Materials Data on Bi24Br10O31 by Materials Project

Abstract

Bi24O31Br10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.15 Å. There are a spread of Bi–Br bond distances ranging from 3.47–3.51 Å. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.17 Å. There are a spread of Bi–Br bond distances ranging from 3.45–3.66 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.43 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.10 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.49–3.53 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.18–2.41 Å. The Bi–Br bond length is 3.59 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.80 Å. There are one shorter (3.33 Å) and one longer (3.58 Å) Bi–Br bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.89 Å. There are one shorter (3.33 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the ninth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. There are a spread of Bi–Br bond distances ranging from 3.48–3.68 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.41 Å. There are a spread of Bi–Br bond distances ranging from 3.52–3.65 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.30–3.41 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.37–3.48 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. There are one shorter (3.39 Å) and one longer (3.40 Å) Bi–Br bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. There are a spread of Bi–Br bond distances ranging from 3.39–3.64 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.37 Å. There are a spread of Bi–Br bond distances ranging from 3.51–3.62 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.39 Å. There are a spread of Bi–Br bond distances ranging from 3.43–3.59 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.73 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.20–2.81 Å. The Bi–Br bond length is 3.55 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.16–2.49 Å. The Bi–Br bond length is 3.68 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.34 Å. There are a spread of Bi–Br bond distances ranging from 3.42–3.55 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–3.08 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.64 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.07–3.38 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and four Br1- atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.17–3.56 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.65 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ and one Br1- atom. The O–Br bond length is 3.61 Å. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.41 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.52 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Bi3+ and one Br1- atom to form a mixture of distorted edge and corner-sharing OBi4Br tetrahedra. The O–Br bond length is 3.68 Å. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.58 Å. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to six Bi3+ and one O2- atom. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to six Bi3+ and one O2- atom. In the third Br1- site, Br1- is bonded in a 8-coordinate geometry to five Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Bi3+ and three O2- atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the sixth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the seventh Br1- site, Br1- is bonded in a 8-coordinate geometry to three Bi3+ atoms. In the eighth Br1- site, Br1- is bonded in a 9-coordinate geometry to eight Bi3+ and one O2- atom. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the tenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi3+ atoms.