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DOE OSTI2020

Materials Data on Rb2HPd(CN)4 by Materials Project

Rb2PdH(CN)4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Rb–N bond distances ranging from 3.04–3.19 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six N3- and one H1+ atom. There are a spread of Rb–N bond distances ranging from 3.10–3.27 Å. The Rb–H bond length is 3.19 Å. Pd2+ is bonded in a square co-planar geometry to four C+1.75+ atoms. All Pd–C bond lengths are 2.00 Å. There are two inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.75+ site, C+1.75+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+1.75+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+1.75+ atom. H1+ is bonded in a distorted single-bond geometry to one Rb1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdS(NO)3 by Materials Project

PdN3SO3 is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur trioxide molecules and four PdN3 clusters. In each PdN3 cluster, Pd2+ is bonded in a distorted trigonal non-coplanar geometry to three N2+ atoms. There are a spread of Pd–N bond distances ranging from 1.76–1.91 Å. There are three inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom. In the second N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom. In the third N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdS(NO)3 by Materials Project

PdN3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur trioxide molecules and four PdN3 clusters. In each PdN3 cluster, Pd2+ is bonded in a trigonal planar geometry to three N2+ atoms. There are a spread of Pd–N bond distances ranging from 1.77–1.88 Å. There are three inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom. In the second N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom. In the third N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H15PdRuN9O11 by Materials Project

Pd(NO2)4RuN5H13O2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules, two Pd(NO2)4 clusters, and two RuN5H13O2 clusters. In one of the Pd(NO2)4 clusters, Pd4+ is bonded in a square co-planar geometry to four N+0.33- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd4+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd4+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In one of the Pd(NO2)4 clusters, Pd4+ is bonded in a square co-planar geometry to four N+0.33- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd4+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd4+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In each RuN5H13O2 cluster, Ru6+ is bonded in an octahedral geometry to five N+0.33- and one O2- atom. There is one shorter (1.75 Å) and four longer (2.13 Å) Ru–N bond length. The Ru–O bond length is 1.99 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to one Ru6+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are thirteen 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 N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ru6+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K16Tl22Pd by Materials Project

K16PdTl22 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to seven Tl atoms. There are a spread of K–Tl bond distances ranging from 3.65–4.09 Å. In the second K site, K is bonded in a 5-coordinate geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.57–4.17 Å. In the third K site, K is bonded in a distorted trigonal non-coplanar geometry to nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.82–4.20 Å. In the fourth K site, K is bonded in a distorted hexagonal planar geometry to nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.84–4.27 Å. Pd is bonded in a distorted trigonal bipyramidal geometry to eleven Tl atoms. There are a spread of Pd–Tl bond distances ranging from 2.76–3.34 Å. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted single-bond geometry to three equivalent K, one Pd, and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.15 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to six K and six Tl atoms. There are three shorter (3.23 Å) and three longer (3.52 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 1-coordinate geometry to four K, one Pd, and four equivalent Tl atoms. There are two shorter (3.23 Å) and two longer (3.32 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 2-coordinate geometry to four K and six Tl atoms. There are two shorter (3.14 Å) and two longer (3.26 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. The Tl–Tl bond length is 3.30 Å. In the sixth Tl site, Tl is bonded in a 1-coordinate geometry to six K, one Pd, and four Tl atoms. The Tl–Tl bond length is 3.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PdF6 by Materials Project

K2PdF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent PdF6 octahedra, faces with eight equivalent KF12 cuboctahedra, and faces with three equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of K–F bond distances ranging from 2.97–3.01 Å. Pd4+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with six equivalent KF12 cuboctahedra. All Pd–F bond lengths are 1.96 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdC2S2(O4F)2 by Materials Project

PdC2S2(O4F)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PdC2S2(O4F)2 clusters. Pd2+ is bonded in a square co-planar geometry to two C4+ and two O2- atoms. There is one shorter (1.92 Å) and one longer (1.93 Å) Pd–C bond length. Both Pd–O bond lengths are 2.05 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.14 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.14 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. The S–F bond length is 1.61 Å. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.43–1.51 Å. The S–F bond length is 1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPd5 by Materials Project

