Materials Data on K5Na3(MoO4)4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1747552· OSTI ID:1747552

K5Na3(MoO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.18 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.24 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.25 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.24 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.44 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.12 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–37°. All Mo–O bond lengths are 1.80 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–39°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–39°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–40°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, three Na1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Na1+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, two Na1+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Na1+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one Mo6+ 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: 1747552
• Report Number(s): mp-1223849
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Mo-Na-O
K5Na3(MoO4)4
crystal structure