Title: Materials Data on Na4La31(CoI12)5 by Materials Project

Abstract

Na4La31(CoI12)5 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six I atoms to form NaI6 octahedra that share edges with six LaCoI5 octahedra. There are a spread of Na–I bond distances ranging from 3.20–3.23 Å. In the second Na site, Na is bonded to six I atoms to form NaI6 octahedra that share edges with six LaCoI5 octahedra. There are a spread of Na–I bond distances ranging from 3.20–3.23 Å. There are sixteen inequivalent La sites. In the first La site, La is bonded to one Co and five I atoms to form LaCoI5 octahedra that share corners with three LaCoI5 octahedra, an edgeedge with one NaI6 octahedra, and edges with five LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. The La–Co bond length is 2.85 Å. There are a spread of La–I bond distances ranging from 3.20–3.44 Å. In the second La site, La is bonded to one Co and five I atoms to form LaCoI5 octahedra that share corners with three LaCoI5 octahedra, an edgeedge with one NaI6 octahedra, and edges with fivemore » LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Co bond length is 2.79 Å. There are a spread of La–I bond distances ranging from 3.21–3.51 Å. In the third La site, La is bonded to one Co and five I atoms to form LaCoI5 octahedra that share corners with three LaCoI5 octahedra, an edgeedge with one NaI6 octahedra, and edges with five LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The La–Co bond length is 2.80 Å. There are a spread of La–I bond distances ranging from 3.21–3.51 Å. In the fourth La site, La is bonded to one Co and five I atoms to form LaCoI5 octahedra that share corners with three LaCoI5 octahedra, an edgeedge with one NaI6 octahedra, and edges with five LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Co bond length is 2.79 Å. There are a spread of La–I bond distances ranging from 3.21–3.51 Å. In the fifth La site, La is bonded to one Co and five I atoms to form LaCoI5 octahedra that share corners with three LaCoI5 octahedra and edges with six LaI6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. The La–Co bond length is 2.83 Å. There are a spread of La–I bond distances ranging from 3.22–3.49 Å. In the sixth La site, La is bonded to one Co and five I atoms to form LaCoI5 octahedra that share corners with three LaCoI5 octahedra, an edgeedge with one NaI6 octahedra, and edges with five LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. The La–Co bond length is 2.82 Å. There are a spread of La–I bond distances ranging from 3.21–3.51 Å. In the seventh La site, La is bonded to one Co and five I atoms to form LaCoI5 octahedra that share corners with three LaCoI5 octahedra, an edgeedge with one NaI6 octahedra, and edges with five LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Co bond length is 2.95 Å. There are a spread of La–I bond distances ranging from 3.19–3.39 Å. In the eighth La site, La is bonded to one Co and five I atoms to form LaCoI5 octahedra that share corners with three LaCoI5 octahedra, an edgeedge with one NaI6 octahedra, and edges with five LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The La–Co bond length is 2.95 Å. There are a spread of La–I bond distances ranging from 3.19–3.40 Å. In the ninth La site, La is bonded to one Co and five I atoms to form LaCoI5 octahedra that share corners with three LaCoI5 octahedra, an edgeedge with one NaI6 octahedra, and edges with five LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Co bond length is 2.95 Å. There are a spread of La–I bond distances ranging from 3.19–3.39 Å. In the tenth La site, La is bonded to one Co and five I atoms to form distorted LaCoI5 octahedra that share corners with three LaCoI5 octahedra and edges with six LaI6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. The La–Co bond length is 2.80 Å. There are a spread of La–I bond distances ranging from 3.21–3.54 Å. In the eleventh La site, La is bonded to one Co and five I atoms to form LaCoI5 octahedra that share corners with three LaCoI5 octahedra, an edgeedge with one NaI6 octahedra, and edges with five LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. The La–Co bond length is 2.86 Å. There are a spread of La–I bond distances ranging from 3.21–3.43 Å. In the twelfth La site, La is bonded to one Co and five I atoms to form LaCoI5 octahedra that share corners with three LaCoI5 octahedra, an edgeedge with one NaI6 octahedra, and edges with five LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The La–Co bond length is 2.80 Å. There are a spread of La–I bond distances ranging from 3.22–3.49 Å. In the thirteenth La site, La is bonded to one Co and five I atoms to form LaCoI5 octahedra that share corners with three LaCoI5 octahedra, an edgeedge with one NaI6 octahedra, and edges with five LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The La–Co bond length is 2.80 Å. There are a spread of La–I bond distances ranging from 3.22–3.49 Å. In the fourteenth La site, La is bonded to one Co and five I atoms to form LaCoI5 octahedra that share corners with three LaCoI5 octahedra, an edgeedge with one NaI6 octahedra, and edges with five LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The La–Co bond length is 2.80 Å. There are a spread of La–I bond distances ranging from 3.22–3.49 Å. In the fifteenth La site, La is bonded to one Co and five I atoms to form LaCoI5 octahedra that share corners with three LaCoI5 octahedra and edges with six LaI6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. The La–Co bond length is 2.84 Å. There are a spread of La–I bond distances ranging from 3.22–3.45 Å. In the sixteenth La site, La is bonded to six I atoms to form edge-sharing LaI6 octahedra. There are four shorter (3.21 Å) and two longer (3.22 Å) La–I bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in an octahedral geometry to six La atoms. In the second Co site, Co is bonded in an octahedral geometry to six La atoms. In the third Co site, Co is bonded in an octahedral geometry to six La atoms. There are thirty inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Na and two La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to one Na and two La atoms. In the third I site, I is bonded in a distorted T-shaped geometry to one Na and two La atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to one Na and two La atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to one Na and two La atoms. In the seventh I site, I is bonded in a distorted T-shaped geometry to one Na and two La atoms. In the eighth I site, I is bonded in a distorted T-shaped geometry to one Na and two La atoms. In the ninth I site, I is bonded in a distorted T-shaped geometry to one Na and two La atoms. In the tenth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the eleventh I site, I is bonded in a distorted T-shaped geometry to one Na and two La atoms. In the twelfth I site, I is bonded in a distorted T-shaped geometry to one Na and two La atoms. In the thirteenth I site, I is bonded in a distorted T-shaped geometry to one Na and two La atoms. In the fourteenth I site, I is bonded in a distorted T-shaped geometry to one Na and two La atoms. In the fifteenth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the sixteenth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the seventeenth I site, I is bonded in a T-shaped geometry to three La atoms. In the eighteenth I site, I is bonded in a T-shaped geometry to three La atoms. In the nineteenth I site, I is bonded in a T-shaped geometry to three La atoms. In the twentieth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the twenty-first I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the twenty-second I site, I is bonded in a T-shaped geometry to three La atoms. In the twenty-third I site, I is bonded in a T-shaped geometry to three La atoms. In the twenty-fourth I site, I is bonded in a T-shaped geometry to three La atoms. In the twenty-fifth I site, I is bonded in a T-shaped geometry to three La atoms. In the twenty-sixth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the twenty-seventh I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the twenty-eighth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the twenty-ninth I site, I is bonded in a T-shaped geometry to three La atoms. In the thirtieth I site, I is bonded in a distorted T-shaped geometry to three La atoms.« less

Authors:

The Materials Project

Publication Date:

2019-01-12

Other Number(s):

mp-1223438

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; Na4La31(CoI12)5; Co-I-La-Na

OSTI Identifier:

1705603

DOI:

https://doi.org/10.17188/1705603