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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2Zr2Mn(MoO4)6 by Materials Project

Cs2MnZr2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.31–3.34 Å. There are two 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 four shorter (2.10 Å) and two longer (2.11 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 two shorter (2.10 Å) and four longer (2.11 Å) Zr–O bond lengths. There are three 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 MnO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–40°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–40°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.15 Å) and four longer (2.17 Å) Mn–O bond lengths. There are twelve 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 one Zr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2ZrMn(MoO4)4 by Materials Project

Cs2MnZr(MoO4)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six MoO4 tetrahedra, a faceface with one ZrO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of Cs–O bond distances ranging from 3.31–3.50 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. There are two shorter (2.08 Å) and four longer (2.12 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 MnO6 octahedra, corners with two equivalent ZrO6 octahedra, and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 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, corners with two equivalent MnO6 octahedra, and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. There are four shorter (2.16 Å) and two longer (2.18 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