Materials Data on Mn45Si11C8 by Materials Project

Dataset · Sat Jan 12 00:00:00 EST 2019

DOI:https://doi.org/10.17188/1697245· OSTI ID:1697245

The Materials Project

Mn45Si11C8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-five inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted single-bond geometry to three Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.55–2.63 Å. The Mn–C bond length is 2.14 Å. In the second Mn site, Mn is bonded in a distorted single-bond geometry to three Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.56–2.67 Å. The Mn–C bond length is 2.12 Å. In the third Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three Si, and one C atom. The Mn–Mn bond length is 2.65 Å. There are one shorter (2.48 Å) and two longer (2.58 Å) Mn–Si bond lengths. The Mn–C bond length is 2.01 Å. In the fourth Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three Si, and one C atom. The Mn–Mn bond length is 2.66 Å. There are a spread of Mn–Si bond distances ranging from 2.47–2.58 Å. The Mn–C bond length is 2.01 Å. In the fifth Mn site, Mn is bonded in a 3-coordinate geometry to two Si and one C atom. There are one shorter (2.47 Å) and one longer (2.49 Å) Mn–Si bond lengths. The Mn–C bond length is 2.33 Å. In the sixth Mn site, Mn is bonded in a 3-coordinate geometry to two Si and one C atom. There are one shorter (2.43 Å) and one longer (2.48 Å) Mn–Si bond lengths. The Mn–C bond length is 2.36 Å. In the seventh Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three Si, and one C atom. The Mn–Mn bond length is 2.53 Å. There are a spread of Mn–Si bond distances ranging from 2.49–2.58 Å. The Mn–C bond length is 2.02 Å. In the eighth Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three Si, and one C atom. The Mn–Mn bond length is 2.54 Å. There are a spread of Mn–Si bond distances ranging from 2.47–2.57 Å. The Mn–C bond length is 2.01 Å. In the ninth Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three Si, and one C atom. The Mn–Mn bond length is 2.76 Å. There are a spread of Mn–Si bond distances ranging from 2.55–2.63 Å. The Mn–C bond length is 2.13 Å. In the tenth Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three Si, and one C atom. The Mn–Mn bond length is 2.75 Å. There are a spread of Mn–Si bond distances ranging from 2.56–2.67 Å. The Mn–C bond length is 2.12 Å. In the eleventh Mn site, Mn is bonded in a 1-coordinate geometry to ten Mn, two Si, and two C atoms. There are a spread of Mn–Mn bond distances ranging from 2.52–2.68 Å. There are one shorter (2.54 Å) and one longer (2.59 Å) Mn–Si bond lengths. There are one shorter (2.41 Å) and one longer (2.76 Å) Mn–C bond lengths. In the twelfth Mn site, Mn is bonded in a 3-coordinate geometry to ten Mn, two Si, and two C atoms. There are a spread of Mn–Mn bond distances ranging from 2.52–2.68 Å. There are one shorter (2.53 Å) and one longer (2.58 Å) Mn–Si bond lengths. There are one shorter (2.40 Å) and one longer (2.73 Å) Mn–C bond lengths. In the thirteenth Mn site, Mn is bonded in a 1-coordinate geometry to one Mn, three Si, and one C atom. There are a spread of Mn–Si bond distances ranging from 2.29–2.58 Å. The Mn–C bond length is 2.00 Å. In the fourteenth Mn site, Mn is bonded in a 1-coordinate geometry to one Mn, three Si, and one C atom. There are a spread of Mn–Si bond distances ranging from 2.29–2.54 Å. The Mn–C bond length is 1.98 Å. In the fifteenth Mn site, Mn is bonded in a 2-coordinate geometry to two Si and two C atoms. There are one shorter (2.26 Å) and one longer (2.35 Å) Mn–Si bond lengths. There is one shorter (1.96 Å) and one longer (2.00 Å) Mn–C bond length. In the sixteenth Mn site, Mn is bonded in a 2-coordinate geometry to two Si and two C atoms. There are one shorter (2.26 Å) and one longer (2.34 Å) Mn–Si bond lengths. There is one shorter (1.94 Å) and one longer (1.99 Å) Mn–C bond length. In the seventeenth Mn site, Mn is bonded in a 2-coordinate geometry