Title: Materials Data on Y2Sc2TiCo10 by Materials Project

Abstract

Y2Sc2TiCo10 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four Ti and twelve Co atoms. There are one shorter (3.04 Å) and three longer (3.05 Å) Y–Ti bond lengths. All Y–Co bond lengths are 2.90 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to one Sc, three equivalent Ti, and twelve Co atoms. The Y–Sc bond length is 3.07 Å. All Y–Ti bond lengths are 3.02 Å. All Y–Co bond lengths are 2.90 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to four Sc and twelve Co atoms. There are three shorter (3.03 Å) and one longer (3.06 Å) Y–Sc bond lengths. There are nine shorter (2.90 Å) and three longer (2.96 Å) Y–Co bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to four Sc and twelve Co atoms. There are three shorter (3.03 Å) and one longer (3.08 Å) Y–Sc bond lengths. There are a spread of Y–Co bond distances ranging from 2.90–2.94 Å. There aremore » four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Y and twelve Co atoms. There are three shorter (2.89 Å) and nine longer (2.92 Å) Sc–Co bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Y and twelve Co atoms. There are a spread of Sc–Co bond distances ranging from 2.89–2.95 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to one Y, three equivalent Sc, and twelve Co atoms. All Sc–Sc bond lengths are 3.01 Å. There are a spread of Sc–Co bond distances ranging from 2.86–2.90 Å. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Sc, one Ti, and twelve Co atoms. The Sc–Ti bond length is 2.96 Å. There are a spread of Sc–Co bond distances ranging from 2.87–2.90 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to three equivalent Y, one Sc, and twelve Co atoms. There are a spread of Ti–Co bond distances ranging from 2.86–2.96 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Y and twelve Co atoms. There are six shorter (2.89 Å) and six longer (2.90 Å) Ti–Co bond lengths. There are ten inequivalent Co sites. In the first Co site, Co is bonded to three Y, three Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc3Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.51 Å. In the second Co site, Co is bonded to one Y, three Sc, two equivalent Ti, and six Co atoms to form a mixture of face, edge, and corner-sharing CoYSc3Ti2Co6 cuboctahedra. There are one shorter (2.46 Å) and five longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded to three Y, three Ti, and six Co atoms to form CoY3Ti3Co6 cuboctahedra that share corners with eighteen CoYSc3Ti2Co6 cuboctahedra, edges with six CoYSc3Ti2Co6 cuboctahedra, and faces with eighteen CoY3Ti3Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.49 Å. In the fourth Co site, Co is bonded to six Sc and six Co atoms to form CoSc6Co6 cuboctahedra that share corners with eighteen CoYSc3Ti2Co6 cuboctahedra, edges with six equivalent CoSc6Co6 cuboctahedra, and faces with eighteen CoYSc3Ti2Co6 cuboctahedra. All Co–Co bond lengths are 2.45 Å. In the fifth Co site, Co is bonded to three equivalent Y, three equivalent Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc3Co6 cuboctahedra. All Co–Co bond lengths are 2.49 Å. In the sixth Co site, Co is bonded to three equivalent Y, three equivalent Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc3Co6 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the seventh Co site, Co is bonded to three equivalent Y, three equivalent Ti, and six Co atoms to form CoY3Ti3Co6 cuboctahedra that share corners with eighteen CoYSc3Ti2Co6 cuboctahedra, edges with six equivalent CoY3Ti3Co6 cuboctahedra, and faces with eighteen CoYSc3Ti2Co6 cuboctahedra. In the eighth Co site, Co is bonded to three equivalent Y, three equivalent Ti, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Ti3Co6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. In the ninth Co site, Co is bonded to two equivalent Y, four Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY2Sc4Co6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to three Y, two equivalent Sc, one Ti, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc2TiCo6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.50 Å) Co–Co bond lengths.« less

Authors:

The Materials Project

Publication Date:

Fri Jun 05 00:00:00 EDT 2020

Other Number(s):

mp-1216380

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; Y2Sc2TiCo10; Co-Sc-Ti-Y

OSTI Identifier:

1681689

DOI:

https://doi.org/10.17188/1681689