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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnAgPS4 by Materials Project

AgZnPS4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.65 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.40 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with four equivalent ZnS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.06–2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAg2(PS3)2 by Materials Project

Ag2Zn(PS3)2 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 to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with four equivalent ZnS6 octahedra and an edgeedge with one AgS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–78°. There are a spread of Ag–S bond distances ranging from 2.48–3.30 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with four equivalent ZnS6 octahedra and an edgeedge with one AgS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–77°. There are a spread of Ag–S bond distances ranging from 2.49–3.21 Å. Zn2+ is bonded to six S2- atoms to form distorted ZnS6 octahedra that share corners with eight AgS4 trigonal pyramids. There are a spread of Zn–S bond distances ranging from 2.47–2.82 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 two shorter (2.05 Å) and one 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. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ag1+, one Zn2+, and one P4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P4+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ag1+, one Zn2+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P4+ atom.

36 MATERIALS SCIENCE↗