Materials Data on Na2SmCl5 by Materials Project
Na2SmCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.99–3.27 Å. Sm3+ is bonded to seven Cl1- atoms to form distorted edge-sharing SmCl7 pentagonal bipyramids. There are a spread of Sm–Cl bond distances ranging from 2.73–2.83 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one Sm3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Sm3+ atoms to form distorted ClNa2Sm2 trigonal pyramids that share corners with four equivalent ClNa4Sm square pyramids, corners with two equivalent ClNa4Sm trigonal bipyramids, corners with six equivalent ClNa2Sm2 trigonal pyramids, an edgeedge with one ClNa4Sm square pyramid, edges with two equivalent ClNa4Sm trigonal bipyramids, and an edgeedge with one ClNa2Sm2 trigonal pyramid. In the third Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Sm3+ atom to form distorted ClNa4Sm square pyramids that share corners with four equivalent ClNa4Sm trigonal bipyramids, corners with eight equivalent ClNa2Sm2 trigonal pyramids, edges with two equivalent ClNa4Sm square pyramids, an edgeedge with one ClNa4Sm trigonal bipyramid, edges with two equivalent ClNa2Sm2 trigonal pyramids, and a faceface with one ClNa4Sm trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Sm3+ atom to form distorted ClNa4Sm trigonal bipyramids that share corners with four equivalent ClNa4Sm square pyramids, corners with four equivalent ClNa4Sm trigonal bipyramids, corners with four equivalent ClNa2Sm2 trigonal pyramids, an edgeedge with one ClNa4Sm square pyramid, edges with four equivalent ClNa2Sm2 trigonal pyramids, and a faceface with one ClNa4Sm square pyramid.
- 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:
- 1727837
- Report Number(s):
- mp-1210374
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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