Materials Data on Cu3Sn by Materials Project

Dataset · Thu Apr 30 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1744594· OSTI ID:1744594

The Materials Project

Cu3Sn is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are fourteen inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with six SnCu12 cuboctahedra, corners with twelve CuCu8Sn4 cuboctahedra, an edgeedge with one SnCu12 cuboctahedra, edges with seventeen CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.61–2.98 Å. There are two shorter (2.75 Å) and two longer (2.82 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with eight SnCu12 cuboctahedra, corners with ten CuCu8Sn4 cuboctahedra, edges with eighteen CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–2.98 Å. There are two shorter (2.76 Å) and two longer (2.83 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with eight SnCu12 cuboctahedra, corners with ten CuCu8Sn4 cuboctahedra, edges with eighteen CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.58–3.00 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with eight SnCu12 cuboctahedra, corners with ten CuCu8Sn4 cuboctahedra, edges with eighteen CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–3.01 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Cu–Sn bond lengths. In the fifth Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with six SnCu12 cuboctahedra, corners with twelve CuCu8Sn4 cuboctahedra, edges with five SnCu12 cuboctahedra, edges with thirteen CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.97 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded to eight Cu and four Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.63–2.98 Å. There are three shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the seventh Cu site, Cu is bonded to eight Cu and four Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.96 Å. There are three shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the eighth Cu site, Cu is bonded to eight Cu and four Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.68–2.98 Å. There are three shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the ninth Cu site, Cu is bonded to eight Cu and four Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.98 Å. There are three shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the tenth Cu site, Cu is bonded to eight Cu and four Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.64 Å. There are three shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the eleventh Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.63–2.83 Å. There are a spread of Cu–Sn bond distances ranging from 2.74–2.77 Å. In the twelfth Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.62–2.86 Å. There are a spread of Cu–Sn bond distances ranging from 2.75–2.77 Å. In the thirteenth Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are one shorter (2.78 Å) and one longer (2.86 Å) Cu–Cu bond lengths. There are two shorter (2.75 Å) and two longer (2.76 Å) Cu–Sn bond lengths. In the fourteenth Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are one shorter (2.75 Å) and one longer (2.89 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.75–2.77 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with two equivalent SnCu12 cuboctahedra, corners with sixteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with six equivalent SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. In the second Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with two equivalent SnCu12 cuboctahedra, corners with sixteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. In the third Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with five SnCu12 cuboctahedra, edges with thirteen CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. In the fourth Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, an edgeedge with one SnCu12 cuboctahedra, edges with seventeen CuCu8Sn4 cuboctahedra, faces with eight SnCu12 cuboctahedra, and faces with twelve CuCu8Sn4 cuboctahedra. In the fifth Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with two equivalent SnCu12 cuboctahedra, corners with sixteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra.

• 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: 1744594
• Report Number(s): mp-1195862
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Cu3Sn
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