Materials Data on Nd3CrS6 by Materials Project
Nd3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–3.08 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.86–3.16 Å. In the third Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent NdS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Nd–S bond distances ranging from 2.80–2.93 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent NdS7 pentagonal bipyramids. There are two shorter (2.42 Å) and four longer (2.51 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NdS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.35 Å) and four longer (2.52 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Nd3+ and one Cr3+ atom to form distorted SNd3Cr trigonal pyramids that share corners with four SNd5 trigonal bipyramids, corners with three equivalent SNd3Cr trigonal pyramids, and a faceface with one SNd5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four equivalent SNd4Cr trigonal bipyramids, corners with two equivalent SNd3Cr trigonal pyramids, edges with three SNd5 trigonal bipyramids, and a faceface with one SNd3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Nd3+ and one Cr3+ atom to form distorted SNd4Cr trigonal bipyramids that share corners with five SNd5 trigonal bipyramids, corners with two equivalent SNd3Cr trigonal pyramids, and edges with three SNd5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Cr3+ atoms.
- 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:
- 1663942
- Report Number(s):
- mp-1210093
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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