cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1265179
title: Materials Data on RbLaTa2O7 by Materials Project

description: RbLaTa2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 3.17 Å. La3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are eight shorter (2.71 Å) and four longer (2.77 Å) La–O bond lengths. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ta5+ atom.
DOI: 10.17188/1265180
title: Materials Data on KPr(PO3)4 by Materials Project

description: KPr(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.04 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1265182
title: Materials Data on Y2Ge5Ir3 by Materials Project

description: Y2Ir3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to seven Ir and ten Ge atoms. There are a spread of Y–Ir bond distances ranging from 3.13–3.57 Å. There are a spread of Y–Ge bond distances ranging from 2.97–3.37 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent Y and six Ge atoms. There are four shorter (2.54 Å) and two longer (2.64 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 10-coordinate geometry to five equivalent Y and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.39–2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Y, three Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to four equivalent Y, three Ir, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Ir atoms.
DOI: 10.17188/1265183
title: Materials Data on GeBr2 by Materials Project

description: GeBr2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two GeBr2 ribbons oriented in the (1, 0, 0) direction and one GeBr2 sheet oriented in the (0, 0, 1) direction. In each GeBr2 ribbon, Ge2+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Ge–Br bond distances ranging from 2.51–3.10 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ge2+ atoms. In the GeBr2 sheet, Ge2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Ge–Br bond distances ranging from 2.54–2.96 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Ge2+ atoms.
DOI: 10.17188/1265184
title: Materials Data on La4Ru6O19 by Materials Project

description: La4Ru6O19 crystallizes in the cubic I23 space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–3.00 Å. Ru+4.33+ 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 1.96–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ru+4.33+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ru+4.33+ atoms.
DOI: 10.17188/1265185
title: Materials Data on La4Os6O19 by Materials Project

description: La4Os6O19 crystallizes in the cubic I23 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.58 Å. Os+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Os–O bond distances ranging from 1.96–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Os+4.33+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Os+4.33+ atoms.
DOI: 10.17188/1265187
title: Materials Data on Na2TeO3 by Materials Project

description: Na2TeO3 is Krennerite-derived structured and 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 to six O2- atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Na–O bond distances ranging from 2.41–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Na–O bond distances ranging from 2.42–2.65 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Te4+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing ONa5Te octahedra. The corner-sharing octahedra tilt angles range from 4–14°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Te4+ atom.
DOI: 10.17188/1265188
title: Materials Data on KCu3Te2 by Materials Project

description: KCu3Te2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to seven Te2- atoms to form a mixture of distorted edge and face-sharing KTe7 pentagonal bipyramids. There are a spread of K–Te bond distances ranging from 3.52–3.62 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+ and four Te2- atoms. The Cu–Cu bond length is 2.49 Å. There are a spread of Cu–Te bond distances ranging from 2.57–2.92 Å. In the second Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to one Cu1+ and four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.58–2.86 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Te2- atoms. All Cu–Te bond lengths are 2.58 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three equivalent K1+ and six Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to four equivalent K1+ and five Cu1+ atoms.
DOI: 10.17188/1265190
title: Materials Data on K3Nb3Ge2O13 by Materials Project

description: K3Nb3Ge2O13 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.00–3.27 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.70 Å) and two longer (2.93 Å) K–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–33°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There is three shorter (1.74 Å) and one longer (1.77 Å) Ge–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one Ge4+ atom.
DOI: 10.17188/1265191
title: Materials Data on K3Fe(CN)6 by Materials Project

description: K3Fe(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one K(CN)2 framework. In the K(CN)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.89–3.29 Å. In the second K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.83–3.01 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom.
DOI: 10.17188/1265192
title: Materials Data on CsTeF5 by Materials Project

description: CsTeF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 3.14–3.32 Å. Te4+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.03 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1265193
title: Materials Data on BaGaF5 by Materials Project

description: BaGaF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.10 Å. Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ga–F bond distances ranging from 1.88–1.99 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Ga3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1265194
title: Materials Data on KEr(PO3)4 by Materials Project

description: KEr(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.50 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.46 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.25919/b3yd-c412
title: North-West Shelf ROMS ocean model - his files (2012)

description: Hourly output of the NWS ROMS ocean model. Used to study circulation and marine heatwave developement in the Pilbara region.
DOI: 10.17188/1265195
title: Materials Data on Er4I5 by Materials Project

description: Er4I5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to four I atoms. There are a spread of Er–I bond distances ranging from 3.08–3.31 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Er–I bond distances ranging from 3.08–3.46 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Er atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Er atoms. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Er atoms.
DOI: 10.17188/1265198
title: Materials Data on K2(ReS2)3 by Materials Project

description: K2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.53 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.48 Å. In the third 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 3.09–3.61 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.49 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.50 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.51 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Re+3.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Re+3.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three Re+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+ and three Re+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Re+3.33+, and one S2- atom. The S–S bond length is 2.14 Å. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two Re+3.33+ atoms.
DOI: 10.17188/1265199
title: Materials Data on Nd4Os6O19 by Materials Project

description: Nd4Os6O19 crystallizes in the cubic I23 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.53 Å. Os+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Os–O bond distances ranging from 1.96–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Os+4.33+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Nd3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent Os+4.33+ atoms.
DOI: 10.17188/1265202
title: Materials Data on Cs3Ru2Cl9 by Materials Project

description: Cs3Ru2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent RuCl6 octahedra. There are six shorter (3.63 Å) and six longer (3.76 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent RuCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent RuCl6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Cs–Cl bond distances ranging from 3.63–3.97 Å. Ru3+ is bonded to six Cl1- atoms to form RuCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one RuCl6 octahedra. There are three shorter (2.36 Å) and three longer (2.41 Å) Ru–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Ru3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ru3+ atom.
DOI: 10.17188/1265204
title: Materials Data on ReSbOF9 by Materials Project

description: ReSbOF9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ReSbOF9 clusters. Re6+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Re–O bond length is 1.67 Å. There are a spread of Re–F bond distances ranging from 1.86–2.36 Å. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–2.13 Å. O2- is bonded in a single-bond geometry to one Re6+ atom. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1265205
title: Materials Data on AuCl2 by Materials Project

description: AuCl2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AuCl2 ribbon oriented in the (-1, 0, 1) direction. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.31–3.15 Å. In the second Au2+ site, Au2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.39 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Au2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Au2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Au2+ atoms.