Materials Data on KMoP3WO12 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1677363· OSTI ID:1677363

KWMoP3O12 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.35 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of W–O bond distances ranging from 1.81–2.10 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one WO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mo–O bond distances ranging from 2.12–2.15 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–37°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra, corners with two equivalent MoO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–48°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra, corners with two equivalent WO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one W2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one W2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, 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: 1677363
• Report Number(s): mp-1223809
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Mo-O-P-W
KMoP3WO12
crystal structure