Title: Materials Data on K8Cu9S8(ClO18)2 by Materials Project

Abstract

K8Cu9S8(O18Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.86–3.31 Å. The K–Cl bond length is 3.18 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. The K–Cl bond length is 3.19 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.84–3.31 Å. The K–Cl bond length is 3.18 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.32 Å. The K–Cl bond length is 3.19 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.31more » Å. The K–Cl bond length is 3.19 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.86–3.30 Å. The K–Cl bond length is 3.18 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. The K–Cl bond length is 3.19 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.84–3.30 Å. The K–Cl bond length is 3.18 Å. There are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and two Cl1- atoms to form CuCl2O4 octahedra that share corners with four SO4 tetrahedra. All Cu–O bond lengths are 2.59 Å. Both Cu–Cl bond lengths are 2.19 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.35 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.37 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.36 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.35 Å. In the seventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.37 Å. In the eighth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the ninth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four K1+ and one Cu2+ atom to form distorted corner-sharing ClK4Cu square pyramids. In the second Cl1- site, Cl1- is bonded to four K1+ and one Cu2+ atom to form distorted corner-sharing ClK4Cu square pyramids.« less

Authors:

The Materials Project

Publication Date:

Fri Jun 05 00:00:00 EDT 2020

Other Number(s):

mp-1224553

DOE Contract Number:  

AC02-05CH11231; EDCBEE

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)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; K8Cu9S8(ClO18)2; Cl-Cu-K-O-S

OSTI Identifier:

1662429

DOI:

https://doi.org/10.17188/1662429