Materials Data on LiBi6B3O14 by Materials Project
LiB3Bi6O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.70 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.37–2.57 Å. In the second 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 2.27–2.76 Å. In the third 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 2.31–2.60 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.32–2.59 Å. In the fifth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.34–2.68 Å. In the sixth 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 2.31–2.50 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one B3+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one B3+, and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms.