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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3B(SeO4)3 by Materials Project

Rb3B(SeO4)3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.51 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.28 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SeO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.52 Å) B–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.65–1.80 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbB2Se3O10 by Materials Project

RbB2Se3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.38 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.53 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.79 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.72 Å) and two longer (1.78 Å) Se–O bond length. In the third Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.77 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Rb and one Se atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Rb, one B, and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one B and one Se atom.

36 MATERIALS SCIENCE↗