Title: Materials Data on CaMg2(SO4)3 by Materials Project

Abstract

CaMg2(SO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.90 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.91 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.91 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.48 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.03 Å) and three longer (2.15 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that sharemore » corners with six SO4 tetrahedra and a faceface with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra and a faceface with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra and a faceface with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra and a faceface with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra and a faceface with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra and a faceface with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.21 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra and a faceface with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.21 Å. There are twelve inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the ninth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the tenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the eleventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the twelfth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Mg2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Mg2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Mg2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a linear geometry to one Mg2+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Mg2+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Mg2+, and one S6+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Mg2+, and one S6+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-1229186

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; CaMg2(SO4)3; Ca-Mg-O-S

OSTI Identifier:

1665424

DOI:

https://doi.org/10.17188/1665424