Materials Data on Ba2TeP2O9 by Materials Project
Ba2TeO(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TeO5 square pyramid. There are a spread of P–O bond distances ranging from 1.54–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TeO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one TeO5 square pyramid. There are a spread of Te–O bond distances ranging from 1.94–2.22 Å. There are nine 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 2-coordinate geometry to two Ba2+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent 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 2-coordinate geometry to one Ba2+, one P5+, and one Te4+ 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 2-coordinate geometry to one Ba2+, one P5+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one P5+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom.