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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3CuP2S7 by Materials Project

K3CuP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.72 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.53 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.61 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.16 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.18 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, one Cu1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two K1+ and two P5+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu1+, and one P5+ atom. In the sixth S2- site, S2- is bonded to four K1+ and one P5+ atom to form distorted corner-sharing SK4P trigonal bipyramids. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, one Cu1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(PS3)3 by Materials Project

K2Cu(PS3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.41–3.96 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.81 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four PS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with two PS4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.14 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one CuS4 tetrahedra and corners with two PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.99–2.15 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one CuS4 tetrahedra and corners with two PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.97–2.15 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two P5+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to three K1+, one Cu1+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Cu1+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two P5+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