cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280814
title: Materials Data on KB5O8 by Materials Project

description: KB5O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.09 Å. There are five inequivalent B3+ sites. In the first 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 1.34–1.53 Å. In the second 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 1.30–1.49 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the fourth 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 1.32–1.49 Å. In the fifth B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. Both B–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1280820
title: Materials Data on CoSb(CO)3 (SG:141) 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: 10.17188/1280821
title: Materials Data on CrCo3C16NO14 by Materials Project

description: CrCo3C16NO14 is gamma plutonium-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two CrCo3C16NO14 clusters. Cr3+ is bonded in an octahedral geometry to six C+1.38+ atoms. There are a spread of Cr–C bond distances ranging from 1.90–1.95 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.38+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.91 Å. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.38+ atoms. There are a spread of Co–C bond distances ranging from 1.77–1.90 Å. There are eleven inequivalent C+1.38+ sites. In the first C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Cr3+ and one N3- atom. The C–N bond length is 1.19 Å. In the fourth C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.38+ site, C+1.38+ is bonded in a distorted single-bond geometry to three Co2+ and one N3- atom. The C–N bond length is 1.34 Å. In the seventh C+1.38+ site, C+1.38+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+1.38+ site, C+1.38+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. N3- is bonded in a linear geometry to two C+1.38+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.38+ atom.
DOI: 10.17188/1280823
title: Materials Data on Eu2GeO5 by Materials Project

description: Eu2GeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.29–2.62 Å. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.75 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Eu3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Eu3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra.
DOI: 10.17188/1280824
title: Materials Data on SbP2SN3Cl10 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: 10.17188/1280825
title: Materials Data on La3SiAgSe7 by Materials Project

description: La3AgSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.27 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Ag–Se bond lengths are 2.58 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Ag1+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom.
DOI: 10.17188/1280826
title: Materials Data on ThMn4(CuO4)3 by Materials Project

description: ThCu3Mn4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent O2- atoms to form ThO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Th–O bond lengths are 2.59 Å. Mn+3.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Mn–O bond lengths are 2.00 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. O2- is bonded in a 4-coordinate geometry to one Th4+, two equivalent Mn+3.50+, and one Cu2+ atom.
DOI: 10.17188/1280827
title: Materials Data on MoF6 (SG:62) 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: 10.17188/1280828
title: Materials Data on ZnAg2C4(SN)4 by Materials Project

description: Ag2ZnC4(NS)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.74 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.60–2.69 Å. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.97–1.99 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+ and one C4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+ and one C4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one C4+ atom.
DOI: 10.17188/1280829
title: Materials Data on SrBPO5 by Materials Project

description: SrBPO5 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.44 Å) and two longer (1.53 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one B3+, and one P5+ atom.
DOI: 10.17188/1280830
title: Materials Data on Fe3C10SO10 by Materials Project

description: Fe3C9SO9CO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and four Fe3C9SO9 clusters. In each Fe3C9SO9 cluster, there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three C+1.60+ and one S2- atom. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.24 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to three C+1.60+ and one S2- atom. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.24 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three C+1.60+ and one S2- atom. There is one shorter (1.78 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.25 Å. There are nine inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 3-coordinate geometry to three Fe2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.
DOI: 10.17188/1280831
title: Materials Data on NaTiFeO4 by Materials Project

description: NaFeTiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.69 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three equivalent Fe3+ atoms to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one ONa2Ti2Fe trigonal bipyramid, corners with two equivalent OTiFe3 trigonal pyramids, edges with two equivalent ONa2Ti2Fe trigonal bipyramids, and edges with two equivalent OTiFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Ti4+, and one Fe3+ atom to form distorted ONa2Ti2Fe trigonal bipyramids that share a cornercorner with one OTiFe3 trigonal pyramid, edges with two equivalent ONa2Ti2Fe trigonal bipyramids, and edges with two equivalent OTiFe3 trigonal pyramids.
DOI: 10.17188/1280832
title: Materials Data on Zr2Cl5 by Materials Project

description: Zr2Cl5 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Zr+2.50+ is bonded to five Cl1- atoms to form corner-sharing ZrCl5 square pyramids. There are a spread of Zr–Cl bond distances ranging from 2.54–2.63 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Zr+2.50+ atoms.
DOI: 10.17188/1280834
title: Materials Data on KTiAsO5 by Materials Project

description: KTiOAsO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.17 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.18 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.77–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.81–2.08 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is one shorter (1.70 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ti4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ti4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one As5+ atom.
DOI: 10.17188/1280837
title: Materials Data on K2IrCBr5O by Materials Project

description: K2IrCOBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.42–3.88 Å. Ir3+ is bonded in an octahedral geometry to one O2- and five Br1- atoms. The Ir–O bond length is 2.09 Å. There are a spread of Ir–Br bond distances ranging from 2.43–2.53 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. O2- is bonded in a linear geometry to one Ir3+ and one C2+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ir3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ir3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ir3+ atom. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one Ir3+ atom to form distorted corner-sharing BrK4Ir square pyramids.
DOI: 10.17188/1280838
title: Materials Data on GeOs2C8(ClO2)4 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