Materials Data on RbAlAs2O7 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269452· OSTI ID:1269452

RbAlAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.34 Å. In the second Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with six AsO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Rb–O bond distances ranging from 2.91–3.23 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one RbO8 hexagonal bipyramid, corners with six AsO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, corners with three equivalent AlO6 octahedra, a cornercorner with one AsO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with three equivalent AlO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Al3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Al3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Al3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one As5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1269452
• Report Number(s): mp-556630
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-As-O-Rb
RbAlAs2O7
crystal structure