Title: Materials Data on Er17(TeRu2)3 by Materials Project

Abstract

Er17Ru6Te3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-four inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to three Ru and one Te atom. There are two shorter (2.81 Å) and one longer (3.39 Å) Er–Ru bond lengths. The Er–Te bond length is 3.16 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.92 Å) and one longer (3.18 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.51 Å. In the third Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.90–3.60 Å. There are one shorter (3.46 Å) and one longer (3.49 Å) Er–Te bond lengths. In the fourth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.85 Å) and one longer (2.98 Å) Er–Ru bond lengths. The Er–Te bond length is 3.14 Å. In the fifth Er site, Er is bondedmore » in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.82 Å) and one longer (3.49 Å) Er–Ru bond lengths. There are one shorter (3.40 Å) and one longer (3.43 Å) Er–Te bond lengths. In the sixth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are a spread of Er–Ru bond distances ranging from 2.86–3.21 Å. The Er–Te bond length is 3.13 Å. In the seventh Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.82 Å) and one longer (3.48 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.41 Å. In the eighth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.87–3.08 Å. Both Er–Te bond lengths are 3.32 Å. In the ninth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.81–3.46 Å. There are one shorter (3.34 Å) and one longer (3.36 Å) Er–Te bond lengths. In the tenth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are a spread of Er–Ru bond distances ranging from 2.87–3.19 Å. The Er–Te bond length is 3.15 Å. In the eleventh Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.79–3.64 Å. Both Er–Te bond lengths are 3.35 Å. In the twelfth Er site, Er is bonded to three Ru and one Te atom to form distorted corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.87 Å) and one longer (2.93 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the thirteenth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.87–3.09 Å. There are one shorter (3.30 Å) and one longer (3.32 Å) Er–Te bond lengths. In the fourteenth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.85 Å) and one longer (2.88 Å) Er–Ru bond lengths. The Er–Te bond length is 3.16 Å. In the fifteenth Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.23 Å) Er–Ru bond lengths. There are one shorter (3.37 Å) and one longer (3.39 Å) Er–Te bond lengths. In the sixteenth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.90–3.27 Å. There are one shorter (3.38 Å) and one longer (3.39 Å) Er–Te bond lengths. In the seventeenth Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.93 Å) and one longer (3.15 Å) Er–Ru bond lengths. There are one shorter (3.51 Å) and one longer (3.53 Å) Er–Te bond lengths. In the eighteenth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.87–3.10 Å. There are one shorter (3.32 Å) and one longer (3.33 Å) Er–Te bond lengths. In the nineteenth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are two shorter (2.82 Å) and one longer (3.25 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the twentieth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.82 Å) and one longer (3.47 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.34 Å. In the twenty-first Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.90–3.28 Å. There are one shorter (3.36 Å) and one longer (3.40 Å) Er–Te bond lengths. In the twenty-second Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.90–3.31 Å. There are one shorter (3.35 Å) and one longer (3.37 Å) Er–Te bond lengths. In the twenty-third Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.80 Å) and one longer (3.02 Å) Er–Ru bond lengths. The Er–Te bond length is 3.13 Å. In the twenty-fourth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.88–3.09 Å. Both Er–Te bond lengths are 3.33 Å. In the twenty-fifth Er site, Er is bonded in a rectangular see-saw-like geometry to two Ru and two Te atoms. There are one shorter (3.12 Å) and one longer (3.13 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.26 Å. In the twenty-sixth Er site, Er is bonded to three Ru and one Te atom to form distorted corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.87 Å) and one longer (2.93 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the twenty-seventh Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are a spread of Er–Ru bond distances ranging from 2.79–3.00 Å. The Er–Te bond length is 3.13 Å. In the twenty-eighth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are a spread of Er–Ru bond distances ranging from 2.84–2.97 Å. The Er–Te bond length is 3.14 Å. In the twenty-ninth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.85 Å) and one longer (2.87 Å) Er–Ru bond lengths. The Er–Te bond length is 3.16 Å. In the thirtieth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.78–3.61 Å. There are one shorter (3.36 Å) and one longer (3.37 Å) Er–Te bond lengths. In the thirty-first Er site, Er is bonded in a 2-coordinate geometry to three Ru and one Te atom. There are a spread of Er–Ru bond distances ranging from 2.81–3.39 Å. The Er–Te bond length is 3.16 Å. In the thirty-second Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are two shorter (2.82 Å) and one longer (3.25 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the thirty-third Er site, Er is bonded in a rectangular see-saw-like geometry to two Ru and two Te atoms. Both Er–Ru bond lengths are 3.19 Å. There are one shorter (3.18 Å) and one longer (3.19 Å) Er–Te bond lengths. In the thirty-fourth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.90 Å) and one longer (3.61 Å) Er–Ru bond lengths. There are one shorter (3.47 Å) and one longer (3.48 Å) Er–Te bond lengths. There are twelve inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Er atoms. In the second Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the third Ru site, Ru is bonded in a 9-coordinate geometry to eight Er atoms. In the fourth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the fifth Ru site, Ru is bonded in a 7-coordinate geometry to nine Er atoms. In the sixth Ru site, Ru is bonded in a 7-coordinate geometry to nine Er atoms. In the seventh Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the eighth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the ninth Ru site, Ru is bonded in a 8-coordinate geometry to eight Er atoms. In the tenth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the eleventh Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the twelfth Ru site, Ru is bonded in a 9-coordinate geometry to eight Er atoms. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the third Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the fourth Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the fifth Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the sixth Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-645701

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; Er17(TeRu2)3; Er-Ru-Te

OSTI Identifier:

1280576

DOI:

https://doi.org/10.17188/1280576