Materials Data on Sm4Fe31Co3 by Materials Project

doi:10.17188/1751361

Title: Materials Data on Sm4Fe31Co3 by Materials Project

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Abstract

Sm4Fe31Co3 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 Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.29 Å. Both Sm–Co bond lengths are 3.10 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Co atom. There are a spread of Sm–Fe bond distances ranging from 3.00–3.29 Å. The Sm–Co bond length is 3.11 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.30 Å. There are a spread of Sm–Co bond distances ranging from 3.20–3.24 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.30 Å. There are a spread of Sm–Co bond distances ranging from 3.20–3.24 Å. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1219400

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Sm4Fe31Co3; Co-Fe-Sm

OSTI Identifier:: 1751361

DOI:: https://doi.org/10.17188/1751361

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                    The Materials Project. Materials Data on Sm4Fe31Co3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751361.

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                    The Materials Project. Materials Data on Sm4Fe31Co3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751361

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                    The Materials Project. 2020.  
"Materials Data on Sm4Fe31Co3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751361.  https://www.osti.gov/servlets/purl/1751361. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1751361,

  title        = {Materials Data on Sm4Fe31Co3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm4Fe31Co3 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 Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.29 Å. Both Sm–Co bond lengths are 3.10 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Co atom. There are a spread of Sm–Fe bond distances ranging from 3.00–3.29 Å. The Sm–Co bond length is 3.11 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.30 Å. There are a spread of Sm–Co bond distances ranging from 3.20–3.24 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.30 Å. There are a spread of Sm–Co bond distances ranging from 3.20–3.24 Å. There are thirty-one inequivalent Fe sites. In the first 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 2.44–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. The Fe–Co bond length is 2.64 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. The Fe–Co bond length is 2.53 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. The Fe–Co bond length is 2.53 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. There are one shorter (2.53 Å) and one longer (2.65 Å) Fe–Co bond lengths. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.77 Å. The Fe–Co bond length is 2.65 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–Co bond length is 2.53 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 2.44–2.76 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. The Fe–Co bond length is 2.64 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. The Fe–Co bond length is 2.64 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. There are one shorter (2.53 Å) and one longer (2.65 Å) Fe–Co bond lengths. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–Co bond length is 2.53 Å. In the thirteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with ten FeSm3Fe7Co2 cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 Å. The Fe–Co bond length is 2.44 Å. In the fourteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share a cornercorner with one CoSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe8Co cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. The Fe–Co bond length is 2.43 Å. In the fifteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with two CoSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. The Fe–Co bond length is 2.44 Å. In the sixteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Co atoms to form distorted FeSm2Fe8Co2 cuboctahedra that share a cornercorner with one CoSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Co2 cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. Both Fe–Co bond lengths are 2.44 Å. In the seventeenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with three CoSm3Fe9 cuboctahedra, corners with eleven FeSm3Fe7Co2 cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. The Fe–Co bond length is 2.44 Å. In the eighteenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with ten FeSm3Fe8Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Co2 cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 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 2.40–2.66 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 2.41–2.65 Å. In the twenty-first Fe site, Fe is bonded in a 3-coordinate geometry to one Sm, twelve Fe, and one Co atom. There are one shorter (2.63 Å) and one longer (2.64 Å) Fe–Fe bond lengths. The Fe–Co bond length is 2.63 Å. In the twenty-second Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two Co atoms. The Fe–Fe bond length is 2.63 Å. There are one shorter (2.62 Å) and one longer (2.63 Å) Fe–Co bond lengths. 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 CoSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Co2 cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with six FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are one shorter (2.46 Å) and one longer (2.48 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 FeSm2Fe9Co cuboctahedra, edges with three CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Co2 cuboctahedra, faces with three CoSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Co cuboctahedra. There are one shorter (2.47 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 FeSm2Fe9Co cuboctahedra, edges with three CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Co cuboctahedra, faces with three CoSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Co cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.45 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 CoSm3Fe9 cuboctahedra, corners with twelve FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. In the twenty-eighth Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with three CoSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm3Fe7Co2 cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.45 Å. In the twenty-ninth Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with five CoSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Co cuboctahedra, edges with eight FeSm3Fe7Co2 cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.46 Å. In the thirtieth Fe site, Fe is bonded to three Sm, seven Fe, and two Co atoms to form FeSm3Fe7Co2 cuboctahedra that share corners with five CoSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Co cuboctahedra, edges with eight FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Co bond lengths. In the thirty-first Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Co cuboctahedra, edges with eight FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.47 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three Sm and nine Fe atoms to form distorted CoSm3Fe9 cuboctahedra that share corners with two equivalent CoSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. In the second Co site, Co is bonded to three Sm and nine Fe atoms to form distorted CoSm3Fe9 cuboctahedra that share corners with two equivalent CoSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. In the third Co site, Co is bonded to three Sm and nine Fe atoms to form CoSm3Fe9 cuboctahedra that share corners with fifteen FeSm3Fe8Co cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with six FeSm2Fe9Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra.},

  doi          = {10.17188/1751361},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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