Materials Data on NaCd4(GeO3)5 by Materials Project

Abstract

NaCd4(GeO3)5 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.86 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.44 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.46 Å. In the third Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.38 Å. In the fourth Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.77 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.83 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Ge atoms. In the second O site, O is bonded to three Cd and one Ge atom to form a mixture of distorted corner and edge-sharing OCd3Ge tetrahedra. In the third O site, O is bonded to three Cd and one Ge atom to form a mixture of distorted corner and edge-sharing OCd3Ge tetrahedra. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two Ge atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to three Cd and one Ge atom. In the sixth O site, O is bonded to three Cd and one Ge atom to form a mixture of distorted corner and edge-sharing OCd3Ge tetrahedra. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Cd, and two Ge atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one Ge atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and two Ge atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Ge atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Cd, and one Ge atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cd and one Ge atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cd and one Ge atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Ge atom.