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Materials Data on AuCl4 by Materials Project

AuCl4 is diamond structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of four AuCl4 clusters. Au is bonded in a rectangular see-saw-like geometry to four equivalent Cl atoms. All Au–Cl bond lengths are 2.30 Å. Cl is bonded in a single-bond geometry to one Au atom.

36 MATERIALS SCIENCE↗

Materials Data on AuS5N5Cl4 by Materials Project

AuCl4(NS)5 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two AuCl4 clusters and two NS clusters. In each AuCl4 cluster, Au5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ atom. In each NS cluster, there are three inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N+1.80+ site, N+1.80+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+1.80+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N+1.80+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+1.80+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on AuNCl4 by Materials Project

(AuCl4)2N2 is Tungsten Carbide-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four AuCl4 clusters. In each AuCl4 cluster, Au1- is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.30 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom.

36 MATERIALS SCIENCE↗

Materials Data on H9Au(ClO)4 by Materials Project

AuCl4(H2O)2H5O2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one molecular hydrogen;dihydrate molecule, two water molecules, and one AuCl4 cluster. In the AuCl4 cluster, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are one shorter (2.31 Å) and three longer (2.32 Å) Au–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on AuCl4O3 by Materials Project

(AuCl4)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trioxidane molecules and four AuCl4 clusters. In each AuCl4 cluster, Au is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of Au–Cl bond distances ranging from 2.29–2.33 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Au atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Au atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Au atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Au atom.

36 MATERIALS SCIENCE↗

Materials Data on Au3N3(Cl6O)2 by Materials Project

(AuCl4)4(AuN2(OCl2)2)2N2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight AuCl4 clusters, and four AuN2(OCl2)2 clusters. In each AuCl4 cluster, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.30–2.34 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au3+ atom. In each AuN2(OCl2)2 cluster, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.31 Å. N+2.33+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.48 Å. O2- is bonded in a single-bond geometry to one N+2.33+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Au3+ and one N+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on PAuCl8 by Materials Project

AuCl4PCl4 is alpha iridium vanadium structured and crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of eight [pcl4]+1 molecules and eight AuCl4 clusters. In each AuCl4 cluster, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are three shorter (2.32 Å) and one longer (2.33 Å) Au–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on AuSCl7 by Materials Project

AuCl4SCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AuCl4 clusters and four SCl3 clusters. In each AuCl4 cluster, Au1+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.34 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) S–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on AuC5(SCl)4 by Materials Project

AuCl4C5S4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four 4,5-bis(methylsulfanyl)-1,3-dithiole molecules and four AuCl4 clusters. In each AuCl4 cluster, Au1- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.34 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom.

36 MATERIALS SCIENCE↗

Materials Data on AuCN3Cl4 by Materials Project

AuCl4CN3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidine molecules and four AuCl4 clusters. In each AuCl4 cluster, Au1+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.30 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Au3N3(Cl6O)2 by Materials Project

AuCl4Au2N(OCl4)2N2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four Au2N(OCl4)2 clusters, and four AuCl4 clusters. In each Au2N(OCl4)2 cluster, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.30–2.43 Å. N+2.33+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 2.08 Å. O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.53 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one N+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one O2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In each AuCl4 cluster, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.31 Å) Au–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au3+ atom.

36 MATERIALS SCIENCE↗

Vectorial Charge Transfer across Bipolar Membrane Loaded with CdS and Au Nanoparticles

Bipolar membranes (BPMs) which consist of a cation exchange layer (CEL) and anion exchange layer (AEL) are quite effective as membranes in gas phase electrolyzers. However, such membranes can also serve as a host to embed photocatalysts and electrocatalysts. By selectively exchanging cations with Cd 2+ and anions with AuCl 4 – , we were able to synthesize CdS and Au nanoparticles in CEL and AEL layers, respectively, through sequential chemical and photocatalytic reactions. Reacting Cd 2+ with thioacetamide formed the CdS nanoparticles in CEL. The photogenerated electrons from CdS were then used to reduce AuCl4– in an H-cell configuration to produce Au nanoparticles in AEL and thus prepare a photocatalytically active BPM film (referred to as a CdS/BPM/Au film). Such a concerted design of BPM allows “vectorial” electron transfer between two layers of BPM leading to its transfer to an acceptor molecule (methyl viologen) in solution. Designing photocatalytically active BPM and understanding the vectorial electron flow between two separate ion-selective layers offer new opportunities in water splitting and CO 2 reduction.

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Materials Data on AuCl by Materials Project

AuCl is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Au1+ is bonded to four equivalent Cl1- atoms to form corner-sharing AuCl4 tetrahedra. All Au–Cl bond lengths are 2.61 Å. Cl1- is bonded to four equivalent Au1+ atoms to form corner-sharing ClAu4 tetrahedra.

36 MATERIALS SCIENCE↗