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DOE OSTI2020

Materials Data on S2NO by Materials Project

ONS2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ONS2 clusters. In two of the ONS2 clusters, N2- is bonded in a bent 120 degrees geometry to two S2+ atoms. There is one shorter (1.55 Å) and one longer (1.67 Å) N–S bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a single-bond geometry to one N2- atom. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to one N2- and one O2- atom. The S–O bond length is 1.48 Å. O2- is bonded in a single-bond geometry to one S2+ atom. In two of the ONS2 clusters, N2- is bonded in a bent 120 degrees geometry to two S2+ atoms. There is one shorter (1.55 Å) and one longer (1.67 Å) N–S bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a single-bond geometry to one N2- atom. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to one N2- and one O2- atom. The S–O bond length is 1.48 Å. O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ClOF3 by Materials Project

OClF3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four OClF3 clusters. In two of the OClF3 clusters, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.41 Å. Cl is bonded in a see-saw-like geometry to one O and three F atoms. There are a spread of Cl–F bond distances ranging from 1.67–1.88 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In the third F site, F is bonded in a single-bond geometry to one Cl atom. In two of the OClF3 clusters, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.41 Å. Cl is bonded in a see-saw-like geometry to one O and three F atoms. There are a spread of Cl–F bond distances ranging from 1.67–1.83 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In the third F site, F is bonded in a single-bond geometry to one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HW2C9NO10 by Materials Project

W2HW2H(NO)2(CO)18 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules, two W2H clusters, and two W2H(NO)2 clusters. In each W2H cluster, W5+ is bonded in a single-bond geometry to one H1+ atom. The W–H bond length is 1.92 Å. H1+ is bonded in a bent 120 degrees geometry to two equivalent W5+ atoms. In each W2H(NO)2 cluster, W5+ is bonded in a linear geometry to one N3- and one H1+ atom. The W–N bond length is 1.90 Å. The W–H bond length is 1.95 Å. N3- is bonded in a linear geometry to one W5+ and one O2- atom. The N–O bond length is 1.17 Å. H1+ is bonded in a bent 120 degrees geometry to two equivalent W5+ atoms. O2- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Bi(CO)15 by Materials Project

(Mn(CO)5)3Bi is Ammonia-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bismuth molecules and twelve Mn(CO)5 clusters. In four of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.40+ atoms. There is one shorter (1.81 Å) and four longer (1.85 Å) Mn–C bond length. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In four of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.40+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.85 Å. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In four of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.40+ atoms. There are a spread of Mn–C bond distances ranging from 1.80–1.85 Å. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnTeH12Se3N4 by Materials Project

Zn(NH3)4TeSe3 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four TeSe3 clusters and four Zn(NH3)4 clusters. In each TeSe3 cluster, Te4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. All Te–Se bond lengths are 2.53 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Te4+ atom. In the second Se2- site, Se2- is bonded in a single-bond geometry to one Te4+ atom. In the third Se2- site, Se2- is bonded in a single-bond geometry to one Te4+ atom. In each Zn(NH3)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.04 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the third N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. There is one shorter (1.03 Å) and two 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 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os2(CO)7 by Materials Project

Os(CO)3Os(CO)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Os(CO)3 clusters and eight Os(CO)4 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.57+ atoms. There are a spread of Os–C bond distances ranging from 1.88–1.92 Å. There are three inequivalent C+2.57+ sites. In the first C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In each Os(CO)4 cluster, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.57+ atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Os–C bond length. There are four inequivalent C+2.57+ sites. In the first C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.57+ site, C+2.57+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.57+ site, C+2.57+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeB18H32(C4S)2 by Materials Project

FeB10(C2H7)2(BH)6(BC2H6S)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules, four BC2H6S clusters, and two FeB10(C2H7)2 clusters. In each BC2H6S cluster, B+0.33+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.94 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.88+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.88+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are six inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. S2- is bonded in a trigonal non-coplanar geometry to one B+0.33+ and two C4- atoms. In each FeB10(C2H7)2 cluster, Fe2+ is bonded in a 4-coordinate geometry to four C4- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe–C bond lengths. There are five inequivalent B+0.33+ sites. In the first B+0.33+ site, B+0.33+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.88+ atom. Both B–C bond lengths are 1.73 Å. The B–H bond length is 1.19 Å. In the second B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the third B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.20 Å. In the fourth B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.20 Å. In the fifth B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.20 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to one Fe2+, three B+0.33+, one C4-, and one H+0.88+ atom. The C–C bond length is 1.61 Å. The C–H bond length is 1.09 Å. In the second C4- site, C4- is bonded in a 1-coordinate geometry to one Fe2+, three B+0.33+, one C4-, and one H+0.88+ atom. The C–H bond length is 1.09 Å. There are six inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

