Materials Data on Nd2Fe20Si2C by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1652625· OSTI ID:1652625

Nd2Fe20Si2C crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd is bonded in a distorted single-bond geometry to sixteen Fe and one C atom. There are a spread of Nd–Fe bond distances ranging from 3.10–3.48 Å. The Nd–C bond length is 2.65 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.72 Å. The Fe–C bond length is 1.85 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe, one Si, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.40–2.69 Å. The Fe–Si bond length is 2.41 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with three FeNd2Fe10 cuboctahedra, corners with two equivalent CNd2Fe4 octahedra, an edgeedge with one FeNd2Fe10 cuboctahedra, an edgeedge with one CNd2Fe4 octahedra, and faces with three FeNd2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–71°. There are a spread of Fe–Fe bond distances ranging from 2.41–2.72 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.73 Å. The Fe–Si bond length is 2.40 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. The Fe–Si bond length is 2.42 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.69 Å. There are one shorter (2.41 Å) and one longer (2.44 Å) Fe–Si bond lengths. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.40–2.65 Å. The Fe–Si bond length is 2.41 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two Si atoms. The Fe–Fe bond length is 2.67 Å. There are one shorter (2.40 Å) and one longer (2.42 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Nd, ten Fe, and two Si atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are one shorter (2.61 Å) and one longer (2.66 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with four FeNd2Fe10 cuboctahedra, faces with four FeNd2Fe10 cuboctahedra, and faces with two equivalent CNd2Fe4 octahedra. In the eleventh Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with two equivalent FeNd2Fe10 cuboctahedra, edges with two equivalent FeNd2Fe10 cuboctahedra, edges with two equivalent CNd2Fe4 octahedra, and faces with four FeNd2Fe10 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. C is bonded to two equivalent Nd and four Fe atoms to form CNd2Fe4 octahedra that share corners with four equivalent FeNd2Fe10 cuboctahedra, edges with four FeNd2Fe10 cuboctahedra, and faces with two equivalent FeNd2Fe10 cuboctahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1652625
• Report Number(s): mp-1220593
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Fe-Nd-Si
Nd2Fe20Si2C
crystal structure