cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686391
title: Materials Data on Mn(H15N8)2 by Materials Project

description: Mn(NH3)6(N2)3(NH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four triazane molecules, and two Mn(NH3)6 clusters. In each Mn(NH3)6 cluster, Mn2+ is bonded in an octahedral geometry to six N2- atoms. There are a spread of Mn–N bond distances ranging from 2.27–2.32 Å. There are three inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom.
DOI: 10.17188/1686392
title: Materials Data on Na3Pr(AsO4)2 by Materials Project

description: Na3Pr(AsO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are one shorter (2.14 Å) and six longer (2.98 Å) Na–O bond lengths. 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 2.93 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All Pr–O bond lengths are 2.34 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.67 Å) and three longer (1.73 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Pr3+, and one As5+ atom.
DOI: 10.17188/1686393
title: Materials Data on NiPPd by Materials Project

description: PdNiP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pd2+ is bonded to five P3- atoms to form distorted PdP5 trigonal bipyramids that share corners with six equivalent NiP4 tetrahedra, corners with ten equivalent PdP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent PdP5 trigonal bipyramids. There are one shorter (2.44 Å) and four longer (2.58 Å) Pd–P bond lengths. Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with ten equivalent NiP4 tetrahedra, corners with six equivalent PdP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent PdP5 trigonal bipyramids. There are two shorter (2.29 Å) and two longer (2.38 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a distorted trigonal planar geometry to six equivalent Pd2+ and three equivalent Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Pd2+ and six equivalent Ni1+ atoms.
DOI: 10.17188/1686394
title: Materials Data on LiCrRh2 by Materials Project

description: LiCrRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Li–Rh bond lengths are 2.55 Å. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms. All Cr–Rh bond lengths are 2.55 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Cr atoms.
DOI: 10.17188/1686395
title: Materials Data on Mg2CoWO6 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: 10.17188/1686396
title: Materials Data on Sr3NdMn2O8 by Materials Project

description: Sr3NdMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.79 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+3.50+ atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr3NdMn2 octahedra, edges with six OSr4NdMn octahedra, and faces with four equivalent OSr3NdMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to four Sr2+, one Nd3+, and one Mn+3.50+ atom to form distorted OSr4NdMn octahedra that share corners with sixteen OSr3NdMn2 octahedra, edges with six OSr5Mn octahedra, and faces with four equivalent OSr3NdMn2 octahedra. The corner-sharing octahedra tilt angles range from 13–54°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent Nd3+, and one Mn+3.50+ atom. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Mn+3.50+ atom to form distorted OSr3Nd2Mn octahedra that share corners with seventeen OSr3NdMn2 octahedra, edges with four OSr5Mn octahedra, and faces with four equivalent OSr3NdMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O2- site, O2- is bonded to three Sr2+, one Nd3+, and two Mn+3.50+ atoms to form distorted OSr3NdMn2 octahedra that share corners with eleven OSr5Mn octahedra, edges with two equivalent OSr3NdMn2 octahedra, and faces with seven OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–57°.
DOI: 10.17188/1686397
title: Materials Data on Mn3Co5O16 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: 10.17188/1686398
title: Materials Data on TaCr3(CuS4)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: 10.17188/1686399
title: Materials Data on Pr2UTe5 by Materials Project

description: UPr2Te5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.12–3.30 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven Te2- atoms to form a mixture of distorted edge and corner-sharing PrTe7 pentagonal bipyramids. There are a spread of Pr–Te bond distances ranging from 3.14–3.32 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Pr–Te bond distances ranging from 3.25–3.34 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to one U4+ and four Pr3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent U4+ and three Pr3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent U4+ and three Pr3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to one U4+ and three Pr3+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent U4+ and two equivalent Pr3+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent U4+ and two equivalent Pr3+ atoms.
DOI: 10.17188/1686401
title: Materials Data on Al2OsPd by Materials Project

description: OsPdAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two OsPdAl2 ribbons oriented in the (1, 0, 0) direction. Os is bonded in a linear geometry to two equivalent Al atoms. Both Os–Al bond lengths are 2.37 Å. Pd is bonded in a linear geometry to two equivalent Al atoms. Both Pd–Al bond lengths are 2.38 Å. Al is bonded in a linear geometry to one Os and one Pd atom.
DOI: 10.17188/1686402
title: Materials Data on Hf9CoRe4 by Materials Project

