Materials Data on Sm4Fe31Si3 by Materials Project
Sm4Fe31Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.26 Å. Both Sm–Si bond lengths are 3.11 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Sm–Fe bond distances ranging from 3.00–3.27 Å. The Sm–Si bond length is 3.12 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Si atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.27 Å. There are one shorter (3.18 Å) and two longer (3.21 Å) Sm–Si bond lengths. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Si atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.26 Å. There are two shorter (3.18 Å) and one longer (3.21 Å) Sm–Si bond lengths. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. The Fe–Si bond length is 2.63 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.75 Å. The Fe–Si bond length is 2.50 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.74 Å. The Fe–Si bond length is 2.51 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.75 Å. There are one shorter (2.51 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. The Fe–Si bond length is 2.63 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.75 Å. The Fe–Si bond length is 2.50 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. The Fe–Si bond length is 2.62 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. The Fe–Si bond length is 2.62 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. The Fe–Si bond length is 2.51 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. There are one shorter (2.51 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the thirteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with ten FeSm3Fe7Si2 cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.60 Å. The Fe–Si bond length is 2.41 Å. In the fourteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share a cornercorner with one SiSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe8Si cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. The Fe–Si bond length is 2.42 Å. In the fifteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Si atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share a cornercorner with one SiSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Si2 cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. There are one shorter (2.40 Å) and one longer (2.41 Å) Fe–Si bond lengths. In the sixteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share corners with two SiSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. The Fe–Si bond length is 2.42 Å. In the seventeenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with ten FeSm3Fe8Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Si2 cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the eighteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share corners with three SiSm3Fe9 cuboctahedra, corners with eleven FeSm3Fe7Si2 cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. The Fe–Si bond length is 2.41 Å. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.62 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.63 Å. In the twenty-first Fe site, Fe is bonded in a 3-coordinate geometry to one Sm, twelve Fe, and one Si atom. Both Fe–Fe bond lengths are 2.63 Å. The Fe–Si bond length is 2.60 Å. In the twenty-second Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two Si atoms. The Fe–Fe bond length is 2.64 Å. Both Fe–Si bond lengths are 2.59 Å. In the twenty-third Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Si2 cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with six FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. In the twenty-fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Si cuboctahedra, edges with three SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Si2 cuboctahedra, faces with three SiSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Si cuboctahedra. There are one shorter (2.45 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-fifth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Si cuboctahedra, edges with three SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Si cuboctahedra, faces with three SiSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Si cuboctahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form FeSm3Fe8Si cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.46 Å. In the twenty-seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with three SiSm3Fe9 cuboctahedra, corners with twelve FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. In the twenty-eighth Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form distorted FeSm3Fe8Si cuboctahedra that share corners with three SiSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm3Fe7Si2 cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.47 Å. In the twenty-ninth Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form FeSm3Fe8Si cuboctahedra that share corners with five SiSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Si cuboctahedra, edges with eight FeSm3Fe7Si2 cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.46 Å. In the thirtieth Fe site, Fe is bonded to three Sm, seven Fe, and two Si atoms to form distorted FeSm3Fe7Si2 cuboctahedra that share corners with five SiSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Si cuboctahedra, edges with eight FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Si bond lengths. In the thirty-first Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form distorted FeSm3Fe8Si cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Si cuboctahedra, edges with eight FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.48 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to three Sm and nine Fe atoms to form SiSm3Fe9 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. In the second Si site, Si is bonded to three Sm and nine Fe atoms to form distorted SiSm3Fe9 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. In the third Si site, Si is bonded to three Sm and nine Fe atoms to form distorted SiSm3Fe9 cuboctahedra that share corners with fifteen FeSm3Fe8Si cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with six FeSm2Fe9Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si 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:
- 1672420
- Report Number(s):
- mp-1219345
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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