Materials Data on Bi6P2O15 by Materials Project

Abstract

Bi6P2O15 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Bi6P2O15 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 1.99–2.65 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.89 Å) and one longer (2.15 Å) Bi–O bond lengths. In the third Bi+3.33+ site, Bi+3.33+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.00–2.81 Å. In the fourth Bi+3.33+ site, Bi+3.33+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 1.96–2.61 Å. In the fifth Bi+3.33+ site, Bi+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 1.83–2.33 Å. In the sixth Bi+3.33+ site, Bi+3.33+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.05–2.55 Å. In the seventh Bi+3.33+ site, Bi+3.33+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 1.92–2.86 Å. In the eighth Bi+3.33+ site, Bi+3.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 1.84–2.59 Å. In the ninth Bi+3.33+ site, Bi+3.33+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 1.90–2.88 Å. In the tenth Bi+3.33+ site, Bi+3.33+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 1.85–2.98 Å. In the eleventh Bi+3.33+ site, Bi+3.33+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.89 Å) and one longer (2.24 Å) Bi–O bond lengths. In the twelfth Bi+3.33+ site, Bi+3.33+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.84 Å) and one longer (2.21 Å) Bi–O bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.87 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.37–1.91 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.29–1.89 Å. In the fourth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.73 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Bi+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Bi+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to three Bi+3.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Bi+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to three Bi+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+3.33+ atoms. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted water-like geometry to one Bi+3.33+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Bi+3.33+ atoms.