdAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Al atoms. All Ho–Cd bond lengths are 3.17 Å. All Ho–Al bond lengths are 3.17 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1694931
title: Materials Data on RbLu(WO4)2 by Materials Project

description: RbLu(WO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.19 Å. Lu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.81 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.77–2.38 Å. In the second W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.76–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Lu3+, and two W6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, two equivalent Lu3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and two W6+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Lu3+, and one W6+ atom.
DOI: 10.17188/1694932
title: Materials Data on SmEuZn2 by Materials Project

description: EuSmZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Eu–Zn bond lengths are 3.21 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Sm–Zn bond lengths are 3.21 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Sm atoms.
DOI: 10.17188/1694933
title: Materials Data on Li4Fe3NiO8 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: 10.17188/1694934
title: Materials Data on ErCo3Ni2 by Materials Project

description: ErCo3Ni2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a distorted hexagonal planar geometry to twelve equivalent Co and six equivalent Ni atoms. All Er–Co bond lengths are 3.14 Å. All Er–Ni bond lengths are 2.78 Å. Co is bonded to four equivalent Er, four equivalent Co, and four equivalent Ni atoms to form CoEr4Co4Ni4 cuboctahedra that share corners with eight equivalent NiEr3Co6 cuboctahedra, corners with sixteen equivalent CoEr4Co4Ni4 cuboctahedra, edges with eight equivalent NiEr3Co6 cuboctahedra, edges with ten equivalent CoEr4Co4Ni4 cuboctahedra, faces with four equivalent NiEr3Co6 cuboctahedra, and faces with ten equivalent CoEr4Co4Ni4 cuboctahedra. All Co–Co bond lengths are 2.41 Å. All Co–Ni bond lengths are 2.45 Å. Ni is bonded to three equivalent Er and six equivalent Co atoms to form distorted NiEr3Co6 cuboctahedra that share corners with twelve equivalent CoEr4Co4Ni4 cuboctahedra, corners with fifteen equivalent NiEr3Co6 cuboctahedra, edges with twelve equivalent CoEr4Co4Ni4 cuboctahedra, faces with five equivalent NiEr3Co6 cuboctahedra, and faces with six equivalent CoEr4Co4Ni4 cuboctahedra.
DOI: 10.17188/1694935
title: Materials Data on Na2Ca6Mg7Fe(SiO3)16 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: 10.17188/1694936
title: Materials Data on RbZrCu3Se4 by Materials Project

description: RbZrCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Rb1+ is bonded to four equivalent Se2- atoms to form RbSe4 tetrahedra that share corners with four equivalent ZrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Rb–Se bond lengths are 3.00 Å. Zr4+ is bonded to four equivalent Se2- atoms to form ZrSe4 tetrahedra that share corners with four equivalent RbSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Zr–Se bond lengths are 2.50 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent RbSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent ZrSe4 tetrahedra. All Cu–Se bond lengths are 2.68 Å. Se2- is bonded to one Rb1+, one Zr4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeRbZrCu3 trigonal bipyramids.
DOI: 10.17188/1694938
title: Materials Data on LaC2ClO7 by Materials Project

description: LaCO5ClCO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four carbon dioxide molecules and two LaCO5Cl ribbons oriented in the (0, 0, 1) direction. In each LaCO5Cl ribbon, La is bonded in a 1-coordinate geometry to three O and one Cl atom. There are a spread of La–O bond distances ranging from 2.02–2.89 Å. The La–Cl bond length is 2.92 Å. C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one La and one C atom. In the third O site, O is bonded in a single-bond geometry to one La and one Cl atom. The O–Cl bond length is 2.42 Å. In the fourth O site, O is bonded in an L-shaped geometry to one La and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one O atom. Cl is bonded in a distorted bent 120 degrees geometry to one La and one O atom.
DOI: 10.17188/1694939
title: Materials Data on LaCo2Ni3 by Materials Project

description: LaNi3.0Co2.0 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to six equivalent Co and twelve equivalent Ni atoms. All La–Co bond lengths are 2.86 Å. All La–Ni bond lengths are 3.18 Å. Co is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Ni atoms. All Co–Ni bond lengths are 2.46 Å. Ni is bonded to four equivalent La, four equivalent Co, and four equivalent Ni atoms to form a mixture of edge, face, and corner-sharing NiLa4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å.
DOI: 10.17188/1694940
title: Materials Data on BaAgSeF by Materials Project

description: BaFAgSe is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent F1- atoms. All Ba–Se bond lengths are 3.47 Å. All Ba–F bond lengths are 2.68 Å. Ag1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing AgSe4 tetrahedra. All Ag–Se bond lengths are 2.80 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ag1+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.
DOI: 10.17188/1694941
title: Materials Data on Mn7PbO12 by Materials Project

