Materials Data on In(BO2)5 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1718154· OSTI ID:1718154

In(BO2)5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. In is bonded to six O atoms to form InO6 octahedra that share corners with twelve BO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.19–2.24 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with four BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with four BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.47 Å) B–O bond length. There are five 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 trigonal planar geometry to one In and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one In and two B atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one In and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

• 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: 1718154
• Report Number(s): mp-1188835
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-In-O
In(BO2)5
crystal structure