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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2Sn(GeO3)3 by Materials Project

Rb2Sn(GeO3)3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.08 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Sn–O bond lengths are 2.09 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent GeO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Sn–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.75 Å) and two longer (1.83 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sn4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sn4+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sn4+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb12Sn8GeO4 by Materials Project

Rb12Sn8GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twelve inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted single-bond geometry to five Sn and one O atom. There are a spread of Rb–Sn bond distances ranging from 3.84–4.21 Å. The Rb–O bond length is 2.84 Å. In the second Rb site, Rb is bonded in a distorted single-bond geometry to five Sn and one O atom. There are a spread of Rb–Sn bond distances ranging from 3.60–4.22 Å. The Rb–O bond length is 2.73 Å. In the third Rb site, Rb is bonded in a 3-coordinate geometry to five Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.81–4.26 Å. In the fourth Rb site, Rb is bonded in a 1-coordinate geometry to five Sn and two O atoms. There are a spread of Rb–Sn bond distances ranging from 3.90–4.20 Å. There are one shorter (3.00 Å) and one longer (3.34 Å) Rb–O bond lengths. In the fifth Rb site, Rb is bonded in a 5-coordinate geometry to three Sn and two O atoms. There are a spread of Rb–Sn bond distances ranging from 3.57–4.04 Å. There are one shorter (2.80 Å) and one longer (2.87 Å) Rb–O bond lengths. In the sixth Rb site, Rb is bonded in a 2-coordinate geometry to two Sn and three O atoms. There are one shorter (3.77 Å) and one longer (4.21 Å) Rb–Sn bond lengths. There are a spread of Rb–O bond distances ranging from 2.82–3.18 Å. In the seventh Rb site, Rb is bonded in a 6-coordinate geometry to three Sn and three O atoms. There are a spread of Rb–Sn bond distances ranging from 3.79–4.01 Å. There are a spread of Rb–O bond distances ranging from 3.04–3.27 Å. In the eighth Rb site, Rb is bonded in a 4-coordinate geometry to two Sn and two O atoms. There are one shorter (3.62 Å) and one longer (3.71 Å) Rb–Sn bond lengths. There are one shorter (2.80 Å) and one longer (2.99 Å) Rb–O bond lengths. In the ninth Rb site, Rb is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.53–4.13 Å. In the tenth Rb site, Rb is bonded in a 3-coordinate geometry to one Sn and three O atoms. The Rb–Sn bond length is 3.89 Å. There are a spread of Rb–O bond distances ranging from 2.72–2.95 Å. In the eleventh Rb site, Rb is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.73–3.93 Å. In the twelfth Rb site, Rb is bonded in a 3-coordinate geometry to one Sn and three O atoms. The Rb–Sn bond length is 4.13 Å. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to four Rb and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.05 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Rb and three Sn atoms. There are two shorter (2.97 Å) and one longer (3.00 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Rb and three Sn atoms. There are one shorter (2.93 Å) and one longer (2.96 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Rb and three Sn atoms. There are one shorter (3.01 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to five Rb and three Sn atoms. The Sn–Sn bond length is 2.99 Å. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to four Rb and three Sn atoms. The Sn–Sn bond length is 3.03 Å. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to six Rb and three Sn atoms. In the eighth Sn site, Sn is bonded in a 9-coordinate geometry to six Rb and three Sn atoms. Ge is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.80 Å) and one longer (1.81 Å) Ge–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to six Rb and one Ge atom. In the second O site, O is bonded in a distorted square pyramidal geometry to four Rb and one Ge atom. In the third O site, O is bonded in a 1-coordinate geometry to five Rb and one Ge atom. In the fourth O site, O is bonded in a 1-coordinate geometry to five Rb and one Ge atom.

36 MATERIALS SCIENCE↗