Materials Data on ZrTi(CrFe)2 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1733569· OSTI ID:1733569

ZrTi(CrFe)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Zr, one Ti, five Cr, and seven Fe atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. The Zr–Ti bond length is 2.94 Å. There are a spread of Zr–Cr bond distances ranging from 2.90–2.97 Å. There are a spread of Zr–Fe bond distances ranging from 2.86–2.96 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, seven Cr, and five Fe atoms. The Zr–Ti bond length is 2.99 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–2.92 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.93 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, seven Cr, and five Fe atoms. There are two shorter (2.99 Å) and one longer (3.00 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.86–2.91 Å. There are a spread of Ti–Fe bond distances ranging from 2.75–2.86 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Zr, three equivalent Ti, five Cr, and seven Fe atoms. There are a spread of Ti–Cr bond distances ranging from 2.73–2.90 Å. There are a spread of Ti–Fe bond distances ranging from 2.76–2.88 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti, two equivalent Cr, and four Fe atoms to form distorted CrTi6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, corners with eight FeZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrTi6Cr2Fe4 cuboctahedra, faces with eight CrZr6Cr2Fe4 cuboctahedra, and faces with twelve FeZr3Ti3Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.40 Å. There are a spread of Cr–Fe bond distances ranging from 2.40–2.42 Å. In the second 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 CrZr3Ti3Cr4Fe2 cuboctahedra, corners with eight FeZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrZr6Cr2Fe4 cuboctahedra, faces with eight CrTi6Cr2Fe4 cuboctahedra, and faces with twelve FeZr3Ti3Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. There are three shorter (2.51 Å) and one longer (2.53 Å) Cr–Fe bond lengths. In the third Cr site, Cr is bonded to three Zr, three Ti, four Cr, and two equivalent Fe atoms to form distorted CrZr3Ti3Cr4Fe2 cuboctahedra that share corners with eight CrTi6Cr2Fe4 cuboctahedra, corners with ten FeZr3Ti3Cr2Fe4 cuboctahedra, edges with two equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, edges with four equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, faces with eight FeZr3Ti3Cr6 cuboctahedra, and faces with ten CrTi6Cr2Fe4 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.41 Å) and one longer (2.55 Å) Cr–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three Zr, three Ti, and six Cr atoms to form FeZr3Ti3Cr6 cuboctahedra that share corners with four CrTi6Cr2Fe4 cuboctahedra, corners with fourteen FeZr3Ti3Cr6 cuboctahedra, edges with six FeZr3Ti3Cr6 cuboctahedra, faces with four equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, and faces with fourteen CrTi6Cr2Fe4 cuboctahedra. In the second Fe site, Fe is bonded to three Zr, three Ti, two Cr, and four Fe atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with eight FeZr3Ti3Cr6 cuboctahedra, corners with ten CrTi6Cr2Fe4 cuboctahedra, edges with two equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, edges with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, faces with eight CrTi6Cr2Fe4 cuboctahedra, and faces with ten FeZr3Ti3Cr6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.52 Å. In the third Fe site, Fe is bonded to three Zr, three Ti, two Cr, and four equivalent Fe atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with six FeZr3Ti3Cr6 cuboctahedra, corners with twelve CrTi6Cr2Fe4 cuboctahedra, edges with six FeZr3Ti3Cr6 cuboctahedra, faces with eight equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, and faces with ten CrTi6Cr2Fe4 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: 1733569
• Report Number(s): mp-1215301
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Fe-Ti-Zr
ZrTi(CrFe)2
crystal structure