Title: Materials Data on Ba3Sr2Ca4Mg3(SiO4)6 by Materials Project

Abstract

Ba3Sr2Ca4Mg3(SiO4)6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six SiO4 tetrahedra, edges with three equivalent CaO4 trigonal pyramids, and faces with two MgO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.19 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six SiO4 tetrahedra, edges with three equivalent CaO4 trigonal pyramids, and faces with two MgO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.19 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six SiO4 tetrahedra, and faces with two MgO6 octahedra. There are six shorter (2.81 Å) and six longer (3.19 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are amore » spread of Sr–O bond distances ranging from 2.38–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.89 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.26 Å) and three longer (2.42 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to four O2- atoms to form distorted CaO4 trigonal pyramids that share corners with three equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 83°. There are one shorter (2.28 Å) and three longer (2.41 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form distorted CaO4 trigonal pyramids that share corners with three equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 84°. There are one shorter (2.28 Å) and three longer (2.44 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.24 Å) and three longer (2.45 Å) Ca–O bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, corners with three equivalent CaO4 trigonal pyramids, and faces with two BaO12 cuboctahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, corners with three equivalent CaO4 trigonal pyramids, and faces with two BaO12 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and faces with two BaO12 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.13 Å) Mg–O bond lengths. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent CaO4 trigonal pyramids, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent CaO4 trigonal pyramids, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 24°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 23°. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra, a cornercorner with one CaO4 trigonal pyramid, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra, a cornercorner with one CaO4 trigonal pyramid, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ca2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Ca2+, one Mg2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, one Ca2+, one Mg2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, one Ca2+, one Mg2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, two equivalent Sr2+, one Mg2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, two equivalent Sr2+, one Mg2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Ca2+, one Mg2+, and one Si4+ atom.« less

Authors:

The Materials Project

Publication Date:

Fri May 01 00:00:00 EDT 2020

Other Number(s):

mp-1228617

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Ba3Sr2Ca4Mg3(SiO4)6; Ba-Ca-Mg-O-Si-Sr

OSTI Identifier:

1746621

DOI:

https://doi.org/10.17188/1746621