Materials Data on Nd2H6Se7O20 by Materials Project
Nd2H6Se7O20 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.64 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth 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 seven inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.87 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.90 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.85 Å) Se–O bond length. In the fifth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. In the sixth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. In the seventh Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.67 Å) and two longer (1.79 Å) Se–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two Se4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one H1+, and one Se4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one H1+, and one Se4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Se4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se4+ 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:
- 1674435
- Report Number(s):
- mp-1204742
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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