Materials Data on Ba3P2(SeO)4 by Materials Project
Ba3P2(SeO)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ba3P2(SeO)4 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four Se2- and five O2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.82 Å. There are a spread of Ba–O bond distances ranging from 2.72–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- atom. The Ba–O bond length is 2.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ba2+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. 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.