Materials Data on Mg6Si5 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1723443· OSTI ID:1723443

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form distorted MgSi5 trigonal bipyramids that share corners with five MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, edges with five MgSi4 tetrahedra, and edges with five MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.90–3.04 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.13 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.14 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.05 Å. In the fifth Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form distorted MgSi5 trigonal bipyramids that share corners with two equivalent MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, edges with two equivalent MgSi4 tetrahedra, and edges with three MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.79–3.03 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.20 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.51–2.94 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.18 Å. In the ninth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with seven MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, an edgeedge with one MgSi4 tetrahedra, and edges with five MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.69–2.74 Å. In the tenth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with four MgSi4 tetrahedra, corners with five MgSi5 trigonal bipyramids, edges with two equivalent MgSi4 tetrahedra, and edges with three MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.68–2.77 Å. In the eleventh Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form distorted MgSi5 trigonal bipyramids that share corners with seven MgSi4 tetrahedra, edges with four MgSi4 tetrahedra, and edges with four MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.80–3.05 Å. In the twelfth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with five MgSi4 tetrahedra, corners with seven MgSi5 trigonal bipyramids, edges with three MgSi4 tetrahedra, and edges with three MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.67–2.85 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.58 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+2.40- atoms. There are one shorter (2.29 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to nine Mg2+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.44 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.53 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. Both Si–Si bond lengths are 2.38 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to six Mg2+ and two equivalent Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four Mg2+ and four Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to nine Mg2+ atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+2.40- atom.

• 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: 1723443
• Report Number(s): mp-1073910
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
Mg6Si5
crystal structure