Pd5B crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a single-bond geometry to four equivalent Pd and one B atom. All Pd–Pd bond lengths are 2.74 Å. The Pd–B bond length is 1.99 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent B atoms. All Pd–B bond lengths are 2.21 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd atoms. All Pd–Pd bond lengths are 2.74 Å. B is bonded to six Pd atoms to form a mixture of edge and corner-sharing BPd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H29Pd3S3N9O10 by Materials Project

PdN4H12PdH9S(NO)3PdH6S2(NO3)2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules, two PdH6S2(NO3)2 clusters, two PdH9S(NO)3 clusters, and two PdN4H12 clusters. In each PdH6S2(NO3)2 cluster, Pd+2.67+ is bonded in a rectangular see-saw-like geometry to two N+1.22- and two S2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Pd–N bond lengths. There are one shorter (2.30 Å) and one longer (2.31 Å) Pd–S bond lengths. There are two inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.22- site, N+1.22- is bonded in a trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.52 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each PdH9S(NO)3 cluster, Pd+2.67+ is bonded in a rectangular see-saw-like geometry to three N+1.22- and one S2- atom. There are a spread of Pd–N bond distances ranging from 2.08–2.13 Å. The Pd–S bond length is 2.27 Å. There are three inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the third N+1.22- site, N+1.22- is bonded in a trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three O2- atoms. There is one shorter (1.50 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each PdN4H12 cluster, Pd+2.67+ is bonded in a rectangular see-saw-like geometry to four N+1.22- atoms. There are a spread of Pd–N bond distances ranging from 2.06–2.08 Å. There are four inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Amorphizing noble metal chalcogenide catalysts at the single-layer limit towards hydrogen production

Rational design of noble metal catalysts with the potential to leverage efficiency is vital for industrial applications. Such an ultimate atom-utilization efficiency can be achieved when all noble metal atoms exclusively contribute to catalysis. In this work, we demonstrate the fabrication of a wafer-size amorphous PtSex film on a SiO 2 substate via a low-temperature amorphization strategy, which offers single-atom-layer Pt catalysts with high atom-utilization efficiency (~26 wt%). This amorphous PtSex (1.2 < x < 1.3) behaves as a fully activated surface, accessible to catalytic reactions, and features a nearly 100% current density relative to a pure Pt surface and reliable production of sustained high-flux hydrogen over a 2 inch wafer as a proof-of-concept. Furthermore, an electrolyser is demonstrated to generate a high current density of 1,000 mA cm –2 . Such an amorphization strategy is potentially extendable to other noble metals, including the Pd, Ir, Os, Rh and Ru elements, demonstrating the universality of single-atom-layer catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na2H18Pd(IO10)2 by Materials Project

K4Na2PdH18(O10I)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to three H and seven O atoms. There are a spread of K–H bond distances ranging from 2.79–2.94 Å. There are a spread of K–O bond distances ranging from 2.74–3.31 Å. In the second K site, K is bonded in a 3-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.72–2.99 Å. Na is bonded to six O atoms to form distorted NaO6 octahedra that share an edgeedge with one IO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. Pd is bonded in a square co-planar geometry to four O atoms. All Pd–O bond lengths are 2.02 Å. There are nine inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one K and two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the eighth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one K, one Na, and two H atoms. In the second O site, O is bonded in a 1-coordinate geometry to three K, one H, and one I atom. The O–I bond length is 1.86 Å. In the third O site, O is bonded in a 4-coordinate geometry to one K, one Pd, one H, and one I atom. The O–I bond length is 1.97 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one H, and one I atom. The O–I bond length is 1.89 Å. In the fifth O site, O is bonded in a water-like geometry to one K, one Na, and two H atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one K, one Na, one H, and one I atom. The O–I bond length is 2.04 Å. In the seventh O site, O is bonded in a distorted water-like geometry to one K, one Na, and two H atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to three H and one I atom. The O–I bond length is 1.88 Å. In the ninth O site, O is bonded to one K, one Na, one Pd, and one I atom to form corner-sharing OKNaPdI tetrahedra. The O–I bond length is 1.96 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one K, one Na, and two H atoms. I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one NaO6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThB2Pd2C by Materials Project

