Materials Data on Ba3CuP2Br3O7 by Materials Project

Abstract

Ba3CuP2O7Br3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five O2- and four Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.90 Å. There are a spread of Ba–Br bond distances ranging from 3.31–3.86 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.86 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to six O2- and four Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.00 Å. There are a spread of Ba–Br bond distances ranging from 3.37–3.98 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.90–3.30 Å. There are a spread of Ba–Br bond distances ranging from 3.40–3.87 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.93 Å. There are one shorter (3.30 Å) and one longer (3.40 Å) Ba–Br bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.37–2.41 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Br1- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Cu–Br bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.57–1.70 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.52 Å) and one longer (1.63 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one P5+, and one O2- atom. The O–O bond length is 1.47 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one P5+, and one O2- atom. The O–O bond length is 1.48 Å. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one O2- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Ba2+ and one Cu1+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Ba2+ and one Cu1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Ba2+ and one Cu1+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Cu1+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cu1+ atom.