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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Design of Dilute Palladium–Indium Alloy Catalysts for the Selective Hydrogenation of CO 2 to Methanol

Adding small amounts of a more reactive dopant metal to a more selective host metal is a well-known strategy for promoting the catalytic reactivity of the latter without sacrificing its selectivity. While substantial attention has been given to coinage metal hosts for activating individual C–H or O–H bonds, less attention has been given to more exotic metals, such as indium, which is highly selective in the complex hydrogenation of CO 2 to methanol. Herein, we describe the synthesis and properties of Pd–In alloys containing Pd in various states of aggregation (isolated atom, small clusters, and extended clusters) assessed through various characterization methods. These materials exhibit unique catalytic behaviors, with Pd promoting both the reaction rate and methanol selectivity in all cases, though its efficacy is highest when Pd is present in small clusters. Here, the inefficiency of high Pd loadings is due in part to losses in Pd accessibility, while the importance of aggregated vs isolated Pd is theorized to result from accelerated H 2 activation. Methods used to synthesize more conventional dilute-limit and single-atom alloy catalysts can, therefore, be extended to non-coinage metal hosts to promote and control more complex chemistries, though the roles of ensemble size may greatly differ.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd(Se3Cl)2 by Materials Project

Pd(Se3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Pd(Se3Cl)2 sheet oriented in the (-1, 0, 2) direction. Pd2+ is bonded in a square co-planar geometry to two equivalent Se and two equivalent Cl1- atoms. Both Pd–Se bond lengths are 2.44 Å. Both Pd–Cl bond lengths are 2.33 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a square co-planar geometry to two Se and two equivalent Cl1- atoms. There are one shorter (2.35 Å) and one longer (2.43 Å) Se–Se bond lengths. There are one shorter (3.07 Å) and one longer (3.48 Å) Se–Cl bond lengths. In the second Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.42 Å. In the third Se site, Se is bonded in a 1-coordinate geometry to one Pd2+ and two Se atoms. Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and two equivalent Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdRuBr4N5Cl by Materials Project

PdRuN3Br2N2BrBrCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four bromine chloride molecules, four hydrobromic acid molecules, four nitrogen gas molecules, four palladium on carbon molecules, and four RuN3Br2 clusters. In each RuN3Br2 cluster, Ru6+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There is one shorter (1.66 Å) and two longer (1.85 Å) Ru–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ru6+ and one Br2+ atom. The N–Br bond length is 1.86 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one Ru6+ atom. Br2+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Hg2PdCl8 by Materials Project

PdHg2Tl2Cl8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.33 Å. Hg2+ is bonded in a distorted linear geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.34–3.23 Å. Tl1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.34–3.77 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+, one Hg2+, and three equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd(Se4Cl)2 by Materials Project

Pd(Se4Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to two equivalent Se+0.25- and two equivalent Cl1- atoms. Both Pd–Se bond lengths are 2.45 Å. Both Pd–Cl bond lengths are 2.33 Å. There are four inequivalent Se+0.25- sites. In the first Se+0.25- site, Se+0.25- is bonded in a 1-coordinate geometry to one Pd4+, two Se+0.25-, and one Cl1- atom. There are one shorter (2.40 Å) and one longer (2.46 Å) Se–Se bond lengths. The Se–Cl bond length is 3.26 Å. In the second Se+0.25- site, Se+0.25- is bonded in a distorted rectangular see-saw-like geometry to two Se+0.25- and two equivalent Cl1- atoms. The Se–Se bond length is 2.38 Å. There are one shorter (3.18 Å) and one longer (3.39 Å) Se–Cl bond lengths. In the third Se+0.25- site, Se+0.25- is bonded in a distorted water-like geometry to two Se+0.25- atoms. The Se–Se bond length is 2.33 Å. In the fourth Se+0.25- site, Se+0.25- is bonded in a 4-coordinate geometry to two Se+0.25- and two equivalent Cl1- atoms. There are one shorter (3.45 Å) and one longer (3.96 Å) Se–Cl bond lengths. Cl1- is bonded in a distorted single-bond geometry to one Pd4+ and five Se+0.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pd(IBr2)2 by Materials Project

Cs2Pd(IBr2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four equivalent I1- and eight equivalent Br1- atoms. All Cs–I bond lengths are 4.43 Å. All Cs–Br bond lengths are 3.88 Å. Pd4+ is bonded in an octahedral geometry to two equivalent I1- and four equivalent Br1- atoms. Both Pd–I bond lengths are 3.13 Å. All Pd–Br bond lengths are 2.48 Å. I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pd4+, one I1-, and eight equivalent Br1- atoms. The I–I bond length is 2.88 Å. There are four shorter (3.94 Å) and four longer (3.99 Å) I–Br bond lengths. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Pd4+, and four equivalent I1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pd(ICl2)2 by Materials Project

