Title: Materials Data on Cs(Bi2Te3)2 by Materials Project

Abstract

CsBi4Te6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.82–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 4.06–4.28 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 4.10–4.29 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.82–4.19 Å. There are sixteen inequivalent Bi+2.75+ sites. In the first Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three BiTe6 octahedra, a cornercorner with one BiTe5 square pyramid, and edges with eleven BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Bi–Te bond distances ranging from 3.09–3.27 Å. In the second Bi+2.75+ site, Bi+2.75+ is bondedmore » to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Bi–Te bond distances ranging from 3.12–3.26 Å. In the third Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three BiTe6 octahedra, edges with seven BiTe6 octahedra, and edges with four BiTe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Bi–Te bond distances ranging from 3.02–3.44 Å. In the fourth Bi+2.75+ site, Bi+2.75+ is bonded to five Te2- atoms to form BiTe5 square pyramids that share a cornercorner with one BiTe6 octahedra, corners with two equivalent BiTe5 square pyramids, edges with four BiTe6 octahedra, and edges with three BiTe5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–Te bond distances ranging from 3.06–3.53 Å. In the fifth Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three BiTe6 octahedra, a cornercorner with one BiTe5 square pyramid, and edges with seven BiTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Te bond distances ranging from 3.02–3.45 Å. In the sixth Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three BiTe6 octahedra, edges with seven BiTe6 octahedra, and edges with four BiTe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Bi–Te bond distances ranging from 3.02–3.45 Å. In the seventh Bi+2.75+ site, Bi+2.75+ is bonded to five Te2- atoms to form BiTe5 square pyramids that share a cornercorner with one BiTe6 octahedra, corners with two equivalent BiTe5 square pyramids, edges with two equivalent BiTe6 octahedra, and edges with three BiTe5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–Te bond distances ranging from 3.05–3.46 Å. In the eighth Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three BiTe6 octahedra, a cornercorner with one BiTe5 square pyramid, and edges with eleven BiTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Te bond distances ranging from 3.09–3.27 Å. In the ninth Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three BiTe6 octahedra, a cornercorner with one BiTe5 square pyramid, and edges with seven BiTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Te bond distances ranging from 3.02–3.47 Å. In the tenth Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Bi–Te bond distances ranging from 3.02–3.45 Å. In the eleventh Bi+2.75+ site, Bi+2.75+ is bonded to five Te2- atoms to form BiTe5 square pyramids that share a cornercorner with one BiTe6 octahedra, corners with two equivalent BiTe5 square pyramids, edges with four BiTe6 octahedra, and edges with three BiTe5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–Te bond distances ranging from 3.06–3.55 Å. In the twelfth Bi+2.75+ site, Bi+2.75+ is bonded to five Te2- atoms to form BiTe5 square pyramids that share a cornercorner with one BiTe6 octahedra, corners with two equivalent BiTe5 square pyramids, edges with two equivalent BiTe6 octahedra, and edges with three BiTe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–Te bond distances ranging from 3.05–3.46 Å. In the thirteenth Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Bi–Te bond distances ranging from 3.02–3.45 Å. In the fourteenth Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three BiTe6 octahedra, edges with five BiTe6 octahedra, and edges with two equivalent BiTe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Bi–Te bond distances ranging from 3.00–3.39 Å. In the fifteenth Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three BiTe6 octahedra, edges with five BiTe6 octahedra, and edges with two equivalent BiTe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Bi–Te bond distances ranging from 3.00–3.38 Å. In the sixteenth Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Bi–Te bond distances ranging from 3.12–3.25 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Cs1+ and four Bi+2.75+ atoms to form distorted TeCsBi4 trigonal bipyramids that share corners with five TeCs2Bi4 octahedra, corners with two equivalent TeCsBi4 trigonal bipyramids, and edges with five TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 5–33°. In the second Te2- site, Te2- is bonded to five Bi+2.75+ atoms to form distorted TeBi5 square pyramids that share a cornercorner with one TeBi6 