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DOE OSTI2020

Materials Data on NbAg2(PS4)2 by Materials Project

NbAg2(PS4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb4+ is bonded to eight S2- atoms to form distorted face-sharing NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.72 Å. There are two 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 2.64–3.13 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 2.52–3.22 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the second P5+ site, P5+ 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 ten inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Nb4+ and one P5+ atom. In the second S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SAg3P tetrahedra. In the third S2- site, S2- is bonded in an L-shaped geometry to one Nb4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one S2- atom. The S–S bond length is 2.02 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Nb4+, one Ag1+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb4+, one Ag1+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one S2- atom. The S–S bond length is 2.02 Å. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one S2- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nb2AgPS10 by Materials Project

AgNb2PS10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two AgNb2PS10 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.68 Å. Ag1+ is bonded in a 6-coordinate geometry to six S+1.60- atoms. There are a spread of Ag–S bond distances ranging from 2.59–3.45 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fifth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the sixth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one P5+ atom. In the seventh S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the eighth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom.

36 MATERIALS SCIENCE↗