Title: Materials Data on Bi11(Se4Cl3)3 by Materials Project

Abstract

Bi11(Se4Cl3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three Se2- and four Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.78–2.87 Å. There are a spread of Bi–Cl bond distances ranging from 2.94–3.46 Å. In the second Bi3+ site, Bi3+ is bonded to three Se2- and three Cl1- atoms to form BiSe3Cl3 octahedra that share edges with two BiSe3Cl3 octahedra and an edgeedge with one BiSe3Cl4 square pyramid. There are a spread of Bi–Se bond distances ranging from 2.75–2.81 Å. There are one shorter (3.00 Å) and two longer (3.21 Å) Bi–Cl bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three Se2- and four Cl1- atoms. There are one shorter (2.78 Å) and two longer (2.85 Å) Bi–Se bond lengths. There are a spread of Bi–Cl bond distances ranging from 2.99–3.45 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.78–3.10 Å. There aremore » one shorter (3.35 Å) and one longer (3.41 Å) Bi–Cl bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three Se2- and four Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.73–2.83 Å. There are a spread of Bi–Cl bond distances ranging from 3.05–3.48 Å. In the sixth Bi3+ site, Bi3+ is bonded to three Se2- and three Cl1- atoms to form distorted BiSe3Cl3 octahedra that share corners with two equivalent BiSe3Cl4 square pyramids and edges with three BiSe3Cl3 octahedra. There are a spread of Bi–Se bond distances ranging from 2.77–2.85 Å. There are a spread of Bi–Cl bond distances ranging from 2.99–3.28 Å. In the seventh Bi3+ site, Bi3+ is bonded to three Se2- and three Cl1- atoms to form distorted BiSe3Cl3 octahedra that share edges with three BiSe3Cl3 octahedra and an edgeedge with one BiSe3Cl4 square pyramid. There are a spread of Bi–Se bond distances ranging from 2.77–2.85 Å. There are a spread of Bi–Cl bond distances ranging from 2.98–3.29 Å. In the eighth Bi3+ site, Bi3+ is bonded to three Se2- and three Cl1- atoms to form distorted BiSe3Cl3 octahedra that share a cornercorner with one BiSe3Cl4 pentagonal bipyramid and edges with three BiSe3Cl3 octahedra. There are a spread of Bi–Se bond distances ranging from 2.74–2.86 Å. There are a spread of Bi–Cl bond distances ranging from 2.99–3.31 Å. In the ninth Bi3+ site, Bi3+ is bonded to three Se2- and four Cl1- atoms to form distorted corner-sharing BiSe3Cl4 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Bi–Se bond distances ranging from 2.84–2.86 Å. There are a spread of Bi–Cl bond distances ranging from 2.94–3.36 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three Se2- and four Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.77–2.86 Å. There are a spread of Bi–Cl bond distances ranging from 2.94–3.49 Å. In the eleventh Bi3+ site, Bi3+ is bonded to three Se2- and three Cl1- atoms to form distorted BiSe3Cl3 octahedra that share a cornercorner with one BiSe3Cl4 pentagonal bipyramid and edges with three BiSe3Cl3 octahedra. There are a spread of Bi–Se bond distances ranging from 2.74–2.86 Å. There are a spread of Bi–Cl bond distances ranging from 2.97–3.31 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three Se2- and four Cl1- atoms. There are one shorter (2.82 Å) and two longer (2.84 Å) Bi–Se bond lengths. There are a spread of Bi–Cl bond distances ranging from 2.97–3.40 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four Se2- and two equivalent Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.82–3.16 Å. There are one shorter (3.02 Å) and one longer (3.05 Å) Bi–Cl bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three Se2- and four Cl1- atoms. There are one shorter (2.77 Å) and two longer (2.85 Å) Bi–Se bond lengths. There are a spread of Bi–Cl bond distances ranging from 2.98–3.47 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to three Se2- and three Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.73–2.86 Å. There are a spread of Bi–Cl bond distances ranging from 3.03–3.43 Å. In the sixteenth Bi3+ site, Bi3+ is bonded to three Se2- and four Cl1- atoms to form a mixture of distorted corner and edge-sharing BiSe3Cl4 square pyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Bi–Se bond distances ranging from 2.73–2.86 Å. There are a spread of Bi–Cl bond distances ranging from 3.03–3.52 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three Se2- and four Cl1- atoms. There are one shorter (2.78 Å) and two longer (2.87 Å) Bi–Se bond lengths. There are a spread of Bi–Cl bond distances ranging from 2.94–3.45 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three Se2- and four Cl1- atoms. There are one shorter (2.77 Å) and two longer (2.83 Å) Bi–Se bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.05–3.46 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three Se2- and four Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.73–2.84 Å. There are a spread of Bi–Cl bond distances ranging from 3.05–3.51 Å. In the twentieth Bi3+ site, Bi3+ is bonded to three Se2- and three Cl1- atoms to form edge-sharing BiSe3Cl3 octahedra. There are a spread of Bi–Se bond distances ranging from 2.75–2.81 Å. There are a spread of Bi–Cl bond distances ranging from 2.99–3.19 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to six Se2- and two Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.80–3.35 Å. There are one shorter (3.21 Å) and one longer (3.25 Å) Bi–Cl bond lengths. In the twenty-second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to six Se2- and two Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.90–3.33 Å. There are one shorter (3.20 Å) and one longer (3.24 Å) Bi–Cl bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to four Bi3+ and two Cl1- atoms. There are one shorter (3.58 Å) and one longer (3.60 Å) Se–Cl bond lengths. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Bi3+ and two Cl1- atoms. There are one shorter (3.58 Å) and one longer (3.60 Å) Se–Cl bond lengths. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and one Cl1- atom. The Se–Cl bond length is 3.53 Å. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and one Cl1- atom. The Se–Cl bond length is 3.52 Å. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and two equivalent Cl1- atoms. There are one shorter (3.62 Å) and one longer (3.64 Å) Se–Cl bond lengths. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Bi3+ and one Cl1- atom. The Se–Cl bond length is 3.55 Å. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Bi3+ and one Cl1- atom. The Se–Cl bond length is 3.55 Å. In the seventeenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twentieth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and two equivalent Cl1- atoms. There are one shorter (3.62 Å) and one longer (3.64 Å) Se–Cl bond lengths. In the twenty-fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. There are nineteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 10-coordinate geometry to four Bi3+ and six Se2- atoms. In the sixteenth Cl1- site, Cl1- is bonded in a 10-coordinate geometry to four Bi3+ and six Se2- atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 10-coordinate geometry to four Bi3+ and six Se2- atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi3+ atoms.« less

Authors:

The Materials Project

Publication Date:

2019-01-13

Other Number(s):

mp-1228808

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; Bi11(Se4Cl3)3; Bi-Cl-Se

OSTI Identifier:

1749633

DOI:

https://doi.org/10.17188/1749633