cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707561
title: Materials Data on FeC4S2N3O5 by Materials Project

description: FeS(NO)2C4NSO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two akos015967516 molecules, two sulfur trioxide molecules, and one FeS(NO)2 cluster. In the FeS(NO)2 cluster, Fe3+ is bonded to two N+1.67- and two equivalent S2- atoms to form edge-sharing FeS2N2 tetrahedra. There is one shorter (1.84 Å) and one longer (1.85 Å) Fe–N bond length. There are one shorter (2.30 Å) and one longer (2.31 Å) Fe–S bond lengths. There are two inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+1.67- site, N+1.67- is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.17 Å. S2- is bonded in a distorted L-shaped geometry to two equivalent Fe3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom.
DOI: 10.17188/1707562
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.12 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.87 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.10 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.20 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 two shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are two shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 5-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.78 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.34 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.35 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.
DOI: 10.17188/1707563
title: Materials Data on Ga2(CN2)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: 10.17188/1707564
title: Materials Data on LiMnF4 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: 10.17188/1707565
title: Materials Data on Na3H2SNO8 by Materials Project

description: Na3NH2SO8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Na3NH2SO8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.77 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent SO4 tetrahedra, an edgeedge with one NaO6 octahedra, and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.60 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–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 O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to three Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.
DOI: 10.17188/1707568
title: Materials Data on Sr11(SiN5)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: 10.17188/1707569
title: Materials Data on CaCu3NiSe4 by Materials Project

description: CaNiCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Se2- atoms to form CaSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ca–Se bond lengths are 2.76 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ni–Se bond lengths are 2.33 Å. Cu+1.33+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent NiSe4 tetrahedra. All Cu–Se bond lengths are 2.48 Å. Se2- is bonded to one Ca2+, one Ni2+, and three equivalent Cu+1.33+ atoms to form a mixture of distorted corner and edge-sharing SeCaCu3Ni trigonal bipyramids.
DOI: 10.17188/1707570
title: Materials Data on Mn2O7 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: 10.17188/1707571
title: Materials Data on UPCl5O2 by Materials Project

description: UPO2Cl5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to two O2- and five Cl1- atoms to form UCl5O2 pentagonal bipyramids that share corners with two equivalent PCl2O2 tetrahedra and edges with two equivalent UCl5O2 pentagonal bipyramids. There are one shorter (2.24 Å) and one longer (2.31 Å) U–O bond lengths. There are a spread of U–Cl bond distances ranging from 2.53–2.79 Å. In the second U4+ site, U4+ is bonded to two O2- and five Cl1- atoms to form UCl5O2 pentagonal bipyramids that share corners with two equivalent PCl2O2 tetrahedra and edges with two equivalent UCl5O2 pentagonal bipyramids. There are one shorter (2.24 Å) and one longer (2.33 Å) U–O bond lengths. There are one shorter (2.53 Å) and four longer (2.78 Å) U–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two equivalent Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent UCl5O2 pentagonal bipyramids. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. Both P–Cl bond lengths are 1.99 Å. In the second P5+ site, P5+ is bonded to two O2- and two equivalent Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent UCl5O2 pentagonal bipyramids. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. Both P–Cl bond lengths are 1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. There are six 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 distorted water-like geometry to two U4+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two U4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1707573
title: Materials Data on Sr3Ca5Mn8O22 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: 10.17188/1707574
title: Materials Data on CuH36S8I2(N3O4)3 by Materials Project

description: Cu(S2O3)4(NH4)9(I)2 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of thirty-six ammonium molecules, eight hydriodic acid molecules, and four Cu(S2O3)4 clusters. In each Cu(S2O3)4 cluster, Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Cu1+ and one S2- atom. The S–S bond length is 2.05 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1707575
title: Materials Data on CsSm(WO4)2 by Materials Project

description: CsSm(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.52 Å. Sm3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.89 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent Sm3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Sm3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sm3+, and one W6+ atom.
DOI: 10.17188/1707576
title: Materials Data on PrSbSe by Materials Project

description: PrSbSe is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 5-coordinate geometry to four equivalent Sb1- and five equivalent Se2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.43–3.50 Å. There are a spread of Pr–Se bond distances ranging from 3.07–3.11 Å. Sb1- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb1- atoms. There are a spread of Sb–Sb bond distances ranging from 2.87–3.16 Å. Se2- is bonded to five equivalent Pr3+ atoms to form a mixture of distorted edge and corner-sharing SePr5 trigonal bipyramids.
DOI: 10.17188/1707577
title: Materials Data on La(Al10V)2 by Materials Project

description: LaV2Al20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.16 Å) and twelve longer (3.25 Å) La–Al bond lengths. V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VAl12 cuboctahedra, edges with eighteen equivalent AlLaAl10V cuboctahedra, and faces with six equivalent AlLaAl10V cuboctahedra. There are six shorter (2.59 Å) and six longer (2.81 Å) V–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.86 Å. In the second Al site, Al is bonded in a linear geometry to two equivalent La and twelve equivalent Al atoms. All Al–Al bond lengths are 3.13 Å. In the third Al site, Al is bonded to one La, one V, and ten Al atoms to form distorted AlLaAl10V cuboctahedra that share corners with fifteen equivalent AlLaAl10V cuboctahedra, edges with two equivalent AlLaAl10V cuboctahedra, edges with three equivalent VAl12 cuboctahedra, a faceface with one VAl12 cuboctahedra, and faces with fifteen equivalent AlLaAl10V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å.
DOI: 10.17188/1707579
title: Materials Data on SrCa2Sc6O12 by Materials Project

description: SrCa2Sc6O12 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.66 Å. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.38 Å. Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sc–O bond distances ranging from 2.10–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Sc3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent Sc3+ atoms.
DOI: 10.17188/1707580
title: Materials Data on Ho3Ga5 by Materials Project

description: Ho3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.84–3.28 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.97–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.88 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Ho and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.05 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three Ga atoms.
DOI: 10.17188/1707581
title: Materials Data on Si(NF3)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: 10.17188/1707582
title: Materials Data on Ti2S3 by Materials Project

description: Ti2S3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. In the third Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–S bond distances ranging from 2.43–2.47 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.
DOI: 10.17188/1707583
title: Materials Data on Li3NiO6 by Materials Project

description: LiLi2NiO4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two lithium molecules; four water molecules; and one Li2NiO4 sheet oriented in the (0, 0, 1) direction. In the Li2NiO4 sheet, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.83 Å. Ni is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Ni–O bond lengths are 1.84 Å. O is bonded in a 2-coordinate geometry to one Li, one Ni, and one O atom. The O–O bond length is 1.48 Å.
DOI: 10.17188/1707584
title: Materials Data on Li5Co3O8 by Materials Project

description: Li5Co3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.07 Å) and two longer (2.13 Å) Li–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.99–2.06 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.00 Å) and two longer (2.08 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.