Materials Data on ZrCrFe by Materials Project

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

DOI:https://doi.org/10.17188/1701525· OSTI ID:1701525

ZrCrFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Fe atoms. There are three shorter (3.06 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.95 Å. There are three shorter (2.90 Å) and two longer (2.93 Å) Zr–Fe bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Fe atoms. There are one shorter (3.02 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.91–2.97 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.94 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Fe atoms. There are two shorter (3.06 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.95 Å. There are three shorter (2.90 Å) and two longer (2.93 Å) Zr–Fe bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Fe atoms. All Zr–Zr bond lengths are 3.06 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.95 Å. There are three shorter (2.90 Å) and two longer (2.93 Å) Zr–Fe bond lengths. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Fe atoms. The Zr–Zr bond length is 3.02 Å. There are a spread of Zr–Cr bond distances ranging from 2.91–2.97 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Fe atoms. Both Zr–Zr bond lengths are 3.06 Å. There are a spread of Zr–Cr bond distances ranging from 2.91–2.97 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.94 Å. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Fe atoms. The Zr–Zr bond length is 3.08 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.95 Å. There are three shorter (2.90 Å) and two longer (2.93 Å) Zr–Fe bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, two equivalent Cr, and four Fe atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr6Cr4Fe2 cuboctahedra, corners with eight FeZr6Cr6 cuboctahedra, edges with six equivalent CrZr6Cr2Fe4 cuboctahedra, faces with eight CrZr6Cr2Fe4 cuboctahedra, and faces with twelve FeZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.48 Å. There are a spread of Cr–Fe bond distances ranging from 2.50–2.53 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Fe atoms to form distorted CrZr6Cr4Fe2 cuboctahedra that share corners with eight CrZr6Cr2Fe4 cuboctahedra, corners with ten FeZr6Cr2Fe4 cuboctahedra, edges with two equivalent CrZr6Cr4Fe2 cuboctahedra, edges with four equivalent FeZr6Cr2Fe4 cuboctahedra, faces with eight FeZr6Cr6 cuboctahedra, and faces with ten CrZr6Cr2Fe4 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.53 Å) Cr–Cr bond lengths. There are one shorter (2.46 Å) and one longer (2.57 Å) Cr–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr and six Cr atoms to form FeZr6Cr6 cuboctahedra that share corners with four equivalent CrZr6Cr2Fe4 cuboctahedra, corners with fourteen FeZr6Cr6 cuboctahedra, edges with six FeZr6Cr6 cuboctahedra, faces with four equivalent FeZr6Cr2Fe4 cuboctahedra, and faces with fourteen CrZr6Cr2Fe4 cuboctahedra. In the second Fe site, Fe is bonded to six Zr, two equivalent Cr, and four Fe atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with eight FeZr6Cr6 cuboctahedra, corners with ten CrZr6Cr2Fe4 cuboctahedra, edges with two equivalent FeZr6Cr2Fe4 cuboctahedra, edges with four equivalent CrZr6Cr4Fe2 cuboctahedra, faces with eight CrZr6Cr2Fe4 cuboctahedra, and faces with ten FeZr6Cr6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.54 Å. In the third Fe site, Fe is bonded to six Zr, two equivalent Cr, and four equivalent Fe atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with six FeZr6Cr6 cuboctahedra, corners with twelve CrZr6Cr2Fe4 cuboctahedra, edges with six FeZr6Cr6 cuboctahedra, faces with eight equivalent FeZr6Cr2Fe4 cuboctahedra, and faces with ten CrZr6Cr2Fe4 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: 1701525
• Report Number(s): mp-1215323
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Fe-Zr
ZrCrFe
crystal structure