cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1264951
title: Materials Data on HoH18C3S3(O2F)9 by Materials Project

description: Ho(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Ho(H2O)9 clusters. In each Ho(H2O)9 cluster, Ho3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.37 Å) and three longer (2.53 Å) Ho–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ho3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two H1+ atoms.
DOI: 10.17188/1264952
title: Materials Data on Sc6C2I11 by Materials Project

description: Sc6C2I11 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Sc6C2I11 ribbon oriented in the (1, 1, 1) direction. there are six inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to one C+3.50- and five I1- atoms to form distorted edge-sharing ScCI5 octahedra. The Sc–C bond length is 2.07 Å. There are a spread of Sc–I bond distances ranging from 2.83–3.16 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.90–3.01 Å. In the third Sc3+ site, Sc3+ is bonded to two C+3.50- and four I1- atoms to form a mixture of distorted corner and edge-sharing ScC2I4 octahedra. The corner-sharing octahedral tilt angles are 13°. There are one shorter (2.33 Å) and one longer (2.35 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.85–3.09 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.33 Å) and one longer (2.37 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.84–3.19 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.31 Å) and one longer (2.34 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.84–3.22 Å. In the sixth Sc3+ site, Sc3+ is bonded to one C+3.50- and five I1- atoms to form a mixture of distorted corner and edge-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 13°. The Sc–C bond length is 2.08 Å. There are a spread of Sc–I bond distances ranging from 2.87–3.18 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Sc3+ and one C+3.50- atom. The C–C bond length is 1.42 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Sc3+ and one C+3.50- atom. There are eleven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Sc3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the sixth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Sc3+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc3+ atoms. In the eighth I1- site, I1- is bonded in a distorted L-shaped geometry to two Sc3+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the tenth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms.
DOI: 10.17188/1264953
title: Materials Data on Nb2Se9 by Materials Project

description: Nb2Se9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Nb2Se9 ribbon oriented in the (1, 1, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.11- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.76 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.11- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.76 Å. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.34 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.34 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a distorted L-shaped geometry to two Nb5+ atoms. In the sixth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. In the eighth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.11- atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.11- atom.
DOI: 10.17188/1264954
title: Materials Data on Cd2Si(P2O7)2 by Materials Project

description: Cd2Si(P2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cd–O bond distances ranging from 2.24–2.38 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. 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 CdO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Si4+ and one P5+ atom.
DOI: 10.17188/1264955
title: Materials Data on AlGaCl4 by Materials Project

description: GaAlCl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four GaAlCl4 clusters. Ga is bonded in a 1-coordinate geometry to two Cl atoms. There are one shorter (2.95 Å) and one longer (3.01 Å) Ga–Cl bond lengths. Al is bonded in a tetrahedral geometry to four Cl atoms. There are two shorter (2.15 Å) and two longer (2.17 Å) Al–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ga and one Al atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one Ga and one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom.
DOI: 10.6084/m9.figshare.13664462
title: Confining Stress and Pore Pressure Dependence of Shale Permeability - Dataset

description: Samples, their well locations and helium and NMR porosities; Whole rock (inorganic fraction) mineralogy of the samples (wt.%); Summary of Source Rock Analyses; Details of the confining stress and pore pressure conditions, the total time elapsed, and the measured apparent gas and Klinkenberg-corrected permeability values; Upstream and downstream pressures data
DOI: 10.6084/m9.figshare.13664462.v1
title: Confining Stress and Pore Pressure Dependence of Shale Permeability - Dataset

description: Samples, their well locations and helium and NMR porosities; Whole rock (inorganic fraction) mineralogy of the samples (wt.%); Summary of Source Rock Analyses; Details of the confining stress and pore pressure conditions, the total time elapsed, and the measured apparent gas and Klinkenberg-corrected permeability values; Upstream and downstream pressures data
DOI: 10.17188/1264956
title: Materials Data on ZrI4 by Materials Project

description: ZrI4 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ZrI4 cluster. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six I1- atoms to form ZrI6 octahedra that share an edgeedge with one ZrI6 octahedra and an edgeedge with one ZrI5 trigonal bipyramid. There are a spread of Zr–I bond distances ranging from 2.73–3.08 Å. In the second Zr4+ site, Zr4+ is bonded to five I1- atoms to form edge-sharing ZrI5 trigonal bipyramids. There are a spread of Zr–I bond distances ranging from 2.71–3.07 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Zr4+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Zr4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1264957
title: Materials Data on Cs3P7 by Materials Project

