Materials Data on Pr9Be4O20 by Materials Project
Be4Pr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.57–1.68 Å. In the second Be2+ site, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.59–1.65 Å. In the third Be2+ site, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.63–1.69 Å. In the fourth Be2+ site, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.63–1.68 Å. There are nine inequivalent Pr+3.56+ sites. In the first Pr+3.56+ site, Pr+3.56+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.76 Å. In the second Pr+3.56+ site, Pr+3.56+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.66 Å. In the third Pr+3.56+ site, Pr+3.56+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.77 Å. In the fourth Pr+3.56+ site, Pr+3.56+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.96 Å. In the fifth Pr+3.56+ site, Pr+3.56+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.74 Å. In the sixth Pr+3.56+ site, Pr+3.56+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.66 Å. In the seventh Pr+3.56+ site, Pr+3.56+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.89 Å. In the eighth Pr+3.56+ site, Pr+3.56+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.86 Å. In the ninth Pr+3.56+ site, Pr+3.56+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.82 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and four Pr+3.56+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and four Pr+3.56+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to five Pr+3.56+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Pr+3.56+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four Pr+3.56+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and five Pr+3.56+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and three Pr+3.56+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Pr+3.56+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Pr+3.56+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and three Pr+3.56+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Pr+3.56+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four Pr+3.56+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five Pr+3.56+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four Pr+3.56+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four Pr+3.56+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four Pr+3.56+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four Pr+3.56+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Pr+3.56+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Pr+3.56+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and four Pr+3.56+ atoms.