ThPd2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Th–C bond lengths are 2.73 Å. Pd2+ is bonded to four equivalent B3- atoms to form a mixture of corner and edge-sharing PdB4 tetrahedra. All Pd–B bond lengths are 2.28 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pd2+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YB2Pd2C by Materials Project

YPd2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a square co-planar geometry to four equivalent C3- atoms. All Y–C bond lengths are 2.68 Å. Pd3+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing PdB4 tetrahedra. All Pd–B bond lengths are 2.25 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pd3+ and one C3- atom. The B–C bond length is 1.48 Å. C3- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaB2Pd2C by Materials Project

LaPd2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a square co-planar geometry to four equivalent C3- atoms. All La–C bond lengths are 2.80 Å. Pd3+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing PdB4 tetrahedra. All Pd–B bond lengths are 2.28 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pd3+ and one C3- atom. The B–C bond length is 1.48 Å. C3- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeB2Pd2C by Materials Project

CePd2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Ce–C bond lengths are 2.71 Å. Pd2+ is bonded to four equivalent B3- atoms to form a mixture of corner and edge-sharing PdB4 tetrahedra. All Pd–B bond lengths are 2.26 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pd2+ and one C2- atom. The B–C bond length is 1.48 Å. C2- is bonded in a distorted linear geometry to four equivalent Ce4+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8PdC2NCl3 by Materials Project

PdCl3(CH3)2NH2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four dimethylazanium molecules and two PdCl3 ribbons oriented in the (0, 0, 1) direction. In each PdCl3 ribbon, Pd2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Pd–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Meso bromination and derivatization of synthetic bacteriochlorins

Here, the ability to prepare and tailor synthetic analogues of native bacteriochlorophylls enables diverse applications. A de novo route entails dimerization of a dihydrodipyrrin-acetal to afford the corresponding 5-methoxy and/or 5-unsubstituted bacteriochlorin, wherein each pyrroline ring contains a gem-dimethyl group to ensure stability toward adventitious dehydrogenation. The presence of a 5-methoxy group facilitates bromination at the distal meso-(15-)position. While bromination of 5-unsubstituted bacteriochlorins typically affords a mixture of brominated products, here the presence of two substitution patterns (2,12-dicarboethoxy, 2,12-diacetyl) has been found to facilitate selective meso-bromination in the absence of the methoxy substituent. The introduction of a single meso-bromine atom in a bacteriochlorin opens opportunities for Pd-mediated derivatization, which include (1) preparation of four ethynylphenyl building blocks (and two benchmark bacteriochlorins) with long-wavelength absorption bands tuned across 725–757 nm, for use in preparation of multichromophore arrays; (2) installation of a bioconjugatable group to free base bacteriochlorins or a copper bacteriochlorin, the latter for possible use in photoacoustic imaging; and (3) installation of an S-acetylthio group for surface attachment. Altogether, 25 new bacteriochlorins are described including 5 meso-bromobacteriochlorin intermediates and 12 target bacteriochlorins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Re2Pd(NO2)4 by Materials Project

Re2Pd(NO2)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Re2Pd(NO2)4 sheet oriented in the (0, 0, 1) direction. Re5+ is bonded to five O2- atoms to form corner-sharing ReO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.72–2.11 Å. Pd2+ is bonded in a distorted square co-planar geometry to four N1+ atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Pd–N bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one Pd2+ and one O2- atom. The N–O bond length is 1.25 Å. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one O2- atom. The N–O bond length is 1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Re5+ and one N1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Re5+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re5+ atoms.

36 MATERIALS SCIENCE↗