Materials Data on Cs2Bi4O7 by Materials Project
Cs2Bi4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.67 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.65 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.60 Å. There are eight inequivalent Bi3+ sites. In the first 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 2.12–3.00 Å. In the second 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 2.13–2.95 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 2.13–2.93 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.76 Å. In the fifth 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 2.13–3.05 Å. In the sixth 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 2.12–2.97 Å. In the seventh 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 2.13–2.89 Å. In the eighth 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 2.13–2.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Bi3+ atoms.