Materials Data on Ba3(SnP2)2 by Materials Project
Ba3(SnP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Ba–P bond distances ranging from 3.21–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ba–P bond distances ranging from 3.29–3.48 Å. In the third Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ba–P bond distances ranging from 3.27–3.50 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.57–2.61 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.52–2.64 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ba2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 8–93°. In the second P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of corner and edge-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–94°. In the third P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of corner and edge-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–82°. In the fourth P3- site, P3- is bonded to four Ba2+ and two equivalent Sn3+ atoms to form a mixture of corner and edge-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 7–94°.
- 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:
- 1272799
- Report Number(s):
- mp-601867
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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