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DOE OSTI2020

Materials Data on Ag3SI by Materials Project

Ag3SI crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Ag–S bond lengths. There are one shorter (3.02 Å) and one longer (3.24 Å) Ag–I bond lengths. S2- is bonded in a 6-coordinate geometry to six equivalent Ag1+ atoms. I1- is bonded in a 3-coordinate geometry to six equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3SI by Materials Project

Ag3SI is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted linear geometry to two equivalent S2- and four equivalent I1- atoms. Both Ag–S bond lengths are 2.50 Å. All Ag–I bond lengths are 3.54 Å. S2- is bonded to six equivalent Ag1+ atoms to form SAg6 octahedra that share corners with six equivalent SAg6 octahedra and faces with eight equivalent IAg12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded to twelve equivalent Ag1+ atoms to form IAg12 cuboctahedra that share corners with twelve equivalent IAg12 cuboctahedra, faces with six equivalent IAg12 cuboctahedra, and faces with eight equivalent SAg6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3SI by Materials Project

Ag3SI is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- and four equivalent I1- atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) Ag–S bond lengths. There are a spread of Ag–I bond distances ranging from 3.28–3.63 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Ag–S bond lengths are 2.61 Å. There are one shorter (2.98 Å) and one longer (3.13 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent S2- and three equivalent I1- atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Ag–S bond lengths. There are a spread of Ag–I bond distances ranging from 2.98–3.64 Å. S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. I1- is bonded in a 9-coordinate geometry to nine Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3SI by Materials Project

Ag3SI crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.52 Å) and one longer (2.61 Å) Ag–S bond lengths. Both Ag–I bond lengths are 3.12 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Ag–S bond lengths are 2.55 Å. There are one shorter (3.01 Å) and one longer (3.21 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Ag–S bond lengths. Both Ag–I bond lengths are 3.15 Å. S2- is bonded to six Ag1+ atoms to form distorted corner-sharing SAg6 pentagonal pyramids. I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3SI by Materials Project

Ag3SI crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Ag–S bond lengths. There are one shorter (3.03 Å) and one longer (3.09 Å) Ag–I bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Ag–S bond lengths. There are one shorter (3.09 Å) and one longer (3.26 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Ag–S bond lengths. There are one shorter (3.07 Å) and one longer (3.19 Å) Ag–I bond lengths. S2- is bonded to six Ag1+ atoms to form distorted corner-sharing SAg6 pentagonal pyramids. I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag7(SI)2 by Materials Project

Ag7(SI)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Ag and three equivalent I atoms to form distorted AgAg3I3 octahedra that share corners with three equivalent IAg4 trigonal pyramids and edges with six equivalent AgAg3I3 octahedra. There are a spread of Ag–Ag bond distances ranging from 2.88–3.06 Å. There are a spread of Ag–I bond distances ranging from 2.95–3.17 Å. In the second Ag site, Ag is bonded in a distorted linear geometry to one S and one I atom. The Ag–S bond length is 2.41 Å. The Ag–I bond length is 2.68 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to one S and three equivalent I atoms. The Ag–S bond length is 2.53 Å. There are a spread of Ag–I bond distances ranging from 2.82–3.10 Å. In the fourth Ag site, Ag is bonded in a distorted single-bond geometry to three equivalent Ag and one I atom. The Ag–I bond length is 2.81 Å. In the fifth Ag site, Ag is bonded in a linear geometry to two S atoms. There are one shorter (2.42 Å) and one longer (2.47 Å) Ag–S bond lengths. In the sixth Ag site, Ag is bonded in a bent 150 degrees geometry to two equivalent S atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Ag–S bond lengths. In the seventh Ag site, Ag is bonded in a 3-coordinate geometry to three equivalent S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.67 Å. There are two inequivalent S sites. In the first S site, S is bonded in a distorted see-saw-like geometry to four Ag atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to five Ag atoms. There are two inequivalent I sites. In the first I site, I is bonded to four Ag atoms to form distorted IAg4 trigonal pyramids that share corners with three equivalent AgAg3I3 octahedra and corners with six equivalent IAg4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 58–63°. In the second I site, I is bonded in a rectangular see-saw-like geometry to four Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3SI by Materials Project

Ag3SI crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ag3SI sheet oriented in the (0, 0, 1) direction. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+, two equivalent S2-, and two equivalent I1- atoms. There are a spread of Ag–Ag bond distances ranging from 2.83–2.97 Å. There are one shorter (2.56 Å) and one longer (2.67 Å) Ag–S bond lengths. There are one shorter (3.05 Å) and one longer (3.81 Å) Ag–I bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to two equivalent Ag1+, one S2-, and two equivalent I1- atoms. The Ag–S bond length is 2.66 Å. There are one shorter (2.78 Å) and one longer (2.81 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded to two equivalent S2- and two equivalent I1- atoms to form distorted corner-sharing AgS2I2 tetrahedra. There are one shorter (2.70 Å) and one longer (2.74 Å) Ag–S bond lengths. There are one shorter (2.86 Å) and one longer (2.87 Å) Ag–I bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.74 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.60 Å) and one longer (2.69 Å) Ag–S bond lengths. There are one shorter (2.98 Å) and one longer (3.03 Å) Ag–I bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and three S2- atoms. There are two shorter (2.58 Å) and one longer (2.66 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag9(SI)4 by Materials Project

Ag9(SI)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent I1- atoms. All Ag–S bond lengths are 2.64 Å. There are one shorter (3.06 Å) and two longer (3.39 Å) Ag–I bond lengths. In the second Ag+1.33+ site, Ag+1.33+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ag–I bond distances ranging from 2.95–3.15 Å. In the third Ag+1.33+ site, Ag+1.33+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.97 Å) and four longer (3.06 Å) Ag–I bond lengths. In the fourth Ag+1.33+ site, Ag+1.33+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ag–I bond distances ranging from 2.95–3.13 Å. In the fifth Ag+1.33+ site, Ag+1.33+ is bonded to three equivalent S2- and three equivalent I1- atoms to form a mixture of distorted corner and edge-sharing AgS3I3 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are two shorter (2.64 Å) and one longer (2.65 Å) Ag–S bond lengths. There are one shorter (3.06 Å) and two longer (3.34 Å) Ag–I bond lengths. In the sixth Ag+1.33+ site, Ag+1.33+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.05 Å. In the seventh Ag+1.33+ site, Ag+1.33+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.48 Å) and one longer (2.75 Å) Ag–S bond lengths. In the eighth Ag+1.33+ site, Ag+1.33+ is bonded in a distorted bent 120 degrees geometry to three equivalent S2- atoms. There are two shorter (2.45 Å) and one longer (3.44 Å) Ag–S bond lengths. In the ninth Ag+1.33+ site, Ag+1.33+ is bonded to six S2- atoms to form distorted edge-sharing AgS6 octahedra. There are a spread of Ag–S bond distances ranging from 2.53–3.03 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ag+1.33+ atoms to form distorted SAg6 octahedra that share corners with three equivalent IAg6 octahedra, edges with three equivalent IAg6 octahedra, and edges with six equivalent SAg6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. In the second S2- site, S2- is bonded to six Ag+1.33+ atoms to form distorted SAg6 octahedra that share corners with three equivalent IAg6 octahedra, edges with three equivalent IAg6 octahedra, and edges with six equivalent SAg6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. In the third S2- site, S2- is bonded in a 3-coordinate geometry to five Ag+1.33+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to seven Ag+1.33+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to six Ag+1.33+ atoms to form IAg6 octahedra that share corners with three equivalent SAg6 octahedra, corners with three equivalent IAg6 octahedra, edges with three equivalent SAg6 octahedra, and edges with nine IAg6 octahedra. The corner-sharing octahedra tilt angles range from 3–22°. In the second I1- site, I1- is bonded to six Ag+1.33+ atoms to form a mixture of corner and edge-sharing IAg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third I1- site, I1- is bonded to six Ag+1.33+ atoms to form a mixture of corner and edge-sharing IAg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth I1- site, I1- is bonded to six Ag+1.33+ atoms to form IAg6 octahedra that share corners with three equivalent SAg6 octahedra, corners with three equivalent IAg6 octahedra, edges with three equivalent SAg6 octahedra, and edges with nine IAg6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3SI by Materials Project

Ag3SI is (Cubic) Perovskite structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ag1+ is bonded in a 3-coordinate geometry to two equivalent S2- and three equivalent I1- atoms. Both Ag–S bond lengths are 2.56 Å. There are one shorter (3.01 Å) and two longer (3.55 Å) Ag–I bond lengths. S2- is bonded to six equivalent Ag1+ atoms to form distorted corner-sharing SAg6 octahedra. The corner-sharing octahedral tilt angles are 25°. I1- is bonded in a 3-coordinate geometry to nine equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag4SI by Materials Project

Ag4SI crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 7-coordinate geometry to three Ag, one S, and three equivalent I atoms. There are one shorter (2.87 Å) and two longer (2.99 Å) Ag–Ag bond lengths. The Ag–S bond length is 2.70 Å. There are one shorter (3.03 Å) and two longer (3.24 Å) Ag–I bond lengths. In the second Ag site, Ag is bonded in a linear geometry to two equivalent Ag and two equivalent S atoms. Both Ag–S bond lengths are 2.48 Å. S is bonded in a 6-coordinate geometry to six Ag atoms. I is bonded in a 6-coordinate geometry to six equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag12SI by Materials Project

(Ag)12SI is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one hydriodic acid molecule, one hydrogen sulfide molecule, and three Ag clusters. In each Ag cluster, Ag is bonded in an L-shaped geometry to two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