Materials Data on Sm4Fe34C3 by Materials Project

doi:10.17188/1694837

Title: Materials Data on Sm4Fe34C3 by Materials Project

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Abstract

Sm4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.41 Å. Both Sm–C bond lengths are 2.55 Å. In the second Sm site, Sm is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.04–3.34 Å. The Sm–C bond length is 2.56 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–C bond length is 1.91 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. Theremore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-1219344

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; Sm4Fe34C3; C-Fe-Sm

OSTI Identifier:: 1694837

DOI:: https://doi.org/10.17188/1694837

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                    The Materials Project. Materials Data on Sm4Fe34C3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694837.

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                    The Materials Project. Materials Data on Sm4Fe34C3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694837

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                    The Materials Project. 2020.  
"Materials Data on Sm4Fe34C3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694837.  https://www.osti.gov/servlets/purl/1694837. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1694837,

  title        = {Materials Data on Sm4Fe34C3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.41 Å. Both Sm–C bond lengths are 2.55 Å. In the second Sm site, Sm is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.04–3.34 Å. The Sm–C bond length is 2.56 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–C bond length is 1.91 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with seven FeSm3Fe9 cuboctahedra, faces with ten FeSm3Fe9 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.67 Å. In the fifth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with twelve FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the sixth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with thirteen FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with six FeSm3Fe9 cuboctahedra, faces with eleven FeSm3Fe9 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.67 Å. In the seventh 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 2.38–2.77 Å. In the eighth 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 2.63–2.76 Å. In the ninth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.44 Å) and two longer (2.45 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with six FeSm3Fe9 cuboctahedra, and faces with ten FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, a cornercorner with one CSm2Fe4 octahedra, edges with five FeSm3Fe9 cuboctahedra, faces with nine FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.45 Å. In the twelfth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with fifteen FeSm3Fe9 cuboctahedra, edges with three FeSm3Fe9 cuboctahedra, faces with eleven FeSm3Fe9 cuboctahedra, and faces with three CSm2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.44 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are one shorter (2.47 Å) and one longer (2.49 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.87 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–Fe bond length is 2.48 Å. The Fe–C bond length is 1.87 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.87 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm and ten Fe atoms. The Fe–Fe bond length is 2.50 Å. In the seventeenth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with nine FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. In the eighteenth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, an edgeedge with one CSm2Fe4 octahedra, and faces with twelve FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are two inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with twelve FeSm3Fe9 cuboctahedra, a cornercorner with one CSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with seven FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.},

  doi          = {10.17188/1694837},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1694837

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