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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(NdS2)2 by Materials Project

Ba(NdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent BaS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (3.08 Å) and four longer (3.24 Å) Ba–S bond lengths. Nd3+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.87–3.24 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9(NdS6)2 by Materials Project

Ba9(NdS6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with two NdS6 octahedra, corners with three BaS6 octahedra, edges with two NdS6 octahedra, and edges with nine BaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ba–S bond distances ranging from 3.05–3.30 Å. In the second Ba2+ site, Ba2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BaS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ba–S bond distances ranging from 3.18–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with two NdS6 octahedra, corners with three BaS6 octahedra, edges with two NdS6 octahedra, and edges with nine BaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ba–S bond distances ranging from 3.06–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with two NdS6 octahedra, corners with three BaS6 octahedra, edges with two NdS6 octahedra, and edges with nine BaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ba–S bond distances ranging from 3.05–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with two NdS6 octahedra, corners with three BaS6 octahedra, edges with two NdS6 octahedra, and edges with nine BaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ba–S bond distances ranging from 3.06–3.30 Å. In the sixth Ba2+ site, Ba2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (3.20 Å) and two longer (3.21 Å) Ba–S bond lengths. In the seventh Ba2+ site, Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with two NdS6 octahedra, corners with three BaS6 octahedra, edges with two NdS6 octahedra, and edges with nine BaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ba–S bond distances ranging from 3.06–3.30 Å. In the eighth Ba2+ site, Ba2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (3.20 Å) and two longer (3.21 Å) Ba–S bond lengths. In the ninth Ba2+ site, Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with two NdS6 octahedra, corners with three BaS6 octahedra, edges with two NdS6 octahedra, and edges with nine BaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ba–S bond distances ranging from 3.05–3.30 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with six BaS6 octahedra, edges with three equivalent NdS6 octahedra, and edges with six BaS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Nd–S bond lengths are 2.93 Å. In the second Nd3+ site, Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with six BaS6 octahedra, edges with three equivalent NdS6 octahedra, and edges with six BaS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Nd–S bond lengths are 2.93 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+ and two Nd3+ atoms to form SBa3Nd2 square pyramids that share corners with three SBa6 octahedra, corners with six SBa3Nd2 square pyramids, edges with three SBa6 octahedra, and edges with five SBa3Nd2 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the second S2- site, S2- is bonded to six Ba2+ atoms to form SBa6 octahedra that share corners with three SBa6 octahedra, corners with three SBa3Nd2 square pyramids, edges with nine SBa6 octahedra, and edges with three SBa3Nd2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to three Ba2+ and two Nd3+ atoms to form SBa3Nd2 square pyramids that share corners with three SBa6 octahedra, corners with six SBa3Nd2 square pyramids, edges with three SBa6 octahedra, and edges with five SBa3Nd2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth S2- site, S2- is bonded to six Ba2+ atoms to form SBa6 octahedra that share corners with three SBa6 octahedra, corners with three SBa3Nd2 square pyramids, edges with nine SBa6 octahedra, and edges with three SBa3Nd2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth S2- site, S2- is bonded to six Ba2+ atoms to form SBa6 octahedra that share corners with three SBa6 octahedra, corners with three SBa3Nd2 square pyramids, edges with nine SBa6 octahedra, and edges with three SBa3Nd2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth S2- site, S2- is bonded to three Ba2+ and two Nd3+ atoms to form SBa3Nd2 square pyramids that share corners with three SBa6 octahedra, corners with six SBa3Nd2 square pyramids, edges with three SBa6 octahedra, and edges with five SBa3Nd2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the seventh S2- site, S2- is bonded to three Ba2+ and two Nd3+ atoms to form SBa3Nd2 square pyramids that share corners with three SBa6 octahedra, corners with six SBa3Nd2 square pyramids, edges with three SBa6 octahedra, and edges with five SBa3Nd2 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth S2- site, S2- is bonded to six Ba2+ atoms to form SBa6 octahedra that share corners with three SBa6 octahedra, corners with three SBa3Nd2 square pyramids, edges with nine SBa6 octahedra, and edges with three SBa3Nd2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth S2- site, S2- is bonded to six Ba2+ atoms to form SBa6 octahedra that share corners with three SBa6 octahedra, corners with three SBa3Nd2 square pyramids, edges with nine SBa6 octahedra, and edges with three SBa3Nd2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth S2- site, S2- is bonded to three Ba2+ and two Nd3+ atoms to form SBa3Nd2 square pyramids that share corners with three SBa6 octahedra, corners with six SBa3Nd2 square pyramids, edges with three SBa6 octahedra, and edges with five SBa3Nd2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the eleventh S2- site, S2- is bonded to six Ba2+ atoms to form SBa6 octahedra that share corners with three SBa6 octahedra, corners with three SBa3Nd2 square pyramids, edges with nine SBa6 octahedra, and edges with three SBa3Nd2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth S2- site, S2- is bonded to three Ba2+ and two Nd3+ atoms to form SBa3Nd2 square pyramids that share corners with three SBa6 octahedra, corners with six SBa3Nd2 square pyramids, edges with three SBa6 octahedra, and edges with five SBa3Nd2 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(NdS2)2 by Materials Project

Ba(NdS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.42 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.39 Å. In the second Nd3+ site, Nd3+ is bonded to six S2- atoms to form edge-sharing NdS6 octahedra. There are a spread of Nd–S bond distances ranging from 2.77–2.95 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four Nd3+ atoms to form distorted SBa2Nd4 octahedra that share corners with four equivalent SBa2Nd3 square pyramids, edges with four equivalent SBa2Nd4 octahedra, and a faceface with one SBa2Nd3 square pyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form distorted SBa2Nd3 square pyramids that share corners with four equivalent SBa2Nd4 octahedra, edges with four equivalent SBa2Nd3 square pyramids, and a faceface with one SBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 56–62°.

36 MATERIALS SCIENCE↗