cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281150
title: Materials Data on Co4Ge(CO)13 by Materials Project

description: (Co(CO)3)3Co(CO)4Ge crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six akos016035116 molecules, two germanium molecules, and two Co(CO)4 clusters. In each Co(CO)4 cluster, Co2+ is bonded in a trigonal pyramidal geometry to four C+1.08+ atoms. There is one shorter (1.77 Å) and three longer (1.78 Å) Co–C bond length. There are four inequivalent C+1.08+ sites. In the first C+1.08+ site, C+1.08+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.08+ site, C+1.08+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.08+ site, C+1.08+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.08+ site, C+1.08+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.08+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.08+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.08+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.08+ atom.
DOI: 10.17188/1281151
title: Materials Data on Rb5LiSi2NiO8 (SG:15) 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: 10.17188/1281152
title: Materials Data on Ge2RuC4(Cl3O2)2 by Materials Project

description: Ru(CO)4(GeCl3)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight trichlorogermane molecules and four Ru(CO)4 clusters. In each Ru(CO)4 cluster, Ru6+ is bonded in a rectangular see-saw-like geometry to four C atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Ru–C bond length. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Ru6+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C site, C is bonded in a distorted linear geometry to one Ru6+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C site, C is bonded in a distorted linear geometry to one Ru6+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C site, C is bonded in a linear geometry to one Ru6+ and one O2- atom. The C–O bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1281157
title: Materials Data on PC2S2N3 by Materials Project

description: C2PN3S2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one C2PN3S2 cluster. 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 1.21 Å. The C–S bond length is 1.56 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 1.21 Å. The C–S bond length is 1.56 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 1.21 Å. The C–S bond length is 1.56 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 1.21 Å. The C–S bond length is 1.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is two shorter (1.58 Å) and two longer (1.66 Å) P–N bond length. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.66 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1281158
title: Materials Data on PNCl2 by Materials Project

description: PNCl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four 2,2,4,4,6,6,8,8,10,10-decachloro-1,3,5,7,9,2,4,6,8,10-pentazapentaphosphecane-2,4,6,8,10-pentaium molecules. there are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.58 Å) P–N bond length. Both P–Cl bond lengths are 2.03 Å. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.57 Å. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. In the fourth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.58 Å) P–N bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) P–Cl bond lengths. In the fifth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) P–Cl bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1281160
title: Materials Data on Li(FeGe)6 by Materials Project

description: Li(FeGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to twelve equivalent Fe and eight Ge atoms to form distorted corner-sharing LiFe12Ge8 hexagonal bipyramids. All Li–Fe bond lengths are 3.22 Å. There are two shorter (2.70 Å) and six longer (2.86 Å) Li–Ge bond lengths. In the second Li site, Li is bonded to twelve Fe and eight Ge atoms to form a mixture of distorted corner and face-sharing LiFe12Ge8 hexagonal bipyramids. There are six shorter (3.20 Å) and six longer (3.22 Å) Li–Fe bond lengths. There are two shorter (2.69 Å) and six longer (2.88 Å) Li–Ge bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Li, four Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.51 Å. There are four shorter (2.47 Å) and two longer (2.61 Å) Fe–Ge bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Li, four equivalent Fe, and six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.46–2.60 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Fe, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to one Li and six Fe atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Li and six Fe atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.59 Å.
DOI: 10.17188/1281161
title: Materials Data on CaMg3(CO3)4 by Materials Project

description: CaMg3(CO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ca–O bond lengths are 2.43 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CaO6 pentagonal pyramids and edges with two equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.13 Å) Mg–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one C4+ atom.
DOI: 10.17188/1281162
title: Materials Data on Mn2Pt(CO)12 (SG: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: 10.17188/1281163
title: Materials Data on Ru(CO)4 by Materials Project

description: Ru(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty-eight formaldehyde molecules and twelve ruthenium molecules.
DOI: 10.17188/1281164
title: Materials Data on LiFe6Ge5 by Materials Project

description: LiFe6Ge5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to six equivalent Fe and eight Ge atoms. All Li–Fe bond lengths are 3.09 Å. There are a spread of Li–Ge bond distances ranging from 2.53–2.91 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Li, four equivalent Fe, and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing FeLi2Fe4Ge6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.46–2.62 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.49–2.54 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six Fe atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li and nine equivalent Fe atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six Fe atoms.
DOI: 10.17188/1281165
title: Materials Data on Nb2Co(P2O7)3 (SG:14) 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: 10.17188/1281167
title: Materials Data on Cs4Re6S13 by Materials Project

description: Cs4Re6S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and eleven S2- atoms. The Cs–Cs bond length is 3.91 Å. There are a spread of Cs–S bond distances ranging from 3.36–4.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one Cs1+ and six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.34–3.73 Å. There are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.56 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.47 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.46 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.67+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.67+, and one S2- atom. The S–S bond length is 2.16 Å. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re+3.67+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.67+ atoms.
DOI: 10.17188/1281168
title: Materials Data on NaSn2(PO4)3 by Materials Project

description: NaSn2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.56 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.51 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.07 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.07 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom.
DOI: 10.17188/1281169
title: Materials Data on Mn3Cu3O8 (SG:212) 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: 10.17188/1281170
title: Materials Data on MgMn3(CuO4)2 by Materials Project

description: MgMn3(CuO4)2 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mg–O bond lengths are 2.10 Å. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. Cu+1.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are three shorter (2.00 Å) and one longer (2.05 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+3.67+ and one Cu+1.50+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Mn+3.67+, and one Cu+1.50+ atom.
DOI: 10.17188/1281172
title: Materials Data on NaGeSbO5 by Materials Project

description: NaGeSbO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.73 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.97 Å) and four longer (2.02 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ge4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ge4+, and one Sb5+ atom.
DOI: 10.17188/1281173
title: Materials Data on UWC2 by Materials Project

description: UWC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U6+ is bonded to seven C4- atoms to form distorted UC7 pentagonal bipyramids that share corners with four equivalent UC7 pentagonal bipyramids, corners with three equivalent WC5 trigonal bipyramids, edges with four equivalent UC7 pentagonal bipyramids, edges with seven equivalent WC5 trigonal bipyramids, and faces with two equivalent UC7 pentagonal bipyramids. There are a spread of U–C bond distances ranging from 2.39–2.52 Å. W2+ is bonded to five C4- atoms to form WC5 trigonal bipyramids that share corners with three equivalent UC7 pentagonal bipyramids, corners with four equivalent WC5 trigonal bipyramids, edges with seven equivalent UC7 pentagonal bipyramids, and edges with two equivalent WC5 trigonal bipyramids. There are a spread of W–C bond distances ranging from 2.14–2.22 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent U6+ and two equivalent W2+ atoms to form a mixture of corner, edge, and face-sharing CU4W2 octahedra. The corner-sharing octahedra tilt angles range from 14–58°. In the second C4- site, C4- is bonded to three equivalent U6+ and three equivalent W2+ atoms to form a mixture of corner, edge, and face-sharing CU3W3 octahedra. The corner-sharing octahedra tilt angles range from 14–58°.