An automated cluster surface scanning method for exploring reaction paths on metal-cluster surfaces

Metal-cluster surfaces present a wide variety of unique coordination environments. This complexity makes it difficult to manually probe the surface reactivity of such clusters. Here, we present a simple and automated method to systematically discover reaction pathways on cluster surfaces, based on the automated cluster surface scanning (ACSS) technique for mapping out potential energy surfaces. We showcase our method on 55-atom icosahedral Cu and Ag clusters, where we determine the activation energies of four elementary steps common in heterogeneous catalysis – hydrogen recombination (H* + H* → H 2 * + *), oxygen recombination (O* + O* → O 2 * + *), water formation (OH* + H* → H 2 O* + *), and CO oxidation (CO* + O* → CO 2 * + *) – with density functional theory calculations (DFT-PBE + D3). We show that the ACSS method requires significantly less human effort than the established manually performed climbing-image nudged elastic band (MP + CI-NEB) technique and locates transition states with comparable accuracy (root-mean-squared error of 0.10 eV) and similar computational cost. Rigorous sampling of the potential energy surface with the ACSS method allows one to locate all lowest-energy reaction pathways obtained via the MP+CI-NEB approach, as well as alternative pathways that one may have missed with the MP+CI-NEB approach due to the many possible pathways available on these clusters. The accuracy and efficiency afforded by the ACSS method could enable high-throughput exploration of the diverse reactivity of metal clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As24S25 by Materials Project

AsAs15S17(SAs)8 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one arsenic molecule; three SAs clusters; and one As15S17 ribbon oriented in the (1, 0, 0) direction. In one of the SAs clusters, there are two inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the second As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. In one of the SAs clusters, there are three inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the second As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.37 Å) As–S bond lengths. In the third As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.32 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one As+2.08+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two As+2.08+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two As+2.08+ atoms. In one of the SAs clusters, there are three inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) As–S bond lengths. In the second As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the third As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+2.08+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. In the As15S17 ribbon, there are fifteen inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.43 Å) As–S bond lengths. In the second As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.25 Å. In the third As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.32 Å. In the fourth As+2.08+ site, As+2.08+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.07–3.00 Å. In the fifth As+2.08+ site, As+2.08+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.33 Å) As–S bond lengths. In the sixth As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.29 Å. In the seventh As+2.08+ site, As+2.08+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.71 Å) As–S bond lengths. In the eighth As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) As–S bond lengths. In the ninth As+2.08+ site, As+2.08+ is bonded in a distorted water-like geometry to two S2- atoms. There are one shorter (2.30 Å) and one longer (2.38 Å) As–S bond lengths. In the tenth As+2.08+ site, As+2.08+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.81 Å. In the eleventh As+2.08+ site, As+2.08+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) As–S bond lengths. In the twelfth As+2.08+ site, As+2.08+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.18 Å) and one longer (2.54 Å) As–S bond lengths. In the thirteenth As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the fourteenth As+2.08+ site, As+2.08+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.38 Å) As–S bond lengths. In the fifteenth As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.18 Å) and one longer (2.29 Å) As–S bond lengths. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in an L-shaped geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two As+2.08+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.10 Å. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.08+ atoms. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to two As+2.08+ atoms. In the seventh S2- site, S2- is bonded in an L-shaped geometry to two As+2.08+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two As+2.08+ and one S2- atom. The S–S bond length is 2.07 Å. In the ninth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As+2.08+ and one S2- atom. In the tenth S2- site, S2- is bonded in a single-bond geometry to one As+2.08+ atom. In the eleventh S2- site, S2- is bonded in a bent 120 degrees geometry to two As+2.08+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.08+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three As+2.08+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.08+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two As+2.08+ and one S2- atom. In the seventeenth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As+2.08+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Measurement of G-phase volume fraction and number density in duplex stainless steels using transmission electron microscopy

Duplex stainless steels (DSS) have a high toughness and strength due the presence of both austenitic and ferritic phases. These alloys have had limited use in power production applications due to thermal embrittlement caused by spinodal decomposition and development of G-phase precipitates in the ferrite. Lean grade DSS alloys (e.g., 2101, 2003) may offer improved thermal stability due to the reduction of Cr- and Ni-equivalent elements when compared to standard grade compositions (e.g., 2205, 2209). The abundance of the G-phase was measured in five duplex stainless steels, three wrought alloys (2101, 2003, 2205) and their matching filler metals (2101-w, 2209-w), after aging at 427 °C for 1000 h and 10,000 h. The G-phase volume fraction, number density, size, and precipitate spacing were found using quantitative analysis of transmission electron microscopy dark field images and the composition of G-phase precipitates on other clusters were characterized with atom probe tomography (APT). In the welded alloys, the G-phase was found to develop rapidly, relative to the wrought material. A positive correlation was found between the nickel equivalent composition of the alloy and the G-phase volume fraction. The alloys 2205, 2209, and 2101-w, which are higher in Cr and Ni, all showed significant G-phase precipitation, further strengthening the hypothesis that lean grade DSS alloys are more thermally stable against precipitation in the ferrite. Electron diffraction showed a secondary phase present in the 2101 wrought alloy at 10,000 h, but it was not crystallographically consistent with the G-phase; APT showed the presence of nanoclusters rich in both nickel and copper for this alloy. In conclusion, no secondary phases or clusters were found in 2003 after 10,000 h of aging, so it may be a candidate alloy for applications that require long-life times at high operating temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAu(BrN)6 by Materials Project

AuBr4Co(NBr)2(N2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitrogen molecules, two AuBr4 clusters, and two Co(NBr)2 clusters. In each AuBr4 cluster, Au5+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.48 Å) and two longer (2.52 Å) Au–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Au5+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Au5+ atom. In each Co(NBr)2 cluster, Co3+ is bonded in a linear geometry to two equivalent N+0.33- atoms. Both Co–N bond lengths are 1.66 Å. N+0.33- is bonded in a distorted single-bond geometry to one Co3+ and one Br1- atom. The N–Br bond length is 1.77 Å. Br1- is bonded in a distorted single-bond geometry to one N+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

In Situ Studies of Copper-Zirconia-Zinc Oxide Model Catalysts for CO 2 Hydrogenation

A combination of in situ X-ray photoelectron spectroscopy (XPS) and infrared reflection absorption spectroscopy (IRAS) was used to investigate the formation of surface intermediates from CO 2 hydrogenation on copper-zirconia-zinc oxide model catalysts under reaction conditions. Copper clusters with different numbers of atoms (n = 1, 4, 13) were deposited onto bare and ZrO 2 -modified ZnO powder supports to systematically examine the effects of Cu cluster size and the synergy between metal and metal-oxide components. Under low pressure CO 2 hydrogenation conditions (CO 2 :H 2 = 1:9, 0.4 mbar, 300–600 K), XPS and IRAS identify the most prominent intermediates as carbonate (CO 3 *), formate (HCOO*) and methoxy (CH 3 O*), which is the final surface-bound intermediate leading to methanol. The temperature profiles are consistent with a mechanism in which CO 2 is adsorbed as carbonate species (HCO 3 *, CO 3 *) followed by hydrogenation reactions to formate (HCOO*) and methoxy (CH 3 O*), but the relative yields strongly depend on surface composition. Specifically, the presence of ZrO 2 promotes CO 2 adsorption and activation and improves the thermal stability of the Cu clusters against loss of surface area. Moreover, the ternary Cu 4 /ZrO 2 /ZnO surface is significantly more active than Cu 4 /ZnO and ZrO 2 /ZnO surfaces for the formation of methoxy (CH 3 O*), indicating that Cu–ZrO 2 interfaces promote the formation of key intermediates leading to methanol. Finally, the yields of intermediates are similar for all Cu cluster sizes (Cu 1 , Cu 4 and Cu 13 ), indicating that the primary role of Cu is to provide H atoms via H 2 dissociation and spillover. In conclusion, these molecular-level insights provide a fundamental understanding of the enhanced efficiency of ternary Cu–ZrO 2 –ZnO catalysts and establish design principles for developing improved catalysts for CO 2 conversion.

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

Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project

MgH4S2(NO3)2(CF2)2(CH4O3F4)2(H2O)2(SO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four sulfur monoxide molecules, four water molecules, four CH4O3F4 clusters, and two MgH4S2(NO3)2 clusters. In each CH4O3F4 cluster, C4+ is bonded in a tetrahedral geometry to one H1+ and three F1- atoms. The C–H bond length is 1.10 Å. There is two shorter (1.36 Å) and one longer (1.37 Å) C–F bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.35 Å. The H–F bond length is 1.04 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The O–O bond length is 1.23 Å. The O–F bond length is 2.98 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one O2- and one F1- atom. The O–F bond length is 2.80 Å. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and one O2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ and one O2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In each MgH4S2(NO3)2 cluster, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.19 Å) Mg–O bond lengths. N5+ is bonded in a bent 120 degrees geometry to one H1+ and one S atom. The N–H bond length is 1.05 Å. The N–S bond length is 1.55 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S atom. The H–S bond length is 1.38 Å. S is bonded in a trigonal non-coplanar geometry to one N5+, one H1+, and one O2- atom. The S–O bond length is 1.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one S atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one O2- atom. The O–O bond length is 1.26 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH6N by Materials Project

NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four NH3BH3 clusters. In two of the NH3BH3 clusters, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.61 Å. There is two shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six 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 B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In two of the NH3BH3 clusters, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.62 Å. All B–H bond lengths are 1.22 Å. N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six 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 B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSn3H27C9NCl by Materials Project

CuSn3C9NH27Cl crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of eight CuSn3C9NH27Cl clusters. In four of the CuSn3C9NH27Cl clusters, Cu1+ is bonded in a linear geometry to one N3- and one Cl1- atom. The Cu–N bond length is 1.88 Å. The Cu–Cl bond length is 2.11 Å. Sn4+ is bonded to three C4- and one N3- atom to form corner-sharing SnC3N tetrahedra. There are one shorter (2.16 Å) and two longer (2.17 Å) Sn–C bond lengths. The Sn–N bond length is 2.17 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one Cu1+ and three equivalent Sn4+ atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In four of the CuSn3C9NH27Cl clusters, Cu1+ is bonded in a linear geometry to one N3- and one Cl1- atom. The Cu–N bond length is 1.88 Å. The Cu–Cl bond length is 2.11 Å. Sn4+ is bonded to three C4- and one N3- atom to form corner-sharing SnC3N tetrahedra. There are one shorter (2.16 Å) and two longer (2.17 Å) Sn–C bond lengths. The Sn–N bond length is 2.18 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one Cu1+ and three equivalent Sn4+ atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. Cl1- is bonded in a single-bond geometry to one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Stability and mobility of tungsten clusters on tungsten (110) surface: Ab initio and atomistic simulations

Quantifying the surface transport properties of tungsten (W) is of prime importance to understand the formation of nano-fuzz in fusion plasma-facing conditions. The stability and mobility of W adatom clusters (W n , n = 2-9) on the W(110) surface has been investigated by computer simulations, including ab initio calculations using density functional theory (DFT) and molecular statics (MS) simulations with multiple W interatomic potentials. The DFT results demonstrate that the sequential binding energy generally increases with number of W adatoms, except for the 5 th and 7 th W adatoms. The most common elemental migration steps of W n (n>2) clusters are observed to consist of monomer and dimer hops, while larger W n clusters can also diffuse by dissociation and recombination of smaller clusters. The threshold migration energy of W 9 is the highest, then followed by W 8 , W 4 , and W 6 , while W 3 , W 5 , and W 7 have similar migration energies. Compared to DFT, each interatomic potential evaluated overestimates the binding energies of W n clusters. Additionally, the embedded-atom potential developed by Juslin and Wirth adequately predicts the threshold migration energy of W n (n>2) clusters, although it predicts different underlying migration mechanisms. The results show that interaction mechanism between W adatoms controls the stability and mobility of W n clusters on the W(110) surface.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Theoretical study of the structures and electron affinities of the dimers and trimers of the group IB metals (Cu, Ag, and Au)

The molecular structure of both the neutral and negatively charged diatomic and triatomic systems containing the Cu, Ag, and Au metals are determined from ab initio calculations. For the neutral triatomic systems, the lowest energy structure is found to be triangular. The relative stability of the 2A1 and 2B2 structures can be predicted simply by knowing the constituent diatomic bond distances and atomic electron affinities (EAs). The lowest energy structure is linear for all of the negative ions. For anionic clusters containing Au, the Au atom(s) preferentially occupy the terminal position(s). The EAs of the heteronuclear systems can be predicted relatively accurately from a weighted average of the corresponding homonuclear systems. Although the theoretical EAs are systematically too small, accurate predictions for the EAs of the triatomics are obtained by uniformly scaling the ab initio results using the accurate experimental EA values available for the atoms and homonuclear diatomics.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2020

Materials Data on Mn2InC10IO10 by Materials Project

(Mn(CO)5)2InI crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one InI cluster and four Mn(CO)5 clusters. In the InI cluster, In1+ is bonded in an L-shaped geometry to two equivalent I1- atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) In–I bond lengths. I1- is bonded in a 2-coordinate geometry to two equivalent In1+ atoms. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There is one shorter (1.82 Å) and four longer (1.86 Å) Mn–C bond length. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.87 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