cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262218
title: Materials Data on Na3B5Pt9 by Materials Project

description: Na3Pt9B5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to two equivalent Na1+ and twelve Pt2- atoms. Both Na–Na bond lengths are 2.89 Å. There are a spread of Na–Pt bond distances ranging from 2.98–3.44 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to two Na1+ and twelve Pt2- atoms. The Na–Na bond length is 2.98 Å. There are a spread of Na–Pt bond distances ranging from 3.11–3.31 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four equivalent Na1+ and four B3+ atoms. There are two shorter (2.23 Å) and two longer (2.33 Å) Pt–B bond lengths. In the second Pt2- site, Pt2- is bonded in a 3-coordinate geometry to four Na1+ and three B3+ atoms. There are one shorter (2.13 Å) and two longer (2.16 Å) Pt–B bond lengths. In the third Pt2- site, Pt2- is bonded in a 3-coordinate geometry to four Na1+ and three B3+ atoms. There are a spread of Pt–B bond distances ranging from 2.10–2.19 Å. In the fourth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to four Na1+ and three B3+ atoms. There are a spread of Pt–B bond distances ranging from 2.14–2.28 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second B3+ site, B3+ is bonded to six Pt2- atoms to form a mixture of distorted corner and edge-sharing BPt6 pentagonal pyramids. In the third B3+ site, B3+ is bonded in a 4-coordinate geometry to four Pt2- atoms.
DOI: 10.17188/1262224
title: Materials Data on Nb2P by Materials Project

description: PNb2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are twelve inequivalent Nb sites. In the first Nb site, Nb is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.59–2.98 Å. In the second Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.51 Å) and two longer (2.78 Å) Nb–P bond lengths. In the third Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.60 Å) and two longer (2.67 Å) Nb–P bond lengths. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.61–2.88 Å. In the fifth Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.48–2.62 Å. In the sixth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Nb–P bond lengths. In the seventh Nb site, Nb is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.51 Å) and one longer (2.70 Å) Nb–P bond lengths. In the eighth Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing NbP5 trigonal bipyramids. There are one shorter (2.47 Å) and four longer (2.55 Å) Nb–P bond lengths. In the ninth Nb site, Nb is bonded in a distorted linear geometry to two equivalent P atoms. Both Nb–P bond lengths are 2.66 Å. In the tenth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four equivalent P atoms. All Nb–P bond lengths are 2.66 Å. In the eleventh Nb site, Nb is bonded in a distorted T-shaped geometry to three P atoms. There are two shorter (2.65 Å) and one longer (2.76 Å) Nb–P bond lengths. In the twelfth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.50 Å) and two longer (2.63 Å) Nb–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth P site, P is bonded to seven Nb atoms to form a mixture of distorted edge and corner-sharing PNb7 pentagonal bipyramids. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Nb atoms.
DOI: 10.17188/1262226
title: Materials Data on CeTa3O9 by Materials Project

description: CeTa3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.59 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ta–O bond distances ranging from 1.93–2.24 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1262227
title: Materials Data on Si2Pd9 by Materials Project

description: Pd9Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted water-like geometry to two equivalent Pd and two Si atoms. Both Pd–Pd bond lengths are 2.81 Å. There are one shorter (2.44 Å) and one longer (2.45 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Si atoms. Both Pd–Pd bond lengths are 2.84 Å. There are one shorter (2.53 Å) and one longer (2.55 Å) Pd–Si bond lengths. In the third Pd site, Pd is bonded in a 1-coordinate geometry to ten Pd and three Si atoms. There are a spread of Pd–Pd bond distances ranging from 2.75–2.99 Å. There are a spread of Pd–Si bond distances ranging from 2.57–2.99 Å. In the fourth Pd site, Pd is bonded in a distorted water-like geometry to four equivalent Pd and two Si atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Pd–Si bond lengths. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Pd and two Si atoms. There are one shorter (2.37 Å) and one longer (2.67 Å) Pd–Si bond lengths. In the sixth Pd site, Pd is bonded in a distorted water-like geometry to three equivalent Pd and two Si atoms. There are one shorter (2.42 Å) and one longer (2.52 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Pd atoms.
DOI: 10.17188/1262228
title: Materials Data on NaH9O5 by Materials Project