octahedra, edges with two equivalent TeBi6 octahedra, edges with two equivalent TeBi5 square pyramids, and edges with two equivalent TeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Bi+2.75+ atoms. In the fourth Te2- site, Te2- is bonded to six Bi+2.75+ atoms to form TeBi6 octahedra that share a cornercorner with one TeBi6 octahedra, corners with two equivalent TeCsBi4 trigonal bipyramids, edges with four TeBi6 octahedra, and edges with three TeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the fifth Te2- site, Te2- is bonded to one Cs1+ and four Bi+2.75+ atoms to form distorted TeCsBi4 trigonal bipyramids that share corners with three TeCs2Bi4 octahedra, corners with two equivalent TeCsBi4 trigonal bipyramids, edges with three TeBi6 octahedra, and edges with two equivalent TeBi5 square pyramids. The corner-sharing octahedra tilt angles range from 7–12°. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Cs1+, two equivalent Bi+2.75+, and two equivalent Te2- atoms. There are one shorter (3.63 Å) and one longer (3.64 Å) Te–Te bond lengths. In the seventh Te2- site, Te2- is bonded to two equivalent Cs1+ and four Bi+2.75+ atoms to form TeCs2Bi4 octahedra that share corners with two equivalent TeBi6 octahedra, corners with four TeCsBi4 trigonal bipyramids, and edges with seven TeBi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Bi+2.75+ atoms to form distorted TeCsBi4 trigonal bipyramids that share corners with five TeBi6 octahedra, corners with two equivalent TeCsBi4 trigonal bipyramids, and edges with five TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 4–33°. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Bi+2.75+ atoms. In the tenth Te2- site, Te2- is bonded to six Bi+2.75+ atoms to form TeBi6 octahedra that share a cornercorner with one TeBi6 octahedra, corners with two equivalent TeCsBi4 trigonal bipyramids, edges with four TeBi6 octahedra, edges with two equivalent TeBi5 square pyramids, and edges with three TeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Bi+2.75+ atoms. In the twelfth Te2- site, Te2- is bonded to six Bi+2.75+ atoms to form TeBi6 octahedra that share a cornercorner with one TeBi6 octahedra, corners with two equivalent TeCsBi4 trigonal bipyramids, edges with eight TeBi6 octahedra, and edges with three TeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the thirteenth Te2- site, Te2- is bonded to one Cs1+ and four Bi+2.75+ atoms to form distorted TeCsBi4 trigonal bipyramids that share corners with three TeCs2Bi4 octahedra, corners with two equivalent TeCsBi4 trigonal bipyramids, and edges with three TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. In the fourteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Bi+2.75+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Cs1+, two equivalent Bi+2.75+, and two equivalent Te2- atoms. In the sixteenth Te2- site, Te2- is bonded to six Bi+2.75+ atoms to form TeBi6 octahedra that share corners with four TeCs2Bi4 octahedra, edges with nine TeBi6 octahedra, and edges with two equivalent TeCsBi4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the seventeenth Te2- site, Te2- is bonded to six Bi+2.75+ atoms to form TeBi6 octahedra that share a cornercorner with one TeBi6 octahedra, a cornercorner with one TeBi5 square pyramid, corners with two equivalent TeCsBi4 trigonal bipyramids, edges with eight TeBi6 octahedra, and edges with three TeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the eighteenth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Cs1+, two equivalent Bi+2.75+, and two equivalent Te2- atoms. There are one shorter (3.63 Å) and one longer (3.66 Å) Te–Te bond lengths. In the nineteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi+2.75+ atoms. In the twentieth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Bi+2.75+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 7-coordinate geometry to three Cs1+, two equivalent Bi+2.75+, and two equivalent Te2- atoms. In the twenty-second Te2- site, Te2- is bonded to six Bi+2.75+ atoms to form TeBi6 octahedra that share corners with four TeCs2Bi4 octahedra, edges with nine TeBi6 octahedra, and edges with two equivalent TeCsBi4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the twenty-third Te2- site, Te2- is bonded to two equivalent Cs1+ and four Bi+2.75+ atoms to form TeCs2Bi4 octahedra that share corners with two equivalent TeBi6 octahedra, corners with four TeCsBi4 trigonal bipyramids, and edges with seven TeBi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twenty-fourth Te2- site, Te2-« less

Authors:

The Materials Project

Publication Date:

Fri Jan 11 00:00:00 EST 2019

Other Number(s):

mp-672338

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; Cs(Bi2Te3)2; Bi-Cs-Te

OSTI Identifier:

1281850

DOI:

https://doi.org/10.17188/1281850