Materials Data on In(HO)3 by Materials Project

Dataset · Fri May 30 04:00:00 EDT 2014

DOI:https://doi.org/10.17188/1290952· OSTI ID:1290952

In(OH)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two hydrogen hydrate molecules and one In2(HO)5 framework. In the In2(HO)5 framework, there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to three H1+ and six O2- atoms. There are a spread of In–H bond distances ranging from 2.06–2.21 Å. There are a spread of In–O bond distances ranging from 2.21–2.84 Å. In the second In3+ site, In3+ is bonded in a 9-coordinate geometry to five H1+ and four O2- atoms. There are a spread of In–H bond distances ranging from 2.05–2.34 Å. There are a spread of In–O bond distances ranging from 2.11–2.73 Å. In the third In3+ site, In3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (2.06 Å) In–O bond length. In the fourth In3+ site, In3+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The In–H bond length is 1.64 Å. There is one shorter (1.11 Å) and one longer (1.64 Å) In–O bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.50 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two In3+ and one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one In3+ and one O2- atom. The H–O bond length is 1.41 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one In3+ and one O2- atom. The H–O bond length is 0.57 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one In3+ and two O2- atoms. There is one shorter (0.92 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.37 Å. In the seventh H1+ site, H1+ is bonded in a 1-coordinate geometry to one In3+ and one O2- atom. The H–O bond length is 1.58 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two In3+ and one O2- atom. The H–O bond length is 0.94 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.52 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one In3+ and one O2- atom. The H–O bond length is 1.45 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one In3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two In3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one In3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one In3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two In3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two In3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and two H1+ 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: 1290952
• Report Number(s): mp-757982
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-In-O
In(HO)3
crystal structure