Materials Data on K2P3H7O9 by Materials Project
K2P3H7O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra, an edgeedge with one KO7 pentagonal bipyramid, and an edgeedge with one PHO3 tetrahedra. There are a spread of K–O bond distances ranging from 2.76–2.98 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.02 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.14+ and three O2- atoms to form distorted PHO3 tetrahedra that share an edgeedge with one KO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to one H+0.14+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent KO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to one H+0.14+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent KO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are seven inequivalent H+0.14+ sites. In the first H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.14+ site, H+0.14+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the third H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.14+ site, H+0.14+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fifth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the sixth H+0.14+ site, H+0.14+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the seventh H+0.14+ site, H+0.14+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one P5+, and two H+0.14+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.14+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one P5+, and one H+0.14+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H+0.14+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.14+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.14+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.14+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1286322
- Report Number(s):
- mp-707096
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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