to one Mn, two Si, and two C atoms. There are one shorter (2.26 Å) and one longer (2.35 Å) Mn–Si bond lengths. There is one shorter (1.95 Å) and one longer (2.01 Å) Mn–C bond length. In the eighteenth Mn site, Mn is bonded in a 2-coordinate geometry to one Mn, two Si, and two C atoms. There are one shorter (2.25 Å) and one longer (2.34 Å) Mn–Si bond lengths. There is one shorter (1.94 Å) and one longer (2.00 Å) Mn–C bond length. In the nineteenth Mn site, Mn is bonded in a 1-coordinate geometry to three Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.30–2.58 Å. The Mn–C bond length is 2.00 Å. In the twentieth Mn site, Mn is bonded in a 1-coordinate geometry to three Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.29–2.53 Å. The Mn–C bond length is 1.99 Å. In the twenty-first Mn site, Mn is bonded in a distorted single-bond geometry to three Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.50–2.64 Å. The Mn–C bond length is 2.14 Å. In the twenty-second Mn site, Mn is bonded in a distorted single-bond geometry to three Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.49–2.68 Å. The Mn–C bond length is 2.14 Å. In the twenty-third Mn site, Mn is bonded in a distorted water-like geometry to one Mn, two Si, and two C atoms. There are one shorter (2.34 Å) and one longer (2.39 Å) Mn–Si bond lengths. There are one shorter (2.00 Å) and one longer (2.02 Å) Mn–C bond lengths. In the twenty-fourth Mn site, Mn is bonded in a distorted water-like geometry to one Mn, two Si, and two C atoms. There are one shorter (2.34 Å) and one longer (2.39 Å) Mn–Si bond lengths. There are one shorter (1.99 Å) and one longer (2.01 Å) Mn–C bond lengths. In the twenty-fifth Mn site, Mn is bonded in a single-bond geometry to one Mn, three Si, and one C atom. There are a spread of Mn–Si bond distances ranging from 2.57–2.67 Å. The Mn–C bond length is 2.01 Å. In the twenty-sixth Mn site, Mn is bonded in a single-bond geometry to one Mn, three Si, and one C atom. There are one shorter (2.57 Å) and two longer (2.64 Å) Mn–Si bond lengths. The Mn–C bond length is 2.01 Å. In the twenty-seventh Mn site, Mn is bonded in a single-bond geometry to one Mn, three Si, and one C atom. There are a spread of Mn–Si bond distances ranging from 2.57–2.64 Å. The Mn–C bond length is 2.01 Å. In the twenty-eighth Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three Si, and one C atom. There are a spread of Mn–Si bond distances ranging from 2.57–2.66 Å. The Mn–C bond length is 2.02 Å. In the twenty-ninth Mn site, Mn is bonded in a distorted single-bond geometry to three Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.51–2.63 Å. The Mn–C bond length is 2.13 Å. In the thirtieth Mn site, Mn is bonded in a distorted single-bond geometry to three Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.48–2.68 Å. The Mn–C bond length is 2.14 Å. In the thirty-first Mn site, Mn is bonded in a 1-coordinate geometry to three Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.30–2.55 Å. The Mn–C bond length is 2.00 Å. In the thirty-second Mn site, Mn is bonded in a 1-coordinate geometry to three Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.30–2.51 Å. The Mn–C bond length is 1.99 Å. In the thirty-third Mn site, Mn is bonded in a distorted water-like geometry to one Mn, two Si, and two C atoms. There are one shorter (2.34 Å) and one longer (2.39 Å) Mn–Si bond lengths. There are one shorter (1.99 Å) and one longer (2.01 Å) Mn–C bond lengths. In the thirty-fourth Mn site, Mn is bonded in a distorted water-like geometry to one Mn, two Si, and two C atoms. There are one shorter (2.34 Å) and one longer (2.39 Å) Mn–Si bond lengths. There are one shorter (1.99 Å) and one longer (2.02 Å) Mn–C bond lengths. In the thirty-fifth Mn site, Mn is bonded in a 2-coordinate geometry to two Si and two C atoms. There are one shorter (2.31 Å) and one longer (2.37 Å) Mn–Si bond lengths. There is one shorter (1.97 Å) and one