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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2Zr(MoO4)3 by Materials Project

Rb2Zr(MoO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.50 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.14–3.53 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.12 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. There is two shorter (1.75 Å) and two longer (1.85 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Zr(MoO4)6 by Materials Project

Rb8Zr(MoO4)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.48 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.33 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are four shorter (2.12 Å) and two longer (2.15 Å) Zr–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 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. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zr4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