description: Cs3P7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to ten P+0.43- atoms. There are a spread of Cs–P bond distances ranging from 3.66–4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to nine P+0.43- atoms. There are a spread of Cs–P bond distances ranging from 3.69–4.20 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight P+0.43- atoms. There are a spread of Cs–P bond distances ranging from 3.64–3.94 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 7-coordinate geometry to four Cs1+ and three P+0.43- atoms. There are a spread of P–P bond distances ranging from 2.14–2.31 Å. In the second P+0.43- site, P+0.43- is bonded in a 6-coordinate geometry to three Cs1+ and three P+0.43- atoms. There are one shorter (2.14 Å) and one longer (2.31 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to four Cs1+ and two P+0.43- atoms to form distorted PCs4P2 pentagonal pyramids that share corners with two equivalent PCs3P3 octahedra, corners with two equivalent PCs4P2 pentagonal pyramids, and an edgeedge with one PCs3P3 octahedra. The corner-sharing octahedra tilt angles range from 37–145°. There are one shorter (2.14 Å) and one longer (2.20 Å) P–P bond lengths. In the fourth P+0.43- site, P+0.43- is bonded in a 6-coordinate geometry to four Cs1+ and two P+0.43- atoms. The P–P bond length is 2.19 Å. In the fifth P+0.43- site, P+0.43- is bonded in a 7-coordinate geometry to five Cs1+ and two P+0.43- atoms. The P–P bond length is 2.20 Å. In the sixth P+0.43- site, P+0.43- is bonded to three Cs1+ and three P+0.43- atoms to form distorted PCs3P3 octahedra that share corners with two equivalent PCs3P3 octahedra, corners with two equivalent PCs4P2 pentagonal pyramids, and an edgeedge with one PCs4P2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 61°. In the seventh P+0.43- site, P+0.43- is bonded in a 7-coordinate geometry to four Cs1+ and three P+0.43- atoms.
DOI: 10.17188/1264958
title: Materials Data on Sr2RhF7 by Materials Project

description: Sr2RhF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.39–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.35–3.04 Å. Rh3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Rh–F bond distances ranging from 2.00–2.04 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to three Sr2+ and one Rh3+ atom to form distorted corner-sharing FSr3Rh tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Rh3+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Rh3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Rh3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Rh3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Rh3+ atom.
DOI: 10.17188/1264962
title: Materials Data on Ce2Sn5 by Materials Project

description: Ce2Sn5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Sn atoms to form a mixture of corner and face-sharing CeSn12 cuboctahedra. There are a spread of Ce–Sn bond distances ranging from 3.29–3.36 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.24–3.56 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the third Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Ce atoms. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Ce atoms. In the fifth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Ce and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.12 Å.
DOI: 10.17188/1264963
title: Materials Data on TeAuBr8 by Materials Project

description: AuTeBr7Br crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one bromine molecule and one AuTeBr7 cluster. In the AuTeBr7 cluster, Au2+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.46–2.50 Å. Te6+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.53–3.15 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Au2+ and one Te6+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to one Au2+ and one Te6+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Au2+ and one Te6+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Au2+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom.
DOI: 10.17188/1264964
title: Materials Data on Tl3(FeS2)2 by Materials Project

description: Tl3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent TlS6 octahedra, an edgeedge with one TlS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–66°. There are a spread of Fe–S bond distances ranging from 2.26–2.29 Å. There are two 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 3.13–3.39 Å. In the second Tl1+ site, Tl1+ is bonded to six S2- atoms to form distorted TlS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent TlS6 octahedra. There are a spread of Tl–S bond distances ranging from 3.10–3.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe+2.50+ and four Tl1+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Fe+2.50+ and four Tl1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe+2.50+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1264965
title: Materials Data on K3IrCl6 by Materials Project

description: K3IrCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.49 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.09–3.79 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.26–3.64 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. All Ir–Cl bond lengths are 2.38 Å. In the second Ir3+ site, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.39 Å) Ir–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five K1+ and one Ir3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom.
DOI: 10.17188/1264968
title: Materials Data on Ge2C2(SF2)3 by Materials Project

description: Ge2C2(SF2)3 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight 1,3,5,7-tetrakis(trifluoromethyl)-2,4,6,8,9,10-hexathia-1,3,5,7-tetragermatricyclo[3.3.1.1^{3,7}]decane molecules. Ge4+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Ge–S bond lengths are 2.24 Å. C2+ is bonded in a trigonal non-coplanar geometry to three equivalent F1- atoms. All C–F bond lengths are 1.36 Å. S2- is bonded in a distorted water-like geometry to two equivalent Ge4+ and two equivalent F1- atoms. Both S–F bond lengths are 3.23 Å. F1- is bonded in a single-bond geometry to one C2+ and one S2- atom.
DOI: 10.17188/1264969
title: Materials Data on Ge2C2(SeF2)3 by Materials Project

description: Ge2C2(SeF2)3 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight selenium;trifluoromethylgermanium molecules. Ge4+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Ge–Se bond lengths are 2.38 Å. C2+ is bonded in a trigonal non-coplanar geometry to three equivalent F1- atoms. All C–F bond lengths are 1.36 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Ge4+ and two equivalent F1- atoms. Both Se–F bond lengths are 3.28 Å. F1- is bonded in a single-bond geometry to one C2+ and one Se2- atom.