Materials Data on K4P4H6WO14 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1710604· OSTI ID:1710604

K4WP4H6O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H+0.33+ and seven O2- atoms. The K–H bond length is 2.80 Å. There are a spread of K–O bond distances ranging from 2.70–3.38 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to two H+0.33+ and seven O2- atoms. There are one shorter (2.48 Å) and one longer (3.02 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.73–3.31 Å. W2+ is bonded in a rectangular see-saw-like geometry to two equivalent H+0.33+ and two equivalent O2- atoms. Both W–H bond lengths are 1.81 Å. Both W–O bond lengths are 2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.01 Å. In the second H+0.33+ site, H+0.33+ is bonded in a bent 120 degrees geometry to one K1+ and one W2+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are seven 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 bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H+0.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one W2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one P5+, and one H+0.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H+0.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1710604
• Report Number(s): mp-1213616
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-K-O-P-W
K4P4H6WO14
crystal structure