Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ag(NO)3”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag5SbS4 by Materials Project

Ag5SbS4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.68 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–3.20 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.48 Å) and two longer (2.56 Å) Ag–S bond lengths. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.52 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3AsS3 by Materials Project

Ag3AsS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.48 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.19 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.09 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.34 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one As3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ag1+ and one As3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag6SbAsS6 by Materials Project

Ag6SbAsS6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.86 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–2.95 Å. Sb3+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.50 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Ge2O5 by Materials Project

Ag2Ge2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.85 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.86 Å. In the third Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.92 Å. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Ag–O bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.72 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.61 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra, a cornercorner with one GeO5 trigonal bipyramid, and an edgeedge with one GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.87–1.98 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.77 Å) and three longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one GeO4 tetrahedra, edges with three GeO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.88–2.03 Å. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO4 tetrahedra, edges with two equivalent GeO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.87–2.01 Å. In the fifth Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share a cornercorner with one GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and edges with two GeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ge–O bond distances ranging from 1.77–2.34 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ag1+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+ and three Ge4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3TeIO4 by Materials Project

Ag3TeO4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- and two I1- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Ag–O bond lengths. There are one shorter (2.91 Å) and one longer (2.92 Å) Ag–I bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one O2- and three I1- atoms. The Ag–O bond length is 2.31 Å. There are a spread of Ag–I bond distances ranging from 2.87–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.36–2.49 Å. The Ag–I bond length is 3.16 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to five O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.37–2.90 Å. The Ag–I bond length is 2.88 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to five O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.32–2.91 Å. The Ag–I bond length is 2.83 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- and two equivalent I1- atoms. There are one shorter (2.31 Å) and one longer (2.37 Å) Ag–O bond lengths. There are one shorter (2.86 Å) and one longer (3.04 Å) Ag–I bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.37–2.50 Å. The Ag–I bond length is 3.18 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one O2- and three I1- atoms. The Ag–O bond length is 2.31 Å. There are a spread of Ag–I bond distances ranging from 2.87–3.15 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- and two equivalent I1- atoms. There are one shorter (2.30 Å) and one longer (2.49 Å) Ag–O bond lengths. There are one shorter (2.82 Å) and one longer (2.90 Å) Ag–I bond lengths. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ag1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Te6+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Te6+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te6+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te6+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te6+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag7(PbO3)3 by Materials Project

Ag7(PbO3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ag+1.14+ sites. In the first Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the second Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the third Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the fourth Ag+1.14+ site, Ag+1.14+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Ag–O bond lengths. In the fifth Ag+1.14+ site, Ag+1.14+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Ag–O bond lengths. In the sixth Ag+1.14+ site, Ag+1.14+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.27 Å) and two longer (2.35 Å) Ag–O bond lengths. There are two inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.29 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.26–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two Ag+1.14+ and two equivalent Pb+3.33+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag+1.14+ and two equivalent Pb+3.33+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to two Ag+1.14+ and two equivalent Pb+3.33+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.14+ and two equivalent Pb+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAg3Te2 by Materials Project

KAg3Te2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to seven Te2- atoms to form a mixture of distorted edge and face-sharing KTe7 pentagonal bipyramids. There are four shorter (3.65 Å) and three longer (3.85 Å) K–Te bond lengths. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three Te2- atoms. The Ag–Ag bond length is 2.87 Å. There are one shorter (2.77 Å) and two longer (2.98 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to five Ag1+ and four Te2- atoms. There are two shorter (2.98 Å) and two longer (3.15 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.81–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent Ag1+ and three Te2- atoms. There are two shorter (2.82 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three equivalent K1+ and six Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2Ag6O7 by Materials Project

Ag6Si2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 tetrahedra that share a cornercorner with one AgO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one AgO4 trigonal pyramid, and an edgeedge with one AgO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.33–2.57 Å. In the second Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share a cornercorner with one AgO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one AgO4 trigonal pyramid. There are a spread of Ag–O bond distances ranging from 2.27–2.51 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.22 Å) and one longer (2.28 Å) Ag–O bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.49 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AgO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with two equivalent AgO4 trigonal pyramids. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AgO4 tetrahedra and corners with four equivalent AgO4 trigonal pyramids. There is three shorter (1.66 Å) and one longer (1.68 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four equivalent AgO4 tetrahedra, and corners with two equivalent AgO4 trigonal pyramids. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ag1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to three Ag1+ and one Si4+ atom to form distorted corner-sharing OSiAg3 tetrahedra. In the fifth O2- site, O2- is bonded to three Ag1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OSiAg3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ag1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3N5O6 by Materials Project

Ag3N5O6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to one N+1.80+ and four O2- atoms. The Ag–N bond length is 2.29 Å. There are two shorter (2.66 Å) and two longer (2.71 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.66 Å. There are four inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a linear geometry to two N+1.80+ atoms. Both N–N bond lengths are 1.19 Å. In the second N+1.80+ site, N+1.80+ 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+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to one Ag1+ and one N+1.80+ atom. In the fourth N+1.80+ site, N+1.80+ is bonded in a distorted single-bond geometry to one N+1.80+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one N+1.80+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one N+1.80+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+1.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ag4Se3 by Materials Project

K2Ag4Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of K–Se bond distances ranging from 3.45–3.51 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of K–Se bond distances ranging from 3.33–3.49 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.68 Å) and one longer (2.74 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.65–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Ag–Se bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.60 Å) and one longer (2.77 Å) Ag–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to five K1+ and three Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three K1+ and six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-throughput dataset of impurity adsorption on common catalysts in biomass upgrading applications

Abstract An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been generated. This work aims to inform catalyst and process development for the conversion of biomass-derived feedstocks to fuels and chemicals. A high-throughput workflow was developed to execute density functional theory calculations for a diverse set of atomic (Al, B, Ca, Cl, Fe, K, Mg, Mn, N, Na, P, S, Si, Zn) and molecular (COS, H 2 S, HCl, HCN, K 2 O, KCl, NH 3 ) species on 35 unique surfaces for transition-metal (Ag, Au, Co, Cu, Fe, Ir, Ni, Pd, Pt, Re, Rh, Ru) and metal-oxide (Al 2 O 3 , MgO, anatase-TiO 2 , rutile-TiO 2 , ZnO, ZrO 2 ) catalysts and supports. Approximately 3,000 unique adsorption geometries and corresponding adsorption energies were obtained.

09 BIOMASS FUELS↗
DOE OSTI2020

Materials Data on Ag7(PbO3)3 by Materials Project

Ag7(PbO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Ag+1.14+ sites. In the first Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the second Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the third Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the fourth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fifth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the sixth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Ag–O bond lengths are 2.33 Å. In the seventh Ag+1.14+ site, Ag+1.14+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.36 Å) Ag–O bond lengths. In the eighth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the ninth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the tenth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the eleventh Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Ag–O bond lengths are 2.32 Å. In the twelfth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.32 Å. In the thirteenth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.33 Å. In the fourteenth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the fifteenth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.35 Å) Ag–O bond lengths. There are six inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are five shorter (2.27 Å) and one longer (2.28 Å) Pb–O bond lengths. In the second Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the fourth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are one shorter (2.26 Å) and five longer (2.27 Å) Pb–O bond lengths. In the fifth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the sixth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.29 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.14+ and two Pb+3.33+ atoms. In the sixth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.14+ and two Pb+3.33+ atoms. In the eighth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the ninth O2- site, O2- is bonded to two Ag+1.14+ and two equivalent Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the tenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Ag+1.14+ and two equivalent Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAg2BiS3 by Materials Project

CsBiAg2S3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to two equivalent Ag1+ and seven S2- atoms. There are one shorter (3.71 Å) and one longer (3.73 Å) Cs–Ag bond lengths. There are a spread of Cs–S bond distances ranging from 3.62–4.04 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent S2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.93 Å. Bi3+ is bonded to six S2- atoms to form edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.72–3.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Ag1+ atoms. In the second S2- site, S2- is bonded to one Cs1+, two equivalent Ag1+, and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SCsAg2Bi3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third S2- site, S2- is bonded to two equivalent Cs1+, one Ag1+, and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SCs2AgBi3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The Influence of Microstructure on TCR for Inkjet-Printed Resistive Temperature Detectors Fabricated Using AgNO 3 /Ethylene-Glycol-Based Inks

This study investigated the influence of microstructure on the performance of Ag inkjet-printed, resistive temperature detectors (RTDs) fabricated using particle-free inks based on a silver nitrate (AgNO 3 ) precursor and ethylene glycol as the ink solvent. Specifically, the temperature coefficient of resistance (TCR) and sensitivity for sensors printed using inks that use monoethylene glycol (mono-EG), diethylene glycol (di-EG), and triethylene glycol (tri-EG) and subjected to a low-pressure argon (Ar) plasma after printing were investigated. Scanning electron microscopy (SEM) confirmed previous findings that microstructure is strongly influenced by the ink solvent, with mono-EG inks producing dense structures, while di- and tri-EG inks produce porous structures, with tri-EG inks yielding the most porous structures. RTD testing revealed that sensors printed using mono-EG ink exhibited the highest TCR (1.7 × 10 -3 /°C), followed by di-EG ink (8.2 × 10 -4 /°C) and tri-EG ink (7.2 × 10 -4 /°C). These findings indicate that porosity exhibits a strong negative influence on TCR. Sensitivity was not strongly influenced by microstructure but rather by the resistance of RTD. The highest sensitivity (0.84 Ω/°C) was observed for an RTD printed using mono-EG ink but not under plasma exposure conditions that yield the highest TCR.

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

Materials Data on Na3Ag(TeS3)2 by Materials Project

Na3Ag(TeS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with four NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Na–S bond distances ranging from 2.91–2.97 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four NaS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with five NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Na–S bond distances ranging from 2.92–3.07 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four NaS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with five NaS6 octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Na–S bond distances ranging from 2.86–3.35 Å. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent AgS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Ag–S bond distances ranging from 2.63–3.46 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Te–S bond distances ranging from 2.37–3.40 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Te–S bond distances ranging from 2.38–3.40 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and two Te4+ atoms to form distorted SNa4Te2 square pyramids that share corners with two equivalent SNa4AgTe octahedra, corners with two equivalent SNa4Te2 square pyramids, and edges with five SNa4AgTe octahedra. The corner-sharing octahedra tilt angles range from 11–18°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Na1+, two equivalent Ag1+, and two Te4+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ag1+, and one Te4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one Ag1+, and one Te4+ atom. In the fifth S2- site, S2- is bonded to four Na1+, one Ag1+, and one Te4+ atom to form distorted SNa4AgTe octahedra that share corners with four SNa4AgTe octahedra, edges with two equivalent SNa4AgTe octahedra, and edges with three equivalent SNa4Te2 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the sixth S2- site, S2- is bonded to four Na1+, one Ag1+, and one Te4+ atom to form SNa4AgTe octahedra that share corners with four SNa4AgTe octahedra, corners with two equivalent SNa4Te2 square pyramids, edges with two equivalent SNa4AgTe octahedra, and edges with two equivalent SNa4Te2 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Computational study of the adsorption of bimetallic clusters on alumina substrate

We performed computational investigation of the adsorption of bimetallic Pd 3 M 2 (where M changes from Ag, Au, Co, Cu, Mn, Ni, Pt, and Ru) cluster on the hydroxylated alumina surface. Previously, it was shown that small silver cluster can control the rate of discharge at the cathode of lithium-oxygen battery. The gap near the fermi energy was shown to control the oxygen reduction, an important reaction for LiO 2 formation. Controlling the gap would ultimately control the rate of LiO 2 formation. One can vary the size of the cluster to vary the gap, however, this "knob" provides limited variance in the gap. Alloying, in combination with size variation offer a much wider control of the gap, hence the LiO 2 formation. Using Density Functional Theory (DFT), we determined the most stable geometry of the bimetallic clusters Pd 3 M 2 and calculated the binding energies of these clusters on the alumina substrate which ranges from 0.2 eV to 0.25 eV depending upon the composition of the alloy-cluster, its orientation and the adsorption site. We also find that Pd atoms bind strongly with the substrate oxygen atoms with an average short bond-length of about 2.2 angstrom. We explored how the gap at the Fermi level of the system varies as a function of elemental composition and the calculated gap ranges from 0 meV to 90 meV. Charges distribution using Bader analysis was also performed to probe how charges are transferred between the cluster and the substrate. These preliminary results will open the door for more systematic studies of alloy clusters of different size and stoichiometry for Li-O 2 battery cathode design.

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

Materials Data on Ag2PS3 by Materials Project

Ag2PS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.57–2.74 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.86 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.76 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.70 Å. In the fifth Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.53–2.65 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.72 Å. There are three inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.06 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.06 Å. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one P4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one P4+ atom. In the third S2- site, S2- is bonded to three Ag1+ and one P4+ atom to form distorted corner-sharing SAg3P tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ag1+ and one P4+ atom. In the fifth S2- site, S2- is bonded to three Ag1+ and one P4+ atom to form distorted corner-sharing SAg3P trigonal pyramids. In the sixth S2- site, S2- is bonded to three Ag1+ and one P4+ atom to form distorted corner-sharing SAg3P tetrahedra. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one P4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one P4+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAg(CN)2 by Materials Project

AgTl(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.09 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two C2+ and one N3- atom. Both Ag–C bond lengths are 2.08 Å. The Ag–N bond length is 3.10 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.08 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.91–3.50 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Tl–N bond distances ranging from 2.82–3.08 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Ag1+, two Tl1+, and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom.

36 MATERIALS SCIENCE↗