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Results for “P-S-Zr”

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DOE OSTI2020

Materials Data on ZrP2S7 by Materials Project

ZrP2S7 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Zr–S bond distances ranging from 2.64–2.87 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 2.02–2.13 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Zr4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Zr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zr(PS3)2 by Materials Project

Zr(PS3)2 crystallizes in the tetragonal P4_2/m space group. The structure is one-dimensional and consists of one Zr(PS3)2 ribbon oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.62 Å) and four longer (2.89 Å) Zr–S bond lengths. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Zr2+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Zr2+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zr2P3S by Materials Project

Zr2P3S crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to eight P2- and one S2- atom. There are four shorter (2.70 Å) and four longer (2.77 Å) Zr–P bond lengths. The Zr–S bond length is 2.80 Å. In the second Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to five P2- and four equivalent S2- atoms. There are four shorter (2.76 Å) and one longer (2.80 Å) Zr–P bond lengths. All Zr–S bond lengths are 2.70 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to four Zr4+ and four equivalent P2- atoms. All P–P bond lengths are 2.55 Å. In the second P2- site, P2- is bonded to five Zr4+ atoms to form a mixture of distorted edge and corner-sharing PZr5 trigonal bipyramids. S2- is bonded in a 5-coordinate geometry to five Zr4+ atoms.

36 MATERIALS SCIENCE↗