cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272767
title: Materials Data on TlCoCl3 by Materials Project

description: TlCoCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent CoCl6 octahedra. All Co–Cl bond lengths are 2.42 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six equivalent CoCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six equivalent CoCl6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (3.50 Å) and six longer (3.61 Å) Tl–Cl bond lengths. Cl1- is bonded in a 6-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1272768
title: Materials Data on Ce3CI5 by Materials Project

description: Ce3CI5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to two equivalent C4- and five I1- atoms to form distorted CeC2I5 pentagonal bipyramids that share a cornercorner with one CeCI5 octahedra, corners with two equivalent CeC2I5 pentagonal bipyramids, edges with three equivalent CeCI5 octahedra, edges with two equivalent CeC2I5 pentagonal bipyramids, and faces with two equivalent CeC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.61 Å) and one longer (2.62 Å) Ce–C bond lengths. There are a spread of Ce–I bond distances ranging from 3.20–3.52 Å. In the second Ce3+ site, Ce3+ is bonded to one C4- and five I1- atoms to form distorted CeCI5 octahedra that share a cornercorner with one CeC2I5 pentagonal bipyramid, an edgeedge with one CeCI5 octahedra, and edges with six CeC2I5 pentagonal bipyramids. The Ce–C bond length is 2.34 Å. There are a spread of Ce–I bond distances ranging from 3.10–3.37 Å. In the third Ce3+ site, Ce3+ is bonded to two equivalent C4- and five I1- atoms to form distorted CeC2I5 pentagonal bipyramids that share corners with two equivalent CeC2I5 pentagonal bipyramids, edges with three equivalent CeCI5 octahedra, edges with two equivalent CeC2I5 pentagonal bipyramids, and faces with two equivalent CeC2I5 pentagonal bipyramids. There are one shorter (2.62 Å) and one longer (2.64 Å) Ce–C bond lengths. There are a spread of Ce–I bond distances ranging from 3.17–3.52 Å. C4- is bonded in a 6-coordinate geometry to five Ce3+ and one C4- atom. The C–C bond length is 1.42 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Ce3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the third I1- site, I1- is bonded in a rectangular see-saw-like geometry to four Ce3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Ce3+ atoms.
DOI: 10.17188/1272769
title: Materials Data on YbHg6As4Br7 by Materials Project

description: YbHg6As4Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Br1- atoms to form YbBr6 octahedra that share corners with six equivalent BrHg6Br6 cuboctahedra. All Yb–Br bond lengths are 2.87 Å. Hg2+ is bonded in a 7-coordinate geometry to two As+1.75- and five Br1- atoms. Both Hg–As bond lengths are 2.62 Å. There are a spread of Hg–Br bond distances ranging from 3.18–3.60 Å. There are two inequivalent As+1.75- sites. In the first As+1.75- site, As+1.75- is bonded to three equivalent Hg2+ and one As+1.75- atom to form AsHg3As tetrahedra that share corners with three equivalent AsHg3As tetrahedra and a faceface with one BrHg6Br6 cuboctahedra. The As–As bond length is 2.48 Å. In the second As+1.75- site, As+1.75- is bonded to three equivalent Hg2+ and one As+1.75- atom to form AsHg3As tetrahedra that share corners with three equivalent BrHg6Br6 cuboctahedra and corners with three equivalent AsHg3As tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to one Yb2+, four equivalent Hg2+, and one Br1- atom. The Br–Br bond length is 3.69 Å. In the second Br1- site, Br1- is bonded to six equivalent Hg2+ and six equivalent Br1- atoms to form distorted BrHg6Br6 cuboctahedra that share corners with six equivalent YbBr6 octahedra, corners with six equivalent AsHg3As tetrahedra, and faces with two equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 30°.
DOI: 10.17188/1272770
title: Materials Data on MnBiSe2I by Materials Project

description: MnBiSe2I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent MnSe2I4 octahedra and edges with two equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.68 Å) and four longer (2.80 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to two equivalent Se2- and four equivalent I1- atoms to form MnSe2I4 octahedra that share corners with two equivalent MnSe6 octahedra and edges with two equivalent MnSe2I4 octahedra. The corner-sharing octahedral tilt angles are 41°. Both Mn–Se bond lengths are 2.75 Å. All Mn–I bond lengths are 2.86 Å. Bi3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.20 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms. I1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1272771
title: Materials Data on CrP3H17N3O13 (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: 10.17188/1272772
title: Materials Data on DyTaO4 by Materials Project

description: DyTaO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.56 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.89–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1272773
title: Materials Data on EuTaO4 by Materials Project

description: EuTaO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. 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. Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.90–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1272774
title: Materials Data on Si2Ru by Materials Project

