Materials Data on Mg(InSe2)2 by Materials Project

Dataset · Wed Feb 06 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1711103· OSTI ID:1711103

Mg(InSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six Se2- atoms to form distorted MgSe6 pentagonal pyramids that share corners with four equivalent InSe6 octahedra, corners with two equivalent MgSe6 pentagonal pyramids, corners with two equivalent InSe6 pentagonal pyramids, edges with two equivalent InSe6 octahedra, edges with two equivalent MgSe6 pentagonal pyramids, and faces with two equivalent InSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Mg–Se bond distances ranging from 2.59–2.99 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form distorted InSe6 octahedra that share corners with two equivalent InSe6 pentagonal pyramids, corners with four equivalent MgSe6 pentagonal pyramids, edges with two equivalent InSe6 octahedra, edges with two equivalent MgSe6 pentagonal pyramids, and faces with two equivalent InSe6 pentagonal pyramids. There are a spread of In–Se bond distances ranging from 2.71–2.99 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 pentagonal pyramids that share corners with two equivalent InSe6 octahedra, corners with two equivalent MgSe6 pentagonal pyramids, corners with two equivalent InSe6 pentagonal pyramids, edges with two equivalent InSe6 pentagonal pyramids, faces with two equivalent InSe6 octahedra, and faces with two equivalent MgSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 68°. There are a spread of In–Se bond distances ranging from 2.80–3.10 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mg2+ and three In3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Mg2+ and two In3+ atoms to form distorted SeMg3In2 square pyramids that share corners with two equivalent SeMg3In2 square pyramids, corners with three equivalent SeMgIn4 trigonal bipyramids, edges with two equivalent SeMg3In2 square pyramids, and edges with two equivalent SeMgIn4 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and four In3+ atoms to form distorted SeMgIn4 trigonal bipyramids that share corners with three equivalent SeMg3In2 square pyramids, corners with two equivalent SeMgIn4 trigonal bipyramids, edges with two equivalent SeMg3In2 square pyramids, and edges with two equivalent SeMgIn4 trigonal bipyramids.

• 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: 1711103
• Report Number(s): mp-1232400
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Mg-Se
Mg(InSe2)2
crystal structure