description: PbMn3Mn4O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–O bond distances ranging from 1.97–2.07 Å. In the third Mn+3.14+ site, Mn+3.14+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Mn–O bond lengths are 1.99 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share faces with eight MnO6 octahedra. There are six shorter (2.71 Å) and six longer (2.78 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.14+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.14+ and one Pb2+ atom.
DOI: 10.17188/1694942
title: Materials Data on Nb6I11 by Materials Project

description: Nb6I11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.04 Å. In the second Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.02 Å. In the third Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.03 Å. In the fourth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.05 Å. In the fifth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–3.00 Å. In the sixth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. There are eleven inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the second I site, I is bonded in a bent 150 degrees geometry to two Nb atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 1-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the sixth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the tenth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the eleventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms.
DOI: 10.17188/1694943
title: Materials Data on Li4Ni5SbO12 by Materials Project

description: Li4Ni5SbO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. There are three inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.03 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with three equivalent NiO6 octahedra and edges with three equivalent SbO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.98–2.12 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.93 Å) and four longer (2.05 Å) Ni–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six equivalent NiO6 octahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ni3+, and one Sb5+ atom to form distorted OLi2Ni2Sb square pyramids that share corners with three equivalent OLi2Ni2Sb square pyramids, corners with two equivalent OLi2Ni3 trigonal bipyramids, edges with four equivalent OLi2Ni2Sb square pyramids, and an edgeedge with one OLi2Ni3 trigonal bipyramid. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ni3+ atoms to form distorted OLi2Ni3 trigonal bipyramids that share corners with two equivalent OLi2Ni2Sb square pyramids, corners with three equivalent OLi2Ni3 trigonal bipyramids, an edgeedge with one OLi2Ni2Sb square pyramid, and edges with four equivalent OLi2Ni3 trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ni3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one Sb5+ atom.
DOI: 10.17188/1694944
title: Materials Data on Mn2(CO3)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: 10.17188/1694945
title: Materials Data on ZnS 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: 10.17188/1694946
title: Materials Data on CoH2CO3 by Materials Project

description: CoCH2O3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Co–O bond distances ranging from 2.05–2.17 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Co2+ and one H1+ atom.
DOI: 10.17188/1694947
title: Materials Data on YbBiO3 by Materials Project

description: BiYbO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with three equivalent BiO6 octahedra, corners with six equivalent YbO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are three shorter (2.33 Å) and three longer (2.44 Å) Yb–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, corners with three equivalent YbO6 pentagonal pyramids, edges with three equivalent YbO6 pentagonal pyramids, and a faceface with one YbO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 42°. There are three shorter (2.22 Å) and three longer (2.31 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Yb3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1694948
title: Materials Data on Cu3Mo8Br2O23 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: 10.17188/1694949
title: Materials Data on LiGd2Al by Materials Project

description: LiGd2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. All Li–Gd bond lengths are 3.18 Å. Gd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Al atoms. All Gd–Al bond lengths are 3.18 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1694950
title: Materials Data on TiAsRu by Materials Project

description: TiRuAs crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to four Ru and five As atoms. There are two shorter (2.97 Å) and two longer (3.07 Å) Ti–Ru bond lengths. There are a spread of Ti–As bond distances ranging from 2.53–2.69 Å. In the second Ti site, Ti is bonded in a 9-coordinate geometry to four Ru and five As atoms. All Ti–Ru bond lengths are 2.85 Å. There are a spread of Ti–As bond distances ranging from 2.68–2.74 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to six Ru and five As atoms. There are a spread of Ti–Ru bond distances ranging from 2.78–2.89 Å. There are a spread of Ti–As bond distances ranging from 2.68–2.92 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, one Ru, and four As atoms. The Ru–Ru bond length is 2.84 Å. There are a spread of Ru–As bond distances ranging from 2.49–2.52 Å. In the second Ru site, Ru is bonded in a 12-coordinate geometry to six Ti, two equivalent Ru, and four As atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Ru–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Ti and three Ru atoms. In the second As site, As is bonded in a 1-coordinate geometry to three Ti and six Ru atoms.
DOI: 10.17188/1694952
title: Materials Data on Mn3Cr3O8 by Materials Project

description: Cr3Mn3O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CrO6 octahedra. All Cr–O bond lengths are 2.04 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.06 Å) and one longer (2.08 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Mn–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr+3.33+ and one Mn2+ atom to form distorted OMnCr3 trigonal pyramids that share corners with twelve OMnCr3 trigonal pyramids and edges with three equivalent OMn2Cr2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Cr+3.33+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing OMn2Cr2 trigonal pyramids.