description: RuSi2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ru is bonded in a body-centered cubic geometry to eight equivalent Si atoms. All Ru–Si bond lengths are 2.51 Å. Si is bonded in a 5-coordinate geometry to four equivalent Ru and one Si atom. The Si–Si bond length is 2.33 Å.
DOI: 10.17188/1272775
title: Materials Data on Li4Nb2V3Cu3O16 (SG:8) 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: 10.17188/1272776
title: Materials Data on AgHg by Materials Project

description: AgHg crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ag is bonded in a 7-coordinate geometry to seven equivalent Hg atoms. There are a spread of Ag–Hg bond distances ranging from 2.91–3.00 Å. Hg is bonded in a 7-coordinate geometry to seven equivalent Ag atoms.
DOI: 10.17188/1272777
title: Materials Data on Tl2HPtC5N5O by Materials Project

description: PtTl2C5N5HO crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PtTl2C5N5HO sheet oriented in the (1, 0, 0) direction. Pt2+ is bonded in a distorted single-bond geometry to one O2- atom. The Pt–O bond length is 2.09 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tl–N bond distances ranging from 2.90–3.40 Å. The Tl–O bond length is 2.68 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tl–N bond distances ranging from 3.05–3.16 Å. The Tl–O bond length is 2.78 Å. There are five inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one Tl1+ and one C+2.40+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two Tl1+ and one C+2.40+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+2.40+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C+2.40+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C+2.40+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to one Pt2+, two Tl1+, and one H1+ atom.
DOI: 10.17188/1272778
title: Materials Data on MgH2 by Materials Project

description: MgH2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.91–2.20 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Mg2+ atoms to form a mixture of distorted corner and edge-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1272779
title: Materials Data on K2FeCu(CN)6 by Materials Project

description: K2CuFe(CN)6 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four iron molecules, eight potassium molecules, and four Cu(CN)6 clusters. In each Cu(CN)6 cluster, Cu1+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cu–N bond lengths are 2.10 Å. C2+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to one Cu1+ and one C2+ atom.
DOI: 10.17188/1272780
title: Materials Data on Co(SO4)2 (SG:146) 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: 10.17188/1272781
title: Materials Data on Cr2HgO7 (SG:145) 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: 10.17188/1272782
title: Materials Data on MgH2 by Materials Project

description: MgH2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mg2+ is bonded to seven H1- atoms to form a mixture of distorted corner and edge-sharing MgH7 pentagonal bipyramids. There are a spread of Mg–H bond distances ranging from 1.91–2.16 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Mg2+ atoms to form a mixture of corner and edge-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1272783
title: Materials Data on Mg(BH4)2 by Materials Project

description: Mg(BH4)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one Mg(BH4)2 sheet oriented in the (0, 1, 0) direction. Mg2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Mg–H bond distances ranging from 1.99–2.21 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.24 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Mg2+ and one B3- atom.
DOI: 10.17188/1272784
title: Materials Data on Tb(SiIr)2 by Materials Project

description: TbIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Tb–Ir bond lengths are 3.23 Å. All Tb–Si bond lengths are 3.14 Å. Ir is bonded to four equivalent Tb and four equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing IrTb4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.43 Å.
DOI: 10.17188/1272785
title: Materials Data on KFePO4 by Materials Project

description: KFePO4 crystallizes in the monoclinic P2_1/c 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 2.69–3.27 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.29 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.55 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 trigonal pyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom.
DOI: 10.17188/1272786
title: Materials Data on Cr3H8(NO5)2 by Materials Project

description: (NH4)2Cr3O10 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and eight Cr3O10 clusters. In each Cr3O10 cluster, there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.75 Å) Cr–O bond length. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.
DOI: 10.17188/1272787
title: Materials Data on Hf by Materials Project

description: Hf is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded to twelve equivalent Hf atoms to form a mixture of corner, edge, and face-sharing HfHf12 cuboctahedra. All Hf–Hf bond lengths are 3.17 Å.
DOI: 10.17188/1272788
title: Materials Data on La3Si2Rh3 by Materials Project

description: La3Rh3Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to six Rh and three equivalent Si atoms. There are a spread of La–Rh bond distances ranging from 3.02–3.39 Å. There are a spread of La–Si bond distances ranging from 3.17–3.23 Å. In the second La site, La is bonded in a 2-coordinate geometry to five Rh and four equivalent Si atoms. There are a spread of La–Rh bond distances ranging from 2.91–3.50 Å. There are two shorter (3.20 Å) and two longer (3.27 Å) La–Si bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to five La and three equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.46 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to seven La and two equivalent Si atoms. Both Rh–Si bond lengths are 2.65 Å. Si is bonded in a 4-coordinate geometry to five La and four Rh atoms.
DOI: 10.17188/1272789
title: Materials Data on CaSi2 by Materials Project

description: CaSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca is bonded to twelve Si atoms to form a mixture of edge and face-sharing CaSi12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.21 Å) Ca–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are two shorter (3.11 Å) and four longer (3.21 Å) Si–Ca bond lengths. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths.