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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 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 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↗