Materials Data on Ba3In2P6(HO3)6 by Materials Project
Ba3In2P6(HO3)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.42 Å. There are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PHO3 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.19 Å. In the second In1+ site, In1+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent PHO3 tetrahedra. All In–O bond lengths are 2.14 Å. There are two inequivalent P+3.67+ sites. In the first P+3.67+ site, P+3.67+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P+3.67+ site, P+3.67+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P+3.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P+3.67+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P+3.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P+3.67+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one In1+, and one P+3.67+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In1+, and one P+3.67+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In1+, and one P+3.67+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In1+, and one P+3.67+ atom.