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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KGePCO7 by Materials Project

KGeCPO7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one KGeCPO7 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 1-coordinate geometry to one O2- atom. The K–O bond length is 2.56 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.89–1.94 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.35 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Ge4+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ge4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ge4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3GePCO7 by Materials Project

K3GeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.85 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with two equivalent KO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, an edgeedge with one KO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one KO7 pentagonal bipyramid. There are a spread of K–O bond distances ranging from 2.69–3.01 Å. Ge4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ge–O bond distances ranging from 2.18–2.65 Å. C2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent KO7 pentagonal bipyramids and edges with two equivalent KO7 pentagonal bipyramids. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ge4+, and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ge4+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ge4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ge4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Ge4+, and one P5+ atom.

36 MATERIALS SCIENCE↗