Materials Data on BaMnSnSe4 by Materials Project
BaMnSnSe4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are six shorter (3.44 Å) and two longer (3.45 Å) Ba–Se bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are six shorter (3.44 Å) and two longer (3.45 Å) Ba–Se bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.47 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.53–2.59 Å. In the second Mn2+ site, Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.52–2.59 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and an edgeedge with one MnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.59 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and an edgeedge with one MnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.59 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ 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:
- 1662157
- Report Number(s):
- mp-1204333
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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