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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag3PS4 by Materials Project

Ag3PS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent PS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.61 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent PS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. There are one shorter (2.57 Å) and three longer (2.61 Å) Ag–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with twelve AgS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.06–2.09 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form corner-sharing SAg3P tetrahedra. In the second S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form corner-sharing SAg3P tetrahedra. In the third S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SAg3P trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag4P2S7 by Materials Project

Ag4P2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first 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 2.56–2.96 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 2.55–2.73 Å. P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one P5+ atom. In the second S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SAg3P trigonal pyramids. In the third S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SAg3P tetrahedra. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPS3 by Materials Project

AgPS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with four equivalent PS4 tetrahedra and edges with two equivalent AgS4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Ag–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2PS3 by Materials Project

Ag2PS3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.22 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.18 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–3.40 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.66–3.15 Å. There are two inequivalent P4+ sites. In the first 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 2.04–2.07 Å. 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 2.02–2.08 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four 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 in a 4-coordinate geometry to three Ag1+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one P4+ atom.

36 MATERIALS SCIENCE↗