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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CdGePO7 by Materials Project

CdGePO7 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with two equivalent GeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cd–O bond distances ranging from 2.29–2.36 Å. Ge is bonded to six O atoms to form GeO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with two equivalent GeO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ge–O bond distances ranging from 1.86–1.94 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one Ge atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ge atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ge and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5Ge(PO6)2 by Materials Project

Cd5Ge(PO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.50 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.65 Å. In the third Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.84 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.86 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.92 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cd2+ and one Ge4+ atom to form distorted corner-sharing OCd3Ge tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded to three Cd2+ and one Ge4+ atom to form distorted corner-sharing OCd3Ge tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Cd2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom.

36 MATERIALS SCIENCE↗