description: NaH7O4H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four water molecules and two NaH7O4 ribbons oriented in the (0, 1, 0) direction. In each NaH7O4 ribbon, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. There are seven 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.
DOI: 10.17188/1262229
title: Materials Data on BaNb7O9 by Materials Project

description: BaNb7O9 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent NbO5 square pyramids. There are eight shorter (2.93 Å) and four longer (3.00 Å) Ba–O bond lengths. There are three inequivalent Nb+2.29+ sites. In the first Nb+2.29+ site, Nb+2.29+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.12 Å. In the second Nb+2.29+ site, Nb+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. In the third Nb+2.29+ site, Nb+2.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five equivalent NbO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.12 Å) and four longer (2.13 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Nb+2.29+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.29+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+2.29+ atoms.
DOI: 10.17188/1262230
title: Materials Data on Ti2NiP5 by Materials Project

description: Ti2NiP5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to seven P+1.40- atoms to form distorted TiP7 pentagonal bipyramids that share corners with two equivalent PNiP3 tetrahedra, corners with four equivalent NiP5 trigonal bipyramids, edges with two equivalent NiP5 trigonal bipyramids, and faces with two equivalent TiP7 pentagonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.50–2.63 Å. In the second Ti3+ site, Ti3+ is bonded in a 8-coordinate geometry to eight P+1.40- atoms. There are a spread of Ti–P bond distances ranging from 2.51–2.72 Å. Ni1+ is bonded to five P+1.40- atoms to form NiP5 trigonal bipyramids that share corners with four equivalent TiP7 pentagonal bipyramids, corners with two equivalent PNiP3 tetrahedra, edges with two equivalent TiP7 pentagonal bipyramids, and edges with two equivalent NiP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.17–2.32 Å. There are five inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded in a 8-coordinate geometry to four Ti3+ and four P+1.40- atoms. There are two shorter (2.41 Å) and two longer (2.55 Å) P–P bond lengths. In the second P+1.40- site, P+1.40- is bonded to four Ti3+ and two equivalent Ni1+ atoms to form distorted PTi4Ni2 pentagonal pyramids that share corners with two equivalent PNiP3 tetrahedra and faces with two equivalent PTi4Ni2 pentagonal pyramids. In the third P+1.40- site, P+1.40- is bonded in a 7-coordinate geometry to three Ti3+, two equivalent Ni1+, and two equivalent P+1.40- atoms. In the fourth P+1.40- site, P+1.40- is bonded in a 5-coordinate geometry to four Ti3+ and one P+1.40- atom. The P–P bond length is 2.20 Å. In the fifth P+1.40- site, P+1.40- is bonded to one Ni1+ and three P+1.40- atoms to form distorted PNiP3 tetrahedra that share corners with two equivalent TiP7 pentagonal bipyramids, corners with two equivalent PTi4Ni2 pentagonal pyramids, corners with two equivalent PNiP3 tetrahedra, and corners with two equivalent NiP5 trigonal bipyramids. Both P–P bond lengths are 2.22 Å.
DOI: 10.17188/1262252
title: Materials Data on NaCuF3 by Materials Project

description: NaCuF3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.86 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Cu–F bond distances ranging from 2.00–2.08 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Cu–F bond distances ranging from 2.00–2.08 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Cu–F bond distances ranging from 2.00–2.08 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Cu–F bond distances ranging from 2.01–2.08 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded to two Na1+ and two Cu2+ atoms to form distorted corner-sharing FNa2Cu2 tetrahedra. In the sixth F1- site, F1- is bonded to two Na1+ and two Cu2+ atoms to form distorted corner-sharing FNa2Cu2 tetrahedra.
DOI: 10.17188/1262253
title: Materials Data on NbTe4I by Materials Project

description: NbTe4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are a spread of Nb–Te bond distances ranging from 2.83–2.97 Å. In the second Nb3+ site, Nb3+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are a spread of Nb–Te bond distances ranging from 2.81–2.96 Å. There are eight inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb3+ and one Te+0.50- atom. The Te–Te bond length is 2.81 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 4-coordinate geometry to two Nb3+, one Te+0.50-, and one I1- atom. The Te–Te bond length is 2.85 Å. The Te–I bond length is 3.66 Å. In the third Te+0.50- site, Te+0.50- is bonded in a 6-coordinate geometry to two Nb3+, one Te+0.50-, and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.33–4.01 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb3+ and one I1- atom. The Te–I bond length is 3.27 Å. In the fifth Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb3+ atoms. In the sixth Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb3+ atoms. In the seventh Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb3+, one Te+0.50-, and one I1- atom. The Te–I bond length is 3.22 Å. In the eighth Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb3+ and one I1- atom. The Te–I bond length is 3.27 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Te+0.50- atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four Te+0.50- atoms.
DOI: 10.17188/1262254
title: Materials Data on Li4TbF8 by Materials Project

