Materials Data on In2P3H3O10 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1689462· OSTI ID:1689462

In2P3H3O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PHO3 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.27 Å. In the second In1+ site, In1+ is bonded to six O2- atoms to form InO6 octahedra that share corners with five PHO3 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.28 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. The P–H bond length is 1.40 Å. There is two shorter (1.53 Å) and one longer (1.58 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one In1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two In1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one In1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two In1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In1+ and one P5+ 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: 1689462
• Report Number(s): mp-1212229
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-In-O-P
In2P3H3O10
crystal structure