Materials Data on Nd2Mn3(SbS3)4 by Materials Project
Nd2Mn3(SbS3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–2.99 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with four equivalent MnS6 octahedra, and edges with three equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Mn–S bond distances ranging from 2.46–2.75 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent MnS6 octahedra, edges with two equivalent MnS6 octahedra, and edges with four equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.44 Å) and four longer (2.67 Å) Mn–S bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent MnS6 octahedra, corners with two equivalent SbS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with two equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 7–48°. There are a spread of Sb–S bond distances ranging from 2.50–2.92 Å. In the second Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent MnS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with two equivalent MnS6 octahedra, and edges with two equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Sb–S bond distances ranging from 2.55–3.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Nd3+, two equivalent Mn2+, and one Sb3+ atom to form distorted SNd2Mn2Sb trigonal bipyramids that share corners with two equivalent SNd2Mn2Sb square pyramids, corners with four SNd2Mn2Sb trigonal bipyramids, corners with three equivalent SNdSb3 trigonal pyramids, an edgeedge with one SNd2Mn2Sb square pyramid, and edges with six SNd2Mn2Sb trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent Sb3+ atoms to form distorted SNd3Sb2 trigonal bipyramids that share corners with four equivalent SNd2Mn2Sb square pyramids, corners with two equivalent SNd2Mn2Sb trigonal bipyramids, a cornercorner with one SNdSb3 trigonal pyramid, an edgeedge with one SNd2Mn2Sb square pyramid, edges with seven SNd2Mn2Sb trigonal bipyramids, and edges with two equivalent SNdSb3 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Nd3+ and three Sb3+ atoms to form distorted SNdSb3 trigonal pyramids that share corners with two equivalent SMn3Sb2 square pyramids, corners with four SNd2Mn2Sb trigonal bipyramids, corners with two equivalent SNdSb3 trigonal pyramids, edges with three SNd2Mn2Sb square pyramids, and edges with two equivalent SNd3Sb2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to two equivalent Nd3+, two equivalent Mn2+, and one Sb3+ atom to form distorted SNd2Mn2Sb square pyramids that share corners with two equivalent SMn3Sb2 square pyramids, corners with six SNd2Mn2Sb trigonal bipyramids, edges with five SNd2Mn2Sb square pyramids, edges with two SNd2Mn2Sb trigonal bipyramids, and edges with two equivalent SNdSb3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three equivalent Mn2+ and two equivalent Sb3+ atoms to form distorted SMn3Sb2 square pyramids that share corners with two equivalent SNd2Mn2Sb square pyramids, corners with two equivalent SNdSb3 trigonal pyramids, edges with seven SNd2Mn2Sb square pyramids, and an edgeedge with one SNdSb3 trigonal 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:
- 1743623
- Report Number(s):
- mp-1192080
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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