Materials Data on MnCd(GaSe2)4 by Materials Project
MnCd(GaSe2)4 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Mn–Se bond lengths are 2.57 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Cd–Se bond lengths are 2.67 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, and corners with four GaSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ga–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1695349
- Report Number(s):
- mp-1221886
- Country of Publication:
- United States
- Language:
- English
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