Materials Data on K10Zr3Cd(MoO4)12 by Materials Project

Dataset · Tue Jul 18 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1285536· OSTI ID:1285536

K10Zr3Cd(MoO4)12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first 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 2.80–3.35 Å. In the second 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 2.91–3.13 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.33 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 2.87–3.25 Å. In the fifth K1+ site, K1+ is bonded in a 2-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.55 Å. In the sixth 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 2.84–3.25 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.16 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.17 Å) Zr–O bond lengths. 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 two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and a cornercorner with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and a cornercorner with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.28 Å) and three longer (2.29 Å) Cd–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Zr4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Zr4+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Cd2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Cd2+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Zr4+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Zr4+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ 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: 1285536
• Report Number(s): mp-699558
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-K-Mo-O-Zr
K10Zr3Cd(MoO4)12
crystal structure