cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676273
title: Materials Data on Cs2ZnAgC5(SN)5 by Materials Project

description: Cs2AgZnC5(NS)5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one Cs2AgZnC5(NS)5 sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 1-coordinate geometry to one N3- atom. The Cs–N bond length is 3.15 Å. Ag1+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.60–2.71 Å. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.95–1.99 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 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 1.19 Å. The C–S bond length is 1.62 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 1.19 Å. The C–S bond length is 1.62 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 1.19 Å. The C–S bond length is 1.61 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+ and one C4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one C4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom.
DOI: 10.17188/1676274
title: Materials Data on Ta(SnS)2 by Materials Project

description: TaS2(Sn)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Sn sheets oriented in the (0, 0, 1) direction and two TaS2 sheets oriented in the (0, 0, 1) direction. In each Sn sheet, Sn is bonded in a 6-coordinate geometry to nine equivalent Sn atoms. There are six shorter (3.32 Å) and three longer (3.48 Å) Sn–Sn bond lengths. In each TaS2 sheet, Ta is bonded to six equivalent S atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.47 Å. S is bonded in a distorted T-shaped geometry to three equivalent Ta atoms.
DOI: 10.17188/1676275
title: Materials Data on Cu2H3ClO3 by Materials Project

description: Cu2(OH)3Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.01 Å. There are one shorter (2.82 Å) and one longer (2.90 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.95 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.84 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.37 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.09 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms.
DOI: 10.17188/1676276
title: Materials Data on NdInNi by Materials Project

description: NdNiIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to five Ni and six In atoms. There are four shorter (3.02 Å) and one longer (3.12 Å) Nd–Ni bond lengths. There are two shorter (3.23 Å) and four longer (3.37 Å) Nd–In bond lengths. In the second Nd site, Nd is bonded in a 11-coordinate geometry to five Ni and six In atoms. There are a spread of Nd–Ni bond distances ranging from 3.01–3.13 Å. There are a spread of Nd–In bond distances ranging from 3.23–3.38 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Nd and six In atoms. All Ni–In bond lengths are 2.72 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Nd and three In atoms. All Ni–In bond lengths are 2.89 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to six Nd and four Ni atoms. In the second In site, In is bonded in a 12-coordinate geometry to six Nd and four Ni atoms.
DOI: 10.17188/1676277
title: Materials Data on Ba2LiCd by Materials Project

description: LiBa2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiBa2Cd ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Ba atoms. Both Li–Ba bond lengths are 3.73 Å. Ba is bonded in a linear geometry to one Li and one Cd atom. The Ba–Cd bond length is 3.51 Å. Cd is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1676278
title: Materials Data on LiFe(PO3)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: 10.17188/1676279
title: Materials Data on Na2ErMoPO8 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: 10.17188/1676280
title: Materials Data on Tm3Ge13Ir4 by Materials Project

description: Tm3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Tm–Ir bond lengths are 3.19 Å. There are eight shorter (3.12 Å) and four longer (3.25 Å) Tm–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Tm, two equivalent Ir, and two Ge atoms. There are one shorter (2.62 Å) and one longer (3.09 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1676281
title: Materials Data on BaGaB4H3O10 by Materials Project

description: BaGaB4H3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.21 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with two equivalent BO4 tetrahedra and an edgeedge with one GaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.88–2.11 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent GaO5 trigonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ga3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms.
DOI: 10.17188/1676282
title: Materials Data on Am(IO3)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: 10.17188/1676283
title: Materials Data on BaMg6Sb by Materials Project

description: BaMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Sb atoms to form a mixture of corner and face-sharing BaMg10Sb2 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.52–3.60 Å. Both Ba–Sb bond lengths are 3.41 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, three Mg, and two equivalent Sb atoms. There are two shorter (3.33 Å) and one longer (3.38 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.21 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms. There are four shorter (3.17 Å) and two longer (3.31 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Ba, two equivalent Mg, and one Sb atom. The Mg–Sb bond length is 3.01 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg atoms. Sb is bonded in a 8-coordinate geometry to two equivalent Ba and six Mg atoms.
DOI: 10.17188/1676284
title: Materials Data on DyCrTeO6 by Materials Project

description: DyCrTeO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Dy–O bond lengths are 2.26 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent DyO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. All Cr–O bond lengths are 2.10 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Cr5+, and one Te4+ atom.
DOI: 10.17188/1676285
title: Materials Data on CI(NO)3 by Materials Project

description: CN2N2CI2(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four cyanamide molecules, and two CI2(NO3)2 clusters. In each CI2(NO3)2 cluster, C4+ is bonded in a single-bond geometry to one N1+ atom. The C–N bond length is 1.25 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to one C4+ and one O2- atom. The N–O bond length is 1.31 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.36 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one I1- atom. The O–I bond length is 2.17 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three I1- atoms. There are a spread of O–I bond distances ranging from 1.95–2.64 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one I1- atom. The O–I bond length is 2.25 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three O2- atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four O2- atoms.
DOI: 10.17188/1676286
title: Materials Data on Ba7Hg31 by Materials Project

