cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754854
title: Materials Data on LiMgO3 by Materials Project

description: LiMgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lithium molecule and one MgO3 framework. In the MgO3 framework, Mg is bonded to six equivalent O atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 1.98 Å. O is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1754855
title: Materials Data on Nb2CuS4 by Materials Project

description: Nb2CuS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb2CuS4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.51 Å) Nb–S bond lengths. Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.33 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb+3.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.50+ and three equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.
DOI: 10.17188/1754856
title: Materials Data on KB6S4(Cl3O4)2 by Materials Project

description: KB3S4O8Cl3(BCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve chloroborane molecules and two KB3S4O8Cl3 ribbons oriented in the (0, 0, 1) direction. In each KB3S4O8Cl3 ribbon, K1+ is bonded in a 6-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of K–O bond distances ranging from 2.82–2.99 Å. There are a spread of K–Cl bond distances ranging from 3.43–3.57 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.81 Å. In the second B3+ site, B3+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the third B3+ site, B3+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. There are four inequivalent S+0.75+ sites. In the first S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the third S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the fourth S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.75+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one S+0.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+0.75+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S+0.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+0.75+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+0.75+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+0.75+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S+0.75+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one B3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one B3+ atom.
DOI: 10.17188/1754857
title: Materials Data on Li3Mn4(BO3)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
DOI: 10.17188/1754858
title: Materials Data on Mg2Mn3MoS8 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: 10.17188/1754860
title: Materials Data on ErCu(MoO4)2 by Materials Project

description: ErCu(MoO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.18–2.63 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Mo6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Er3+, one Mo6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Mo6+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Mo6+, and one Cu1+ atom.
DOI: 10.17188/1754861
title: Materials Data on Ti2O 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: 10.17188/1754862
title: Materials Data on VPH5O7 by Materials Project

description: VP(HO2)3H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one VP(HO2)3 sheet oriented in the (1, 0, 0) direction. In the VP(HO2)3 sheet, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of V–O bond distances ranging from 1.69–2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1754863
title: Materials Data on LiVOF2 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: 10.17188/1754864
title: Materials Data on Li2Ni2SnO6 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: 10.17188/1754865
title: Materials Data on Ti2ZnO5 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: 10.17188/1754866
title: Materials Data on LiMnF3 by Materials Project

description: LiMnF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with eight equivalent MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–82°. There are a spread of Li–F bond distances ranging from 1.95–2.15 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and corners with eight equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–F bond distances ranging from 2.12–2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form distorted corner-sharing FLi2Mn2 tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1754867
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.99 Å. In the second Mg site, Mg is bonded to eight Si atoms to form MgSi8 hexagonal bipyramids that share corners with two equivalent MgSi5 tetrahedra and edges with eight MgSi8 hexagonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.87–3.08 Å. In the third Mg site, Mg is bonded to eight Si atoms to form distorted edge-sharing MgSi8 hexagonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.79–3.18 Å. In the fourth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 tetrahedra that share corners with two equivalent MgSi8 hexagonal bipyramids and corners with four equivalent MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.69–3.03 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.37 Å) and two longer (2.38 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. Both Si–Si bond lengths are 2.38 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. There are two shorter (2.34 Å) and one longer (2.37 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. There are two shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded in a distorted hexagonal planar geometry to two equivalent Mg and four Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.
DOI: 10.17188/1754868
title: Materials Data on Li3Ag2 by Materials Project

description: Li3Ag2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent Li and four equivalent Ag atoms. All Li–Li bond lengths are 2.86 Å. All Li–Ag bond lengths are 2.74 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight Ag atoms. There are four shorter (2.79 Å) and four longer (2.80 Å) Li–Ag bond lengths. In the third Li site, Li is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Li–Ag bond lengths are 2.79 Å. In the fourth Li site, Li is bonded in a 10-coordinate geometry to eight equivalent Li and two equivalent Ag atoms. Both Li–Ag bond lengths are 3.00 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 8-coordinate geometry to nine Li atoms. In the second Ag site, Ag is bonded in a body-centered cubic geometry to eight Li atoms.
DOI: 10.17188/1754869
title: Materials Data on Li3CrSi2O7 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: 10.17188/1754870
title: Materials Data on Tb6OsI10 by Materials Project

description: Tb6OsI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing TbOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Tb–Os bond length is 2.74 Å. There are a spread of Tb–I bond distances ranging from 3.04–3.37 Å. In the second Tb site, Tb is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing TbOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Tb–Os bond length is 2.71 Å. There are a spread of Tb–I bond distances ranging from 3.05–3.40 Å. In the third Tb site, Tb is bonded to one Os and five I atoms to form a mixture of edge and corner-sharing TbOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Tb–Os bond length is 2.74 Å. There are a spread of Tb–I bond distances ranging from 3.11–3.35 Å. Os is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Tb atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Tb atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Tb atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Tb atoms.
DOI: 10.17188/1754871
title: Materials Data on AlHg2O2F5 by Materials Project

