cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680598
title: Materials Data on Cs3K by Materials Project

description: Cs3K crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to eight Cs and two equivalent K atoms. There are a spread of Cs–Cs bond distances ranging from 5.25–5.40 Å. Both Cs–K bond lengths are 5.23 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to eight Cs and two equivalent K atoms. There are a spread of Cs–Cs bond distances ranging from 5.25–5.40 Å. Both Cs–K bond lengths are 5.23 Å. In the third Cs site, Cs is bonded in a 12-coordinate geometry to eight Cs and two equivalent K atoms. All Cs–Cs bond lengths are 5.28 Å. Both Cs–K bond lengths are 5.23 Å. In the fourth Cs site, Cs is bonded in a 12-coordinate geometry to eight Cs and two equivalent K atoms. There are one shorter (5.25 Å) and one longer (5.40 Å) Cs–Cs bond lengths. Both Cs–K bond lengths are 5.23 Å. K is bonded in a 12-coordinate geometry to six Cs atoms.
DOI: 10.17188/1680599
title: Materials Data on Er2US3O2 by Materials Project

description: UEr2O2S3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 2.97 Å. All U–O bond lengths are 2.26 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Er–S bond distances ranging from 2.65–2.77 Å. In the second Er3+ site, Er3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Er–S bond lengths are 2.95 Å. All Er–O bond lengths are 2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U4+ and one Er3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Er3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four equivalent Er3+ atoms. O2- is bonded to two equivalent U4+ and two equivalent Er3+ atoms to form a mixture of corner and edge-sharing OEr2U2 tetrahedra.
DOI: 10.17188/1680600
title: Materials Data on ErSiAg by Materials Project

description: ErAgSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er3+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing ErSi5 square pyramids. There are one shorter (2.95 Å) and four longer (2.96 Å) Er–Si bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.68 Å) and two longer (2.72 Å) Ag–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Er3+ and three equivalent Ag1+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Er3+ and six equivalent Ag1+ atoms.
DOI: 10.17188/1680601
title: Materials Data on Li3V2(SiO5)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: 10.17188/1680602
title: Materials Data on NdAsPd by Materials Project

description: NdPdAs is hexagonal omega structure-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded to six equivalent Pd and six equivalent As atoms to form a mixture of face and edge-sharing NdAs6Pd6 cuboctahedra. There are a spread of Nd–Pd bond distances ranging from 3.17–3.31 Å. There are a spread of Nd–As bond distances ranging from 3.26–3.35 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Pd atoms. All Pd–Pd bond lengths are 2.62 Å. As is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent As atoms. There are one shorter (2.55 Å) and two longer (2.65 Å) As–As bond lengths.
DOI: 10.17188/1680603
title: Materials Data on Sr3Cr2S2O5 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: 10.17188/1680604
title: Materials Data on MnH8SO8 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: 10.17188/1680605
title: Materials Data on BaSr2Ca by Materials Project

description: BaSr2Ca crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaSr2Ca ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to two equivalent Sr atoms. Both Ba–Sr bond lengths are 3.77 Å. Sr is bonded in a linear geometry to one Ba and one Ca atom. The Sr–Ca bond length is 4.03 Å. Ca is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1680606
title: Materials Data on Sb2Te3 by Materials Project

description: Sb2Te3 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent TeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Sb–Te bond distances ranging from 3.08–3.22 Å. In the second Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent TeTe6 octahedra, corners with four SbTe6 octahedra, an edgeedge with one TeTe6 octahedra, and edges with eleven SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sb–Te bond distances ranging from 3.07–3.28 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Sb3+ and two equivalent Te2- atoms to form a mixture of edge and corner-sharing TeSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both Te–Te bond lengths are 3.36 Å. In the second Te2- site, Te2- is bonded to six Sb3+ atoms to form a mixture of edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the third Te2- site, Te2- is bonded to four equivalent Sb3+ and two equivalent Te2- atoms to form TeSb4Te2 octahedra that share corners with six TeSb6 octahedra and edges with twelve TeSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both Te–Te bond lengths are 3.12 Å. In the fourth Te2- site, Te2- is bonded to six Te2- atoms to form TeTe6 octahedra that share corners with two equivalent TeTe6 octahedra, corners with four equivalent SbTe6 octahedra, edges with two equivalent TeTe6 octahedra, and edges with ten SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1680607
title: Materials Data on Li12Cr3FeP4(CO7)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: 10.17188/1680608
title: Materials Data on U3Sn4Au3 by Materials Project

