Materials Data on RbInAs2O7 by Materials Project
RbInAs2O7 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 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.08 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.53 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.17–2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.22 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one In3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one In3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one In3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one In3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one In3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one In3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one In3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one As5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1270222
- Report Number(s):
- mp-558208
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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