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Title: Materials Data on K2Ho4Cu4S9 by Materials Project

Abstract

K2Ho4Cu4S9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 3.16–3.81 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 3.16–3.76 Å. There are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Ho–S bond distances ranging from 2.65–2.80 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four HoS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ho–S bond distances ranging from 2.67–2.80more » Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Ho–S bond distances ranging from 2.64–2.83 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four HoS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ho–S bond distances ranging from 2.67–2.79 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with four CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–S bond distances ranging from 2.34–2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent HoS6 octahedra, corners with four CuS4 tetrahedra, edges with three HoS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–S bond distances ranging from 2.30–2.58 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with four CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cu–S bond distances ranging from 2.34–2.43 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent HoS6 octahedra, corners with four CuS4 tetrahedra, edges with three HoS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of Cu–S bond distances ranging from 2.32–2.51 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Ho3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Ho3+, and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Ho3+, and three Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Ho3+, and three Cu1+ atoms. In the fifth S2- site, S2- is bonded to two equivalent K1+, three Ho3+, and one Cu1+ atom to form distorted SK2Ho3Cu octahedra that share corners with two equivalent SKHo3Cu2 octahedra and edges with four SK2Ho3Cu octahedra. The corner-sharing octahedra tilt angles range from 41–42°. In the sixth S2- site, S2- is bonded to one K1+, three Ho3+, and two equivalent Cu1+ atoms to form distorted SKHo3Cu2 octahedra that share corners with two equivalent SK2Ho3Cu octahedra and edges with four SKHo3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. In the seventh S2- site, S2- is bonded in a distorted square co-planar geometry to two K1+ and four Ho3+ atoms. In the eighth S2- site, S2- is bonded to two equivalent K1+, three Ho3+, and one Cu1+ atom to form distorted SK2Ho3Cu octahedra that share corners with two equivalent SKHo3Cu2 octahedra and edges with four SK2Ho3Cu octahedra. The corner-sharing octahedra tilt angles range from 40–41°. In the ninth S2- site, S2- is bonded to one K1+, three Ho3+, and two equivalent Cu1+ atoms to form distorted SKHo3Cu2 octahedra that share corners with two equivalent SK2Ho3Cu octahedra and edges with four SKHo3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 41–42°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-680679
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K2Ho4Cu4S9; Cu-Ho-K-S
OSTI Identifier:
1283703
DOI:
10.17188/1283703

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2Ho4Cu4S9 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1283703.
Persson, Kristin, & Project, Materials. Materials Data on K2Ho4Cu4S9 by Materials Project. United States. doi:10.17188/1283703.
Persson, Kristin, and Project, Materials. 2015. "Materials Data on K2Ho4Cu4S9 by Materials Project". United States. doi:10.17188/1283703. https://www.osti.gov/servlets/purl/1283703. Pub date:Mon Jan 05 00:00:00 EST 2015
@article{osti_1283703,
title = {Materials Data on K2Ho4Cu4S9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2Ho4Cu4S9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 3.16–3.81 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 3.16–3.76 Å. There are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Ho–S bond distances ranging from 2.65–2.80 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four HoS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ho–S bond distances ranging from 2.67–2.80 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Ho–S bond distances ranging from 2.64–2.83 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four HoS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ho–S bond distances ranging from 2.67–2.79 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with four CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–S bond distances ranging from 2.34–2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent HoS6 octahedra, corners with four CuS4 tetrahedra, edges with three HoS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–S bond distances ranging from 2.30–2.58 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with four CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cu–S bond distances ranging from 2.34–2.43 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent HoS6 octahedra, corners with four CuS4 tetrahedra, edges with three HoS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of Cu–S bond distances ranging from 2.32–2.51 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Ho3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Ho3+, and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Ho3+, and three Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Ho3+, and three Cu1+ atoms. In the fifth S2- site, S2- is bonded to two equivalent K1+, three Ho3+, and one Cu1+ atom to form distorted SK2Ho3Cu octahedra that share corners with two equivalent SKHo3Cu2 octahedra and edges with four SK2Ho3Cu octahedra. The corner-sharing octahedra tilt angles range from 41–42°. In the sixth S2- site, S2- is bonded to one K1+, three Ho3+, and two equivalent Cu1+ atoms to form distorted SKHo3Cu2 octahedra that share corners with two equivalent SK2Ho3Cu octahedra and edges with four SKHo3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. In the seventh S2- site, S2- is bonded in a distorted square co-planar geometry to two K1+ and four Ho3+ atoms. In the eighth S2- site, S2- is bonded to two equivalent K1+, three Ho3+, and one Cu1+ atom to form distorted SK2Ho3Cu octahedra that share corners with two equivalent SKHo3Cu2 octahedra and edges with four SK2Ho3Cu octahedra. The corner-sharing octahedra tilt angles range from 40–41°. In the ninth S2- site, S2- is bonded to one K1+, three Ho3+, and two equivalent Cu1+ atoms to form distorted SKHo3Cu2 octahedra that share corners with two equivalent SK2Ho3Cu octahedra and edges with four SKHo3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 41–42°.},
doi = {10.17188/1283703},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {1}
}

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