description: U3Au3Sn4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Au and eight equivalent Sn atoms. All U–Au bond lengths are 3.03 Å. There are four shorter (3.31 Å) and four longer (3.55 Å) U–Sn bond lengths. Au is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Sn atoms. All Au–Sn bond lengths are 2.83 Å. Sn is bonded in a 3-coordinate geometry to six equivalent U and three equivalent Au atoms.
DOI: 10.17188/1680609
title: Materials Data on Cs2AlAuF6 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: 10.17188/1680610
title: Materials Data on Mn4CdS5 by Materials Project

description: Mn4CdS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with three equivalent CdS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with nine MnS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.57 Å) and three longer (2.59 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mn–S bond lengths are 2.60 Å. Cd2+ is bonded to six equivalent S2- atoms to form CdS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent MnS6 octahedra, and edges with six equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cd–S bond lengths are 2.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and three equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SMn3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to six equivalent Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to six Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1680611
title: Materials Data on K6ZnBi5 by Materials Project

description: K6ZnBi5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to two equivalent Zn and five Bi atoms. Both K–Zn bond lengths are 3.69 Å. There are a spread of K–Bi bond distances ranging from 3.64–3.90 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of K–Bi bond distances ranging from 3.73–4.06 Å. In the third K site, K is bonded in a 6-coordinate geometry to six Bi atoms. There are two shorter (3.63 Å) and four longer (3.89 Å) K–Bi bond lengths. In the fourth K site, K is bonded in a 10-coordinate geometry to two equivalent Zn and eight Bi atoms. Both K–Zn bond lengths are 3.76 Å. There are four shorter (3.72 Å) and four longer (3.77 Å) K–Bi bond lengths. Zn is bonded in a distorted trigonal planar geometry to six K and three Bi atoms. There are two shorter (2.73 Å) and one longer (2.74 Å) Zn–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven K, one Zn, and one Bi atom. The Bi–Bi bond length is 2.99 Å. In the second Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two Bi atoms. The Bi–Bi bond length is 3.03 Å. In the third Bi site, Bi is bonded in a 9-coordinate geometry to eight K and one Zn atom.
DOI: 10.17188/1680612
title: Materials Data on Nb3RhSe6 by Materials Project

description: Nb3RhSe6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent RhSe6 octahedra and edges with six equivalent NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Nb–Se bond lengths are 2.61 Å. In the second Nb3+ site, Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent RhSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one RhSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.61 Å) and three longer (2.65 Å) Nb–Se bond lengths. Rh3+ is bonded to six equivalent Se2- atoms to form RhSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Rh–Se bond lengths are 2.55 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Rh3+ atom.
DOI: 10.17188/1680613
title: Materials Data on CrCo3O8 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: 10.17188/1680614
title: Materials Data on K4C by Materials Project

description: K4C crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of two K4C ribbons oriented in the (0, 0, 1) direction. K1+ is bonded in a distorted L-shaped geometry to two equivalent C4- atoms. Both K–C bond lengths are 3.20 Å. C4- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1680615
title: Materials Data on Rb(RuO2)4 by Materials Project

description: RbRu4O8 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 3.02 Å. Ru+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ru–O bond distances ranging from 1.95–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three equivalent Ru+3.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ru+3.75+ atoms.
DOI: 10.17188/1680616
title: Materials Data on Pr5S9 by Materials Project

