Title: Materials Data on Na3Ca2Mg10Si16(O11F)4 by Materials Project

Abstract

Na3Ca2Mg10Si16(O11F)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.63 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Na–O bond distances ranging from 2.35–2.62 Å. The Na–F bond length is 2.52 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to four O and one F atom. There are a spread of Na–O bond distances ranging from 2.26–2.67 Å. The Na–F bond length is 2.28 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.69 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.51 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to fourmore » O and one F atom to form distorted MgO4F trigonal bipyramids that share a cornercorner with one SiO6 octahedra, corners with two SiO4 tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mg–O bond distances ranging from 1.94–2.29 Å. The Mg–F bond length is 2.15 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Mg–O bond distances ranging from 1.95–2.48 Å. The Mg–F bond length is 2.12 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Mg–O bond distances ranging from 1.93–2.54 Å. The Mg–F bond length is 2.26 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share a cornercorner with one SiO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO4 tetrahedra, corners with three SiO4 tetrahedra, and corners with two SiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Mg–O bond distances ranging from 2.02–2.15 Å. In the fifth Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with four SiO4 tetrahedra and a cornercorner with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.95–2.14 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.68 Å. In the seventh Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share a cornercorner with one SiO6 octahedra, corners with two SiO3F tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with two SiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mg–O bond distances ranging from 1.97–2.33 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.65 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.51 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.62 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one SiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the third Si site, Si is bonded to three O and one F atom to form SiO3F tetrahedra that share a cornercorner with one MgO5 square pyramid and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.64 Å. The Si–F bond length is 1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO3F tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one MgO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si site, Si is bonded to three O and one F atom to form corner-sharing SiO3F tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. The Si–F bond length is 1.70 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one MgO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and a cornercorner with one SiO3F tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.77 Å. In the eighth Si site, Si is bonded to five O atoms to form SiO5 trigonal bipyramids that share a cornercorner with one MgO5 square pyramid, corners with two SiO4 tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, corners with two MgO4F trigonal bipyramids, and an edgeedge with one SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.64–1.81 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra, a cornercorner with one MgO4F trigonal bipyramid, and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. In the tenