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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KGePO5 by Materials Project

KGePO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two 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 2.66–3.14 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 2.65–3.34 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ge–O bond distances ranging from 1.84–2.06 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ge–O bond distances ranging from 1.83–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ge4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ge4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ge4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ge4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ge4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ge4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ge4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ge4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGe2(PO4)3 by Materials Project

KGe2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six equivalent GeO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent GeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are six shorter (2.63 Å) and six longer (3.23 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six equivalent GeO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent GeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are six shorter (2.77 Å) and six longer (3.32 Å) K–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three equivalent KO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one KO12 cuboctahedra. There is three shorter (1.88 Å) and three longer (1.91 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three equivalent KO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one KO12 cuboctahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Ge–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GeO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 32–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ge4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ge4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Ge4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ge4+, and one P5+ atom.

36 MATERIALS SCIENCE↗