description: Pr5S9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Pr+3.60+ sites. In the first Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.02 Å. In the second Pr+3.60+ site, Pr+3.60+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.09 Å. In the third Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.04 Å. In the fourth Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.14 Å. In the fifth Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.14 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Pr+3.60+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Pr+3.60+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to four Pr+3.60+ and four S2- atoms. There are a spread of S–S bond distances ranging from 2.51–2.79 Å. In the fourth S2- site, S2- is bonded to five Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr+3.60+ atoms. In the seventh S2- site, S2- is bonded to five Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the eighth S2- site, S2- is bonded to five Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Pr+3.60+ and two equivalent S2- atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr+3.60+ and one S2- atom.
DOI: 10.6084/m9.figshare.13673398
title: Appendix to BEH 3663

description: <b>Table A1.</b> Pairwise correlation coefficients for all climatic variables within model 1.<b>Table A2.</b> Pairwise correlation coefficients for all climatic variables within model 2 and 3.<b>Table A3. </b>Variation in climatic variables over the length of the study period at the red-backed toadlet breeding site.<br><br>
DOI: 10.17188/1680617
title: Materials Data on Ce(NiSn)2 by Materials Project

description: CeNi2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Ni and eight Sn atoms. There are four shorter (3.27 Å) and four longer (3.42 Å) Ce–Ni bond lengths. There are four shorter (3.34 Å) and four longer (3.44 Å) Ce–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.56 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.49 Å) and four longer (2.56 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Ni atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ce and five Ni atoms.
DOI: 10.6084/m9.figshare.13673398.v1
title: Appendix to BEH 3663

description: <b>Table A1.</b> Pairwise correlation coefficients for all climatic variables within model 1.<b>Table A2.</b> Pairwise correlation coefficients for all climatic variables within model 2 and 3.<b>Table A3. </b>Variation in climatic variables over the length of the study period at the red-backed toadlet breeding site.<br><br>
DOI: 10.17188/1680618
title: Materials Data on CsBS2 by Materials Project

description: SBSCs crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.97 Å. B3+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There is one shorter (1.74 Å) and two longer (1.87 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to five equivalent Cs1+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent B3+ atoms.
DOI: 10.17188/1680619
title: Materials Data on Rb3UF6 by Materials Project

description: Rb3UF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Rb–F bond lengths are 2.83 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.65 Å. U3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.24 Å) and two longer (2.26 Å) U–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one U3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+ and one U3+ atom.
DOI: 10.17188/1680620
title: Materials Data on Tc(I3O)2 by Materials Project

description: Tc(OI3)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Tc(OI3)2 ribbon oriented in the (1, 1, 1) direction. there are two inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded in a distorted octahedral geometry to six I atoms. There are a spread of Tc–I bond distances ranging from 2.55–2.81 Å. In the second Tc4+ site, Tc4+ is bonded in a distorted octahedral geometry to six I atoms. There are a spread of Tc–I bond distances ranging from 2.55–2.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (2.05 Å) and one longer (2.10 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (2.04 Å) and one longer (2.10 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (2.04 Å) and one longer (2.10 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) O–I bond lengths. There are twelve inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the second I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the third I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the fourth I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the fifth I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom. In the sixth I site, I is bonded in a 1-coordinate geometry to one Tc4+ and one O2- atom. In the seventh I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom. In the eighth I site, I is bonded in a 1-coordinate geometry to one Tc4+ and one O2- atom. In the ninth I site, I is bonded in a distorted bent 120 degrees geometry to one Tc4+ and one O2- atom. In the tenth I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom. In the eleventh I site, I is bonded in a 2-coordinate geometry to one Tc4+ and one O2- atom. In the twelfth I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom.
DOI: 10.17188/1680621
title: Materials Data on BePb3 by Materials Project

description: Be(Pb)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two beryllium molecules and six lead molecules.