description: Ba7Hg31 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.58–3.94 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Hg atoms. There are two shorter (3.57 Å) and six longer (3.68 Å) Ba–Hg bond lengths. In the third Ba site, Ba is bonded in a 2-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.43–4.16 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.50–3.80 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four Ba and two equivalent Hg atoms. Both Hg–Hg bond lengths are 2.97 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent Ba and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.05–3.32 Å. In the third Hg site, Hg is bonded in a 3-coordinate geometry to three Ba and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.29–3.38 Å. In the fourth Hg site, Hg is bonded in a body-centered cubic geometry to four Ba and four Hg atoms. There are three shorter (2.97 Å) and one longer (3.01 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a body-centered cubic geometry to four Ba and four Hg atoms. All Hg–Hg bond lengths are 3.04 Å. In the sixth Hg site, Hg is bonded in a 10-coordinate geometry to four Ba and six Hg atoms. In the seventh Hg site, Hg is bonded in a 4-coordinate geometry to three Ba and three Hg atoms.
DOI: 10.17188/1676287
title: Materials Data on Sr2CoN2 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: 10.17188/1676288
title: Materials Data on K2LiTaF6 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: 10.17188/1676289
title: Materials Data on Na4H8PdPt by Materials Project

description: Na4PtPdH8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight H+0.50- atoms. There are four shorter (2.53 Å) and four longer (2.54 Å) Na–H bond lengths. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight H+0.50- atoms. There are six shorter (2.53 Å) and two longer (2.54 Å) Na–H bond lengths. Pt2- is bonded in a square co-planar geometry to four equivalent H+0.50- atoms. All Pt–H bond lengths are 1.66 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent H+0.50- atoms. All Pd–H bond lengths are 1.65 Å. There are two inequivalent H+0.50- sites. In the first H+0.50- site, H+0.50- is bonded to four Na1+ and one Pd2+ atom to form a mixture of corner, edge, and face-sharing HNa4Pd square pyramids. In the second H+0.50- site, H+0.50- is bonded to four Na1+ and one Pt2- atom to form HNa4Pt square pyramids that share corners with thirteen HNa4Pd square pyramids, edges with six HNa4Pd square pyramids, and faces with two equivalent HNa4Pt square pyramids.
DOI: 10.17188/1676291
title: Materials Data on Li(CoO2)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: 10.17188/1676292
title: Materials Data on Li2Mn2F7 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: 10.17188/1676293
title: Materials Data on Si3B3W10 by Materials Project

description: W10B3Si3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent W+2.10+ sites. In the first W+2.10+ site, W+2.10+ is bonded to three B3- and three Si4- atoms to form WSi3B3 octahedra that share corners with six equivalent WSi3B3 octahedra, corners with sixteen WSi3B2 trigonal bipyramids, and faces with eight WSi3B2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–52°. There are a spread of W–B bond distances ranging from 2.34–2.49 Å. There are one shorter (2.48 Å) and two longer (2.79 Å) W–Si bond lengths. In the second W+2.10+ site, W+2.10+ is bonded to two B3- and three Si4- atoms to form WSi3B2 trigonal bipyramids that share corners with four equivalent WSi3B3 octahedra, corners with twelve WSi3B2 trigonal bipyramids, edges with seven WSi3B2 trigonal bipyramids, faces with two equivalent WSi3B3 octahedra, and a faceface with one WSi3B2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–63°. There are one shorter (2.38 Å) and one longer (2.44 Å) W–B bond lengths. There are a spread of W–Si bond distances ranging from 2.49–2.62 Å. In the third W+2.10+ site, W+2.10+ is bonded to three B3- and two equivalent Si4- atoms to form WSi2B3 trigonal bipyramids that share corners with four equivalent WSi3B3 octahedra, corners with twelve WSi3B2 trigonal bipyramids, edges with seven WSi3B2 trigonal bipyramids, faces with two equivalent WSi3B3 octahedra, and a faceface with one WSi2B3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–61°. There are two shorter (2.36 Å) and one longer (2.43 Å) W–B bond lengths. Both W–Si bond lengths are 2.60 Å. In the fourth W+2.10+ site, W+2.10+ is bonded to two equivalent B3- and three Si4- atoms to form WSi3B2 trigonal bipyramids that share corners with four equivalent WSi3B3 octahedra, corners with twelve WSi3B2 trigonal bipyramids, edges with seven WSi3B2 trigonal bipyramids, faces with two equivalent WSi3B3 octahedra, and a faceface with one WSi3B2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–65°. Both W–B bond lengths are 2.35 Å. There are one shorter (2.55 Å) and two longer (2.64 Å) W–Si bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight W+2.10+ and one B3- atom. The B–B bond length is 2.17 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight W+2.10+ and one Si4- atom. The B–Si bond length is 2.31 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight W+2.10+ and one B3- atom. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to ten W+2.10+ atoms.
DOI: 10.17188/1676294
title: Materials Data on CaV4(CuO4)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