longer (2.01 Å) Mn–C bond length. In the thirty-sixth Mn site, Mn is bonded in a 2-coordinate geometry to two Si and two C atoms. There are one shorter (2.30 Å) and one longer (2.37 Å) Mn–Si bond lengths. There is one shorter (1.95 Å) and one longer (2.00 Å) Mn–C bond length. In the thirty-seventh Mn site, Mn is bonded in a 1-coordinate geometry to three Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.30–2.56 Å. The Mn–C bond length is 2.01 Å. In the thirty-eighth Mn site, Mn is bonded in a 1-coordinate geometry to three Si and one C atom. There are one shorter (2.30 Å) and two longer (2.51 Å) Mn–Si bond lengths. The Mn–C bond length is 1.99 Å. In the thirty-ninth Mn site, Mn is bonded in a 2-coordinate geometry to one Mn, two Si, and two C atoms. There are one shorter (2.30 Å) and one longer (2.38 Å) Mn–Si bond lengths. There is one shorter (1.97 Å) and one longer (2.01 Å) Mn–C bond length. In the fortieth Mn site, Mn is bonded in a 2-coordinate geometry to one Mn, two Si, and two C atoms. There are one shorter (2.30 Å) and one longer (2.37 Å) Mn–Si bond lengths. There is one shorter (1.96 Å) and one longer (2.01 Å) Mn–C bond length. In the forty-first Mn site, Mn is bonded in a 3-coordinate geometry to two Si and one C atom. There are one shorter (2.47 Å) and one longer (2.49 Å) Mn–Si bond lengths. The Mn–C bond length is 2.33 Å. In the forty-second Mn site, Mn is bonded in a 3-coordinate geometry to two Si and one C atom. There are one shorter (2.43 Å) and one longer (2.48 Å) Mn–Si bond lengths. The Mn–C bond length is 2.34 Å. In the forty-third Mn site, Mn is bonded in a linear geometry to two C atoms. There is one shorter (1.96 Å) and one longer (1.97 Å) Mn–C bond length. In the forty-fourth Mn site, Mn is bonded in a 1-coordinate geometry to two Si and one C atom. There are one shorter (2.52 Å) and one longer (2.58 Å) Mn–Si bond lengths. The Mn–C bond length is 2.37 Å. In the forty-fifth Mn site, Mn is bonded in a 1-coordinate geometry to two Si and one C atom. There are one shorter (2.54 Å) and one longer (2.58 Å) Mn–Si bond lengths. The Mn–C bond length is 2.36 Å. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to twelve Mn atoms to form a mixture of corner, edge, and face-sharing SiMn12 cuboctahedra. In the second Si site, Si is bonded to twelve Mn atoms to form a mixture of corner, edge, and face-sharing SiMn12 cuboctahedra. In the third Si site, Si is bonded to twelve Mn atoms to form a mixture of corner and face-sharing SiMn12 cuboctahedra. In the fourth Si site, Si is bonded to twelve Mn atoms to form a mixture of corner and face-sharing SiMn12 cuboctahedra. In the fifth Si site, Si is bonded in a 12-coordinate geometry to ten Mn atoms. In the sixth Si site, Si is bonded in a 10-coordinate geometry to ten Mn atoms. In the seventh Si site, Si is bonded to twelve Mn atoms to form a mixture of corner, edge, and face-sharing SiMn12 cuboctahedra. In the eighth Si site, Si is bonded to twelve Mn atoms to form a mixture of corner, edge, and face-sharing SiMn12 cuboctahedra. In the ninth Si site, Si is bonded in a 12-coordinate geometry to ten Mn atoms. In the tenth Si site, Si is bonded in a 10-coordinate geometry to ten Mn atoms. In the eleventh Si site, Si is bonded in a distorted linear geometry to two C atoms. Both Si–C bond lengths are 1.99 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to eight Mn atoms. In the second C site, C is bonded in a 6-coordinate geometry to eight Mn atoms. In the third C site, C is bonded in a 7-coordinate geometry to eight Mn atoms. In the fourth C site, C is bonded in a 7-coordinate geometry to seven Mn and one Si atom. In the fifth C site, C is bonded in a 7-coordinate geometry to seven Mn atoms. In the sixth C site, C is bonded in a 7-coordinate

• 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: 1697245
• Report Number(s): mp-1222985
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Mn45Si11C8
C-Mn-Si