Cs2Pd(ICl2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four equivalent I1- and eight equivalent Cl1- atoms. All Cs–I bond lengths are 4.28 Å. All Cs–Cl bond lengths are 3.78 Å. Pd4+ is bonded in a distorted octahedral geometry to two equivalent I1- and four equivalent Cl1- atoms. Both Pd–I bond lengths are 3.10 Å. All Pd–Cl bond lengths are 2.33 Å. I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pd4+, one I1-, and eight equivalent Cl1- atoms. The I–I bond length is 2.85 Å. There are four shorter (3.87 Å) and four longer (3.88 Å) I–Cl bond lengths. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Pd4+, and four equivalent I1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPdBr4N5Cl by Materials Project

PdCrN5Cl(Br)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of sixteen hydrobromic acid molecules, four palladium molecules, and four CrN5Cl clusters. In each CrN5Cl cluster, Cr6+ is bonded in a 4-coordinate geometry to three N3- and one Cl1- atom. There is two shorter (1.62 Å) and one longer (2.21 Å) Cr–N bond length. The Cr–Cl bond length is 2.16 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Cr6+ atom. In the second N3- site, N3- is bonded in a T-shaped geometry to one Cr6+ and two equivalent N3- atoms. Both N–N bond lengths are 1.20 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH15Pd(NCl)5 by Materials Project

PdCl4CoN5H15Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ac1l8io8 molecules and four CoN5H15Cl clusters. In each CoN5H15Cl cluster, Co3+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There are a spread of Co–N bond distances ranging from 1.97–1.99 Å. The Co–Cl bond length is 2.27 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdRhN5Cl5O by Materials Project

PdCl2PdCl4(RhNCl)2(N2O)2(N2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ac1l8io8 molecules; four hydroxylamine, o-amino- molecules; two palladium(ii) chloride molecules; four N2Cl clusters; and four RhNCl clusters. In each N2Cl cluster, N+0.20+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.53 Å. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent N+0.20+ atoms. In each RhNCl cluster, Rh4+ is bonded in a 1-coordinate geometry to one N+0.20+ atom. The Rh–N bond length is 1.82 Å. N+0.20+ is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. Cl1- is bonded in a single-bond geometry to one N+0.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdRh(NO)10 by Materials Project

RhNPdN4(NO2)5 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two azanide;palladium molecules, ten nitrous acid molecules, and two RhN clusters. In each RhN cluster, Rh4+ is bonded in a single-bond geometry to one N+1.40+ atom. The Rh–N bond length is 1.66 Å. N+1.40+ is bonded in a single-bond geometry to one Rh4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H10PdC2S2(N4O3)2 by Materials Project

PdC2N7H10S2O3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four PdC2N7H10S2O3 clusters. In each PdC2N7H10S2O3 cluster, Pd2+ is bonded in a square co-planar geometry to two N+0.50- and two S2- atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Pd–N bond lengths. Both Pd–S bond lengths are 2.28 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.50- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.50- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. There are seven inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the third N+0.50- site, N+0.50- is bonded in a distorted water-like geometry to one Pd2+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N+0.50- site, N+0.50- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fifth N+0.50- site, N+0.50- is bonded in a distorted water-like geometry to one Pd2+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. In the sixth N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the seventh N+0.50- site, N+0.50- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.04 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- and one O2- atom. The H–O bond length is 1.73 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one N+0.50- and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.50- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2P4PdO8 by Materials Project

PdHg2P4O8 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Pd2+ is bonded in a 4-coordinate geometry to four equivalent P3+ atoms. All Pd–P bond lengths are 2.32 Å. Hg1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.69 Å) Hg–O bond lengths. P3+ is bonded in a bent 120 degrees geometry to one Pd2+ and two O2- atoms. There is one shorter (1.49 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and one P3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg1+ and one P3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Pd(NO2)4 by Materials Project

Pd(AgN2O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four palladium molecules and one AgN2O4 framework. In the AgN2O4 framework, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.81 Å. In the second Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.50–3.14 Å. There are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.27 Å) N–O bond length. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Pd(NO3)4 by Materials Project

K2Pd(NO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.49 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.33 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pd2+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pd2+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2PdPb2(ClO3)2 by Materials Project

PdPb2Te2(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Pd–O bond lengths are 2.03 Å. Both Pd–Cl bond lengths are 2.32 Å. Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.79 Å. There are one shorter (3.31 Å) and one longer (3.38 Å) Pb–Cl bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pd2+, one Pb2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Te4+ atom. Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdPb2Se2(ClO3)2 by Materials Project

PdPb2Se2(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Pd–O bond lengths are 2.03 Å. Both Pd–Cl bond lengths are 2.32 Å. Pb3+ is bonded in a 5-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.70 Å. There are a spread of Pb–Cl bond distances ranging from 3.25–3.41 Å. Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb3+ and one Se2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pd4+, one Pb3+, and one Se2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb3+ and one Se2+ atom. Cl1- is bonded in a distorted single-bond geometry to one Pd4+ and three equivalent Pb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Pd(S4O13)2 by Materials Project

Rb2Pd(S4O13)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.42 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Pd–O bond lengths. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.75 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.81 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