description: (HgO)2AlF5 crystallizes in the tetragonal I4cm space group. The structure is two-dimensional and consists of four AlF5 clusters and two HgO sheets oriented in the (0, 0, 1) direction. In each AlF5 cluster, Al is bonded in a square pyramidal geometry to five F atoms. There is four shorter (1.78 Å) and one longer (1.80 Å) Al–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Al atom. In the second F site, F is bonded in a single-bond geometry to one Al atom. In each HgO sheet, Hg is bonded in a 5-coordinate geometry to three equivalent O atoms. There are one shorter (2.21 Å) and two longer (2.36 Å) Hg–O bond lengths. O is bonded in a trigonal planar geometry to three equivalent Hg atoms.
DOI: 10.17188/1754872
title: Materials Data on NdCr2Si2C by Materials Project

description: NdCr2Si2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted linear geometry to eight equivalent Si4- and two equivalent C4- atoms. All Nd–Si bond lengths are 3.09 Å. Both Nd–C bond lengths are 2.68 Å. Cr+4.50+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent C4- atoms. All Cr–Si bond lengths are 2.45 Å. Both Cr–C bond lengths are 1.99 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Cr+4.50+, and one Si4- atom. The Si–Si bond length is 2.50 Å. C4- is bonded to two equivalent Nd3+ and four equivalent Cr+4.50+ atoms to form corner-sharing CNd2Cr4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1754875
title: Materials Data on CrFeCoSi by Materials Project

description: CoFeCrSi is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent Si atoms. All Cr–Fe bond lengths are 2.43 Å. All Cr–Co bond lengths are 2.43 Å. All Cr–Si bond lengths are 2.80 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Si atoms. All Fe–Si bond lengths are 2.43 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Si atoms. All Co–Si bond lengths are 2.43 Å. Si is bonded in a distorted body-centered cubic geometry to six equivalent Cr, four equivalent Fe, and four equivalent Co atoms.
DOI: 10.17188/1754876
title: Materials Data on NiPd by Materials Project

description: PdNi crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent Pd and six Ni atoms to form distorted PdNi6Pd6 cuboctahedra that share corners with twelve PdNi6Pd6 cuboctahedra, edges with twelve PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent PdNi6Pd6 cuboctahedra, and faces with twelve NiNi6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.70 Å. All Pd–Ni bond lengths are 2.64 Å. In the second Pd site, Pd is bonded to ten equivalent Pd and six Ni atoms to form distorted PdNi6Pd10 cuboctahedra that share corners with ten NiNi6Pd6 cuboctahedra, corners with twelve PdNi6Pd6 cuboctahedra, edges with eight NiNi6Pd6 cuboctahedra, edges with sixteen PdNi6Pd6 cuboctahedra, faces with sixteen equivalent PdNi6Pd10 cuboctahedra, and faces with eighteen NiNi6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.70–5.40 Å. All Pd–Ni bond lengths are 2.64 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Pd and six equivalent Ni atoms to form distorted NiNi6Pd6 cuboctahedra that share corners with twelve NiNi6Pd6 cuboctahedra, edges with twelve equivalent PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent NiNi6Pd6 cuboctahedra, and faces with twelve equivalent PdNi6Pd6 cuboctahedra. All Ni–Ni bond lengths are 2.70 Å. In the second Ni site, Ni is bonded to six Pd and six equivalent Ni atoms to form distorted NiNi6Pd6 cuboctahedra that share corners with five equivalent PdNi6Pd10 cuboctahedra, corners with twelve NiNi6Pd6 cuboctahedra, edges with ten PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent NiNi6Pd6 cuboctahedra, and faces with fifteen PdNi6Pd6 cuboctahedra. All Ni–Pd bond lengths are 2.64 Å. All Ni–Ni bond lengths are 2.70 Å. In the third Ni site, Ni is bonded to six Pd and six equivalent Ni atoms to form distorted NiNi6Pd6 cuboctahedra that share corners with five equivalent PdNi6Pd10 cuboctahedra, corners with twelve NiNi6Pd6 cuboctahedra, edges with ten PdNi6Pd6 cuboctahedra, edges with twelve NiNi6Pd6 cuboctahedra, faces with six equivalent NiNi6Pd6 cuboctahedra, and faces with fifteen PdNi6Pd6 cuboctahedra. All Ni–Ni bond lengths are 2.70 Å.
DOI: 10.17188/1754877
title: Materials Data on Cs3CoI4NO3 by Materials Project

description: Cs3CoNO3I4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to three O2- and six I1- atoms. There are one shorter (3.13 Å) and two longer (3.27 Å) Cs–O bond lengths. There are a spread of Cs–I bond distances ranging from 3.91–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to three O2- and six I1- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.44 Å. There are a spread of Cs–I bond distances ranging from 4.04–4.24 Å. Co2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Co–I bond distances ranging from 2.63–2.65 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one N5+ atom. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Co2+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom.