Materials Data on Cd3H18S4N2O21 by Materials Project
Cd3NH14S4O21NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one Cd3NH14S4O21 framework. In the Cd3NH14S4O21 framework, there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share a cornercorner with one CdO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cd–O bond distances ranging from 2.28–2.43 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share a cornercorner with one CdO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cd–O bond distances ranging from 2.28–2.36 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.39 Å. N5+ is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ and one O2- atom. The H–O bond length is 1.68 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 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 0.98 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the fourth S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one S2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Cd2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and 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:
- 1753116
- Report Number(s):
- mp-1202482
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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