Materials Data on InH12S3(NO4)3 by Materials Project
In(SO4)3(NH4)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve ammonium molecules and two In(SO4)3 ribbons oriented in the (0, 0, 1) direction. In each In(SO4)3 ribbon, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2- 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:
- 1722737
- Report Number(s):
- mp-1213492
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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