Materials Data on Ta3S2 by Materials Project
Ta3S2 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a bent 150 degrees geometry to two equivalent Ta and two equivalent S atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Ta–Ta bond lengths. Both Ta–S bond lengths are 2.46 Å. In the second Ta site, Ta is bonded to twelve Ta atoms to form TaTa12 cuboctahedra that share corners with two equivalent TaTa12 cuboctahedra, corners with twelve STa4 trigonal pyramids, edges with four STa4 trigonal pyramids, faces with two equivalent TaTa12 cuboctahedra, and faces with four STa4 trigonal pyramids. There are a spread of Ta–Ta bond distances ranging from 2.83–2.96 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to two equivalent Ta and three S atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.55 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to two equivalent Ta and four S atoms. There are a spread of Ta–S bond distances ranging from 2.45–2.73 Å. There are two inequivalent S sites. In the first S site, S is bonded to four Ta atoms to form distorted STa4 trigonal pyramids that share corners with three equivalent TaTa12 cuboctahedra, corners with nine STa4 trigonal pyramids, an edgeedge with one TaTa12 cuboctahedra, an edgeedge with one STa4 trigonal pyramid, and a faceface with one TaTa12 cuboctahedra. In the second S site, S is bonded to four Ta atoms to form distorted STa4 trigonal pyramids that share corners with three equivalent TaTa12 cuboctahedra, corners with eight STa4 trigonal pyramids, an edgeedge with one TaTa12 cuboctahedra, and a faceface with one TaTa12 cuboctahedra.
- 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:
- 1193021
- Report Number(s):
- mp-1826
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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