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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Zr by Materials Project

K2Zr crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to six equivalent K and five equivalent Zr atoms to form a mixture of face and corner-sharing KK6Zr5 trigonal bipyramids. There are four shorter (4.26 Å) and two longer (4.32 Å) K–K bond lengths. There are a spread of K–Zr bond distances ranging from 3.79–3.93 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight K and six equivalent Zr atoms. Both K–K bond lengths are 3.93 Å. There are four shorter (4.26 Å) and two longer (4.31 Å) K–Zr bond lengths. Zr is bonded in a 5-coordinate geometry to eleven K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zr(SiO3)3 by Materials Project

K2ZrSi3O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.28 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Zr–O bond lengths are 2.12 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zr(PO4)2 by Materials Project

Zr(KPO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.03 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom.

36 MATERIALS SCIENCE↗