Materials Data on Ba14MnSb11 by Materials Project
Ba14MnSb11 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are fifteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.73- atoms to form BaSb6 octahedra that share corners with eight BaSb6 octahedra, a cornercorner with one BaSb6 pentagonal pyramid, corners with two equivalent MnSb4 tetrahedra, and faces with two BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Ba–Sb bond distances ranging from 3.47–3.83 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.73- atoms to form distorted BaSb6 octahedra that share corners with four BaSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, edges with two BaSb6 octahedra, faces with two BaSb6 octahedra, and a faceface with one BaSb6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Ba–Sb bond distances ranging from 3.54–3.74 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.73- atoms to form distorted BaSb6 octahedra that share corners with four BaSb6 octahedra, a cornercorner with one BaSb6 pentagonal pyramid, corners with two equivalent MnSb4 tetrahedra, edges with two BaSb6 octahedra, faces with two BaSb6 octahedra, and a faceface with one BaSb6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Ba–Sb bond distances ranging from 3.53–3.74 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Ba–Sb bond distances ranging from 3.51–4.14 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Ba–Sb bond distances ranging from 3.47–4.05 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb+2.73- atoms to form distorted BaSb6 octahedra that share corners with four BaSb6 octahedra, corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent MnSb4 tetrahedra, edges with two BaSb6 octahedra, faces with two BaSb6 octahedra, and a faceface with one BaSb6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Ba–Sb bond distances ranging from 3.54–3.74 Å. In the seventh Ba2+ site, Ba2+ is bonded to six Sb+2.73- atoms to form distorted BaSb6 pentagonal pyramids that share corners with eight BaSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, and faces with four BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 23–79°. There are a spread of Ba–Sb bond distances ranging from 3.48–4.04 Å. In the eighth Ba2+ site, Ba2+ is bonded to six Sb+2.73- atoms to form BaSb6 octahedra that share corners with eight BaSb6 octahedra, corners with four equivalent BaSb6 pentagonal pyramids, corners with two equivalent MnSb4 tetrahedra, and faces with two equivalent BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are two shorter (3.47 Å) and four longer (3.80 Å) Ba–Sb bond lengths. In the ninth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Ba–Sb bond distances ranging from 3.52–4.16 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Ba–Sb bond distances ranging from 3.48–4.04 Å. In the eleventh Ba2+ site, Ba2+ is bonded to six Sb+2.73- atoms to form BaSb6 octahedra that share corners with eight BaSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, faces with two equivalent BaSb6 octahedra, and faces with two equivalent BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Ba–Sb bond distances ranging from 3.48–3.79 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to six Sb+2.73- atoms. There are a spread of Ba–Sb bond distances ranging from 3.51–4.17 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Ba–Sb bond distances ranging from 3.50–4.14 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–4.03 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to six Sb+2.73- atoms to form distorted BaSb6 octahedra that share corners with four BaSb6 octahedra, corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent MnSb4 tetrahedra, edges with two BaSb6 octahedra, and faces with two BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ba–Sb bond distances ranging from 3.53–3.74 Å. Mn2+ is bonded to four Sb+2.73- atoms to form MnSb4 tetrahedra that share corners with twelve BaSb6 octahedra and an edgeedge with one BaSb6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–49°. There are three shorter (2.82 Å) and one longer (2.83 Å) Mn–Sb bond lengths. There are eleven inequivalent Sb+2.73- sites. In the first Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to eight Ba2+ atoms. In the second Sb+2.73- site, Sb+2.73- is bonded in a 8-coordinate geometry to seven Ba2+ and one Mn2+ atom. In the third Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to eight Ba2+ atoms. In the fourth Sb+2.73- site, Sb+2.73- is bonded in a 1-coordinate geometry to seven Ba2+ and one Mn2+ atom. In the fifth Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to eight Ba2+ atoms. In the sixth Sb+2.73- site, Sb+2.73- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the seventh Sb+2.73- site, Sb+2.73- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.73- atom. The Sb–Sb bond length is 3.21 Å. In the eighth Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to eight Ba2+ atoms. In the ninth Sb+2.73- site, Sb+2.73- is bonded in a 1-coordinate geometry to seven Ba2+ and one Mn2+ atom. In the tenth Sb+2.73- site, Sb+2.73- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.73- atom. In the eleventh Sb+2.73- site, Sb+2.73- is bonded in a 1-coordinate geometry to seven Ba2+ and one Mn2+ atom.
- 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:
- 1263381
- Report Number(s):
- mp-532211
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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