description: Hf9Re4Co crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one Co atom. There are a spread of Hf–Re bond distances ranging from 2.92–3.04 Å. The Hf–Co bond length is 2.57 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Re and one Co atom. Both Hf–Re bond lengths are 2.87 Å. The Hf–Co bond length is 3.08 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to eight Hf and four Re atoms. There are two shorter (2.68 Å) and two longer (2.85 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form face-sharing ReHf6Re6 cuboctahedra. Co is bonded in a 6-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1686403
title: Materials Data on H2W by Materials Project

description: WH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. W2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of W–H bond distances ranging from 1.88–1.95 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent W2+ atoms to form a mixture of edge and corner-sharing HW4 tetrahedra. In the second H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent W2+ atoms.
DOI: 10.17188/1686404
title: Materials Data on LiCaTl2 by Materials Project

description: LiCaTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCaTl2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Tl atoms. Both Li–Tl bond lengths are 2.71 Å. Ca is bonded in a linear geometry to two equivalent Tl atoms. Both Ca–Tl bond lengths are 3.23 Å. Tl is bonded in a linear geometry to one Li and one Ca atom.
DOI: 10.17188/1686405
title: Materials Data on Fe3(AsO4)2 by Materials Project

description: Fe3(AsO4)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe3(AsO4)2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.13 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.86 Å. As+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.75 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one As+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one As+3.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one As+3.50+ atom.
DOI: 10.17188/1686406
title: Materials Data on TlSn by Materials Project

description: TlSn crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one TlSn sheet oriented in the (2, 0, -1) direction. Tl is bonded in a 9-coordinate geometry to three equivalent Sn atoms. There are one shorter (3.31 Å) and two longer (3.39 Å) Tl–Sn bond lengths. Sn is bonded in a 11-coordinate geometry to three equivalent Tl atoms.
DOI: 10.17188/1686407
title: Materials Data on BaPtO7 by Materials Project

description: BaPtO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.15 Å. Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 1.98–2.19 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Pt and two equivalent O atoms. Both O–O bond lengths are 1.45 Å. In the second O site, O is bonded to three equivalent Ba and one Pt atom to form a mixture of distorted edge and corner-sharing OBa3Pt trigonal pyramids. In the third O site, O is bonded in a 1-coordinate geometry to one Ba, one Pt, and one O atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba, one Pt, and one O atom. The O–O bond length is 1.44 Å. In the fifth O site, O is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1686408
title: Materials Data on Tm2Be2SiO7 by Materials Project

description: Be2Tm2SiO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.69 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.23–2.63 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Be2+ and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OTm2Be2 tetrahedra. In the second O2- site, O2- is bonded to one Be2+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OTm3Be tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Tm3+, and one Si4+ atom.
DOI: 10.17188/1686409
title: Materials Data on CsCr(MoO4)2 by Materials Project

description: CsCr(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent CrO6 octahedra. There are six shorter (3.31 Å) and six longer (3.38 Å) Cs–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent CrO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.76 Å) and three longer (1.81 Å) Mo–O bond length. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Cr–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1686410
title: Materials Data on Cr4O15 by Materials Project

description: Cr4O15 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two Cr4O15 clusters. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.79 Å. In the second Cr site, Cr is bonded to four O atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.92 Å. In the third Cr site, Cr is bonded to four O atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.78 Å. In the fourth Cr site, Cr is bonded to four O atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.91 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to one Cr atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Cr atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Cr atoms. In the eighth O site, O is bonded in a single-bond geometry to one Cr atom. In the ninth O site, O is bonded in a single-bond geometry to one Cr atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Cr atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one O atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Cr atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Cr atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Cr atom.
DOI: 10.17188/1686411
title: Materials Data on Ba2CuP2O9 by Materials Project

description: Ba2CuP2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.13 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.51 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Ba, one Cu, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba, two equivalent Cu, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one P atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Ba and two equivalent Cu atoms.
DOI: 10.17188/1686412
title: Materials Data on LiMnPO4 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