Materials Data on K4Cu4Sn7 by Materials Project
K4Cu4Sn7 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are thirteen inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to one Cu and seven Sn atoms. The K–Cu bond length is 3.61 Å. There are a spread of K–Sn bond distances ranging from 3.65–3.87 Å. In the second K site, K is bonded in a 2-coordinate geometry to one Cu and seven Sn atoms. The K–Cu bond length is 3.60 Å. There are a spread of K–Sn bond distances ranging from 3.67–3.84 Å. In the third K site, K is bonded in a 2-coordinate geometry to one Cu and seven Sn atoms. The K–Cu bond length is 3.59 Å. There are a spread of K–Sn bond distances ranging from 3.68–3.85 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to one Cu and seven Sn atoms. The K–Cu bond length is 3.59 Å. There are a spread of K–Sn bond distances ranging from 3.68–3.84 Å. In the fifth K site, K is bonded in a 12-coordinate geometry to two equivalent Cu and ten Sn atoms. Both K–Cu bond lengths are 3.66 Å. There are a spread of K–Sn bond distances ranging from 3.79–4.00 Å. In the sixth K site, K is bonded in a 12-coordinate geometry to two equivalent Cu and ten Sn atoms. Both K–Cu bond lengths are 3.66 Å. There are a spread of K–Sn bond distances ranging from 3.78–4.03 Å. In the seventh K site, K is bonded in a 12-coordinate geometry to two equivalent Cu and ten Sn atoms. Both K–Cu bond lengths are 3.66 Å. There are a spread of K–Sn bond distances ranging from 3.79–4.00 Å. In the eighth K site, K is bonded in a 12-coordinate geometry to two equivalent Cu and ten Sn atoms. Both K–Cu bond lengths are 3.66 Å. There are a spread of K–Sn bond distances ranging from 3.79–4.00 Å. In the ninth K site, K is bonded in a 8-coordinate geometry to eight equivalent Sn atoms. All K–Sn bond lengths are 3.93 Å. In the tenth K site, K is bonded in a 8-coordinate geometry to eight Sn atoms. All K–Sn bond lengths are 3.93 Å. In the eleventh K site, K is bonded in a 8-coordinate geometry to eight equivalent Sn atoms. All K–Sn bond lengths are 3.93 Å. In the twelfth K site, K is bonded in a 6-coordinate geometry to six Sn atoms. There are three shorter (3.51 Å) and three longer (3.66 Å) K–Sn bond lengths. In the thirteenth K site, K is bonded in a 6-coordinate geometry to six Sn atoms. There are three shorter (3.50 Å) and three longer (3.66 Å) K–Sn bond lengths. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded to one K, five Cu, and six Sn atoms to form CuKCu5Sn6 cuboctahedra that share corners with two CuKCu5Sn6 cuboctahedra, a faceface with one SnCu12 cuboctahedra, and faces with ten CuKCu5Sn6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.77–2.81 Å. There are a spread of Cu–Sn bond distances ranging from 2.65–2.81 Å. In the second Cu site, Cu is bonded to one K, five Cu, and six Sn atoms to form CuKCu5Sn6 cuboctahedra that share corners with two CuKCu5Sn6 cuboctahedra, a faceface with one SnCu12 cuboctahedra, and faces with ten CuKCu5Sn6 cuboctahedra. There are one shorter (2.76 Å) and two longer (2.78 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.65–2.82 Å. In the third Cu site, Cu is bonded to one K, five Cu, and six Sn atoms to form CuKCu5Sn6 cuboctahedra that share corners with two CuKCu5Sn6 cuboctahedra, a faceface with one SnCu12 cuboctahedra, and faces with ten CuKCu5Sn6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.76–2.81 Å. There are a spread of Cu–Sn bond distances ranging from 2.65–2.81 Å. In the fourth Cu site, Cu is bonded to one K, five Cu, and six Sn atoms to form CuKCu5Sn6 cuboctahedra that share corners with two CuKCu5Sn6 cuboctahedra, a faceface with one SnCu12 cuboctahedra, and faces with ten CuKCu5Sn6 cuboctahedra. There are one shorter (2.76 Å) and two longer (2.79 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.65–2.81 Å. In the fifth Cu site, Cu is bonded to one K, five Cu, and six Sn atoms to form CuKCu5Sn6 cuboctahedra that share a cornercorner with one CuKCu5Sn6 cuboctahedra, a faceface with one SnCu12 cuboctahedra, and faces with ten CuKCu5Sn6 cuboctahedra. There are one shorter (2.78 Å) and one longer (2.79 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.65–2.80 Å. In the sixth Cu site, Cu is bonded to one K, five Cu, and six Sn atoms to form CuKCu5Sn6 cuboctahedra that share a cornercorner with one CuKCu5Sn6 cuboctahedra, a faceface with one SnCu12 cuboctahedra, and faces with ten CuKCu5Sn6 cuboctahedra. Both Cu–Cu bond lengths are 2.78 Å. There are a spread of Cu–Sn bond distances ranging from 2.65–2.80 Å. In the seventh Cu site, Cu is bonded to one K, five Cu, and six Sn atoms to form CuKCu5Sn6 cuboctahedra that share a cornercorner with one CuKCu5Sn6 cuboctahedra, a faceface with one SnCu12 cuboctahedra, and faces with ten CuKCu5Sn6 cuboctahedra. There are a spread of Cu–Sn bond distances ranging from 2.65–2.80 Å. In the eighth Cu site, Cu is bonded to one K, five Cu, and six Sn atoms to form CuKCu5Sn6 cuboctahedra that share a cornercorner with one CuKCu5Sn6 cuboctahedra, a faceface with one SnCu12 cuboctahedra, and faces with ten CuKCu5Sn6 cuboctahedra. There are a spread of Cu–Sn bond distances ranging from 2.65–2.80 Å. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four K, three Cu, and three Sn atoms. There are two shorter (3.11 Å) and one longer (3.16 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four K, three Cu, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.11–3.15 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four K, three Cu, and three Sn atoms. Both Sn–Sn bond lengths are 3.11 Å. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to five K, three Cu, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.11–3.15 Å. In the fifth Sn site, Sn is bonded in a 11-coordinate geometry to five K, three Cu, and three Sn atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded in a 11-coordinate geometry to five K, three Cu, and three Sn atoms. In the seventh Sn site, Sn is bonded in a 11-coordinate geometry to five K, three Cu, and three Sn atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Sn–Sn bond lengths. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to six K, three Cu, and three Sn atoms. There are one shorter (3.16 Å) and two longer (3.17 Å) Sn–Sn bond lengths. In the ninth Sn site, Sn is bonded in a 12-coordinate geometry to six K, three Cu, and three Sn atoms. Both Sn–Sn bond lengths are 3.17 Å. In the tenth Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share faces with twelve CuKCu5Sn6 cuboctahedra. In the eleventh Sn site, Sn is bonded in a 10-coordinate geometry to four K, three Cu, and three Sn atoms. In the twelfth Sn site, Sn is bonded in a 10-coordinate geometry to four K, three Cu, and three Sn atoms. In the thirteenth Sn site, Sn is bonded in a 10-coordinate geometry to four K, three Cu, and three Sn atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1707229
- Report Number(s):
- mp-1228096
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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