cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192373
title: Materials Data on Rh2S3 by Materials Project

description: Rh2S3 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rh3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing RhS6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Rh–S bond distances ranging from 2.33–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Rh3+ atoms to form a mixture of distorted edge and corner-sharing SRh4 trigonal pyramids. In the second S2- site, S2- is bonded to four equivalent Rh3+ atoms to form a mixture of distorted edge and corner-sharing SRh4 tetrahedra.
DOI: 10.17188/1192374
title: Materials Data on K3(Cu4S3)2 by Materials Project

description: K3Cu8S6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.79 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.35 Å) and four longer (3.41 Å) K–S bond lengths. There are four inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.34 Å) and one longer (2.38 Å) Cu–S bond lengths. In the second Cu+1.12+ site, Cu+1.12+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.37–2.46 Å. In the third Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.35 Å) Cu–S bond lengths. In the fourth Cu+1.12+ site, Cu+1.12+ is bonded in a distorted bent 120 degrees geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.77 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+ and six Cu+1.12+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four K1+ and four Cu+1.12+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and four Cu+1.12+ atoms.
DOI: 10.17188/1192375
title: Materials Data on Nb2ZnO6 by Materials Project

description: ZnNb2O6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.34 Å. Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nb5+ and one Zn2+ atom.
DOI: 10.17188/1192376
title: Materials Data on ZrFe2 by Materials Project

description: ZrFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Fe atoms. All Zr–Zr bond lengths are 3.05 Å. All Zr–Fe bond lengths are 2.92 Å. Fe is bonded to six equivalent Zr and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeZr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å.
DOI: 10.17188/1192377
title: Materials Data on Na2BeSiO4 by Materials Project

description: Na2BeSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.69 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.69 Å) Be–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+, two equivalent Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Be2+, and one Si4+ atom.
DOI: 10.17188/1192378
title: Materials Data on Ca4Si3Pd4 by Materials Project

description: Ca4Pd4Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to five Pd and five Si atoms. There are a spread of Ca–Pd bond distances ranging from 2.97–3.10 Å. There are a spread of Ca–Si bond distances ranging from 3.00–3.48 Å. In the second Ca site, Ca is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Ca–Pd bond distances ranging from 2.99–3.36 Å. There are a spread of Ca–Si bond distances ranging from 3.03–3.36 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three equivalent Si atoms. There are one shorter (2.47 Å) and two longer (2.49 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.53–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Ca and four Pd atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to eight Ca and four equivalent Pd atoms.
DOI: 10.17188/1192379
title: Materials Data on Ca3AlAs3 by Materials Project

description: Ca3AlAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with seven equivalent CaAs6 octahedra, corners with three equivalent AlAs4 tetrahedra, corners with three equivalent CaAs5 trigonal bipyramids, edges with four equivalent CaAs6 octahedra, edges with three equivalent AlAs4 tetrahedra, edges with three equivalent CaAs5 trigonal bipyramids, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Ca–As bond distances ranging from 2.96–3.43 Å. In the second Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 trigonal bipyramids that share corners with nine CaAs6 octahedra, corners with two equivalent AlAs4 tetrahedra, edges with four CaAs6 octahedra, edges with two equivalent AlAs4 tetrahedra, edges with two equivalent CaAs5 trigonal bipyramids, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Ca–As bond distances ranging from 2.92–3.05 Å. In the third Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with seven equivalent CaAs6 octahedra, corners with three equivalent AlAs4 tetrahedra, corners with six equivalent CaAs5 trigonal bipyramids, edges with four equivalent CaAs6 octahedra, edges with two equivalent AlAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, a faceface with one CaAs6 octahedra, and a faceface with one CaAs5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Ca–As bond distances ranging from 2.97–3.30 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with six CaAs6 octahedra, corners with two equivalent AlAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, edges with five CaAs6 octahedra, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–51°. There are two shorter (2.52 Å) and two longer (2.56 Å) Al–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Ca2+ and one Al3+ atom. In the third As3- site, As3- is bonded to six Ca2+ and one Al3+ atom to form distorted face-sharing AsCa6Al pentagonal bipyramids.
DOI: 10.17188/1192380
title: Materials Data on K3Nd(PO4)2 by Materials Project