description: Li4TbF8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Li–F bond distances ranging from 1.99–2.09 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of Li–F bond distances ranging from 1.96–2.30 Å. Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.24–2.38 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and one Tb4+ atom to form distorted FLi4Tb square pyramids that share a cornercorner with one FLi4Tb square pyramid, corners with eight FLi3Tb trigonal pyramids, edges with two equivalent FLi4Tb square pyramids, and edges with four FLi3Tb trigonal pyramids. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Tb4+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Tb4+ atom to form distorted FLi3Tb trigonal pyramids that share corners with four equivalent FLi4Tb square pyramids, corners with three FLi3Tb trigonal pyramids, edges with two equivalent FLi4Tb square pyramids, and edges with three FLi3Tb trigonal pyramids. In the fifth F1- site, F1- is bonded to three Li1+ and one Tb4+ atom to form distorted FLi3Tb trigonal pyramids that share corners with four equivalent FLi4Tb square pyramids, corners with three FLi3Tb trigonal pyramids, edges with two equivalent FLi4Tb square pyramids, and edges with three FLi3Tb trigonal pyramids.
DOI: 10.17188/1262255
title: Materials Data on Na(CuO)2 by Materials Project

description: NaCu2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 square pyramids. There are two shorter (2.32 Å) and three longer (2.39 Å) Na–O bond lengths. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three Cu+1.50+ atoms to form ONa3Cu3 octahedra that share corners with seven equivalent ONa2Cu3 square pyramids, edges with four equivalent ONa3Cu3 octahedra, and edges with two equivalent ONa2Cu3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Cu+1.50+ atoms to form ONa2Cu3 square pyramids that share corners with seven equivalent ONa3Cu3 octahedra, edges with two equivalent ONa3Cu3 octahedra, and edges with two equivalent ONa2Cu3 square pyramids. The corner-sharing octahedra tilt angles range from 0–76°.
DOI: 10.5281/zenodo.3754971
title: IODP Expedition 362 Magnetic susceptibility (section half)

description: Magnetic susceptibility was measured on section halves on the Section Half Multisensor Logger (SHMSL) using a Bartington MS2 meter and either a MS2E or MS2K probe. Because all JRSO cores meet minimum size requirements for these two probes, MSPOINT data are corrected for volume and recorded in SI susceptibility units (x10<sup>-5</sup>).
DOI: 10.17188/1262258
title: Materials Data on Ho2Mo2C3 by Materials Project

description: Ho2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho3+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing HoC5 square pyramids. There are a spread of Ho–C bond distances ranging from 2.43–2.53 Å. Mo3+ is bonded in a distorted see-saw-like geometry to four C4- atoms. There are a spread of Mo–C bond distances ranging from 2.06–2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Ho3+ and three equivalent Mo3+ atoms to form CHo3Mo3 octahedra that share corners with three equivalent CHo4Mo2 octahedra and edges with nine CHo3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 10–28°. In the second C4- site, C4- is bonded to four equivalent Ho3+ and two equivalent Mo3+ atoms to form a mixture of edge and corner-sharing CHo4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 10–28°.
DOI: 10.5281/zenodo.3754970
title: IODP Expedition 362 Magnetic susceptibility (section half)

description: Magnetic susceptibility was measured on section halves on the Section Half Multisensor Logger (SHMSL) using a Bartington MS2 meter and either a MS2E or MS2K probe. Because all JRSO cores meet minimum size requirements for these two probes, MSPOINT data are corrected for volume and recorded in SI susceptibility units (x10<sup>-5</sup>).
DOI: 10.17188/1262259
title: Materials Data on Cu3BiSe2ClO8 by Materials Project

description: Cu3Bi(SeO3)2O2Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two 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 is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.12 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.24 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.80 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of corner and edge-sharing OCu3Bi tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Bi3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom. Cl1- is bonded in a 6-coordinate geometry to six Cu2+ atoms.