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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nd5Cl18 by Materials Project

Na3Nd5Cl18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.01 Å) and three longer (3.13 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (3.20 Å) Na–Cl bond lengths. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.88–3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.90 Å) and three longer (3.00 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.92–2.95 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Nd2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3NdCl6 by Materials Project

(Na)2NaNdCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NaNdCl6 framework. In the NaNdCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent NdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.71 Å. Nd3+ is bonded to six equivalent Cl1- atoms to form NdCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Cl bond lengths are 2.71 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Nd3+ atom.

36 MATERIALS SCIENCE↗