description: K3Nd(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.30 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.05 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.22 Å. Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.36–2.57 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 three equivalent NdO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids and an edgeedge with one NdO7 pentagonal bipyramid. All P–O bond lengths are 1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Nd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Nd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Nd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom.
DOI: 10.17188/1192381
title: Materials Data on U(Al10V)2 by Materials Project

description: UV2Al20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.13 Å) and twelve longer (3.17 Å) U–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 AlUAl10V cuboctahedra, and faces with six equivalent AlUAl10V cuboctahedra. There are six shorter (2.56 Å) and six longer (2.82 Å) V–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent U and twelve equivalent Al atoms. All Al–Al bond lengths are 3.07 Å. In the second 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 2.72–2.85 Å. In the third Al site, Al is bonded to one U, one V, and ten Al atoms to form distorted AlUAl10V cuboctahedra that share corners with fifteen equivalent AlUAl10V cuboctahedra, edges with two equivalent AlUAl10V cuboctahedra, edges with three equivalent VAl12 cuboctahedra, a faceface with one VAl12 cuboctahedra, and faces with fifteen equivalent AlUAl10V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.67–2.93 Å.
DOI: 10.15468/m6kfan
title: New species and new records of Phragmatopoma (Polychaeta: Sabellariidae) from Tropical America

description: This dataset contains the digitized treatments in Plazi based on the original journal article Chávez-López, Yessica (2020): New species and new records of Phragmatopoma (Polychaeta: Sabellariidae) from Tropical America. Zootaxa 4845 (3): 301-330, DOI: https://doi.org/10.11646/zootaxa.4845.3.1
DOI: 10.17188/1192382
title: Materials Data on K3Ce(PO4)2 by Materials Project

description: K3Ce(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.24 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.02 Å. In the third K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.20 Å. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Ce3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Ce3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Ce3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom.
DOI: 10.17188/1192383
title: Materials Data on PuN by Materials Project

description: PuN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing PuN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–N bond lengths are 2.47 Å. N3- is bonded to six equivalent Pu3+ atoms to form a mixture of edge and corner-sharing NPu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192384
title: Materials Data on Sc5Ge3 by Materials Project

description: Sc5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Sc–Ge bond lengths are 2.86 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.74–3.20 Å. Ge is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1192385
title: Materials Data on Ca3GeO by Materials Project

description: Ca3GeO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted linear geometry to four equivalent Ge and two equivalent O atoms. There are two shorter (3.20 Å) and two longer (3.51 Å) Ca–Ge bond lengths. Both Ca–O bond lengths are 2.38 Å. In the second Ca site, Ca is bonded in a distorted linear geometry to four equivalent Ge and two equivalent O atoms. There are a spread of Ca–Ge bond distances ranging from 3.08–3.64 Å. Both Ca–O bond lengths are 2.39 Å. Ge is bonded in a 12-coordinate geometry to twelve Ca atoms. O is bonded to six Ca atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°.
DOI: 10.17188/1192386
title: Materials Data on TiAs2O7 by Materials Project

description: TiAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six AsO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.99 Å) Ti–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. There is three shorter (1.70 Å) and one longer (1.78 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–47°. There is three shorter (1.70 Å) and one longer (1.78 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom.
DOI: 10.17188/1192387
title: Materials Data on Nd5Ge4 by Materials Project

description: Nd5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nd–Ge bond distances ranging from 2.97–3.23 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.07–3.78 Å. In the third Nd site, Nd is bonded to six Ge atoms to form corner-sharing NdGe6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Nd–Ge bond distances ranging from 3.10–3.28 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Nd and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to eight Nd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Nd and one Ge atom.
DOI: 10.17188/1192388
title: Materials Data on SmRu2 by Materials Project

description: SmRu2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve equivalent Ru atoms. All Sm–Ru bond lengths are 3.16 Å. Ru is bonded to six equivalent Sm and six equivalent Ru atoms to form a mixture of face, edge, and corner-sharing RuSm6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.70 Å.
DOI: 10.17188/1192389
title: Materials Data on Tl4GeS4 by Materials Project

description: Tl4GeS4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.96–3.52 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.59 Å. In the third Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.80 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.98–3.91 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.24 Å) and one longer (2.25 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to five Tl1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Tl1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Ge4+ atom.