Materials Data on Na3Nd5Cl15 by Materials Project
Na3Nd5Cl15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.89–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.84–3.38 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.88–3.03 Å. There are five inequivalent Nd+2.40+ sites. In the first Nd+2.40+ site, Nd+2.40+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.87–3.18 Å. In the second Nd+2.40+ site, Nd+2.40+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.92–3.17 Å. In the third Nd+2.40+ site, Nd+2.40+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.91–3.17 Å. In the fourth Nd+2.40+ site, Nd+2.40+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.87–3.17 Å. In the fifth Nd+2.40+ site, Nd+2.40+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.90–3.16 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the second Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the third Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the fifth Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Nd+2.40+ atoms. In the eleventh Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the fourteenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the fifteenth Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra.
- 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:
- 1282520
- Report Number(s):
- mp-674645
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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