Materials Data on Ba4P3HF24 by Materials Project

Abstract

Ba4P3HF24 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 4-coordinate geometry to four F1- atoms. There are a spread of Ba–F bond distances ranging from 2.56–2.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.55–3.35 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of P–F bond distances ranging from 1.62–1.65 Å. In the second P5+ site, P5+ is bonded in an octahedral geometry to six F1- atoms. All P–F bond lengths are 1.64 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.16 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one P5+ atom.