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Title: Materials Data on K3CuP2S7 by Materials Project

Abstract

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-more » 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.« less

Authors:
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1270327
Report Number(s):
mp-558415
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; K3CuP2S7; Cu-K-P-S

Citation Formats

The Materials Project. Materials Data on K3CuP2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270327.
The Materials Project. Materials Data on K3CuP2S7 by Materials Project. United States. https://doi.org/10.17188/1270327
The Materials Project. 2020. "Materials Data on K3CuP2S7 by Materials Project". United States. https://doi.org/10.17188/1270327. https://www.osti.gov/servlets/purl/1270327.
@article{osti_1270327,
title = {Materials Data on K3CuP2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1270327},
url = {https://www.osti.gov/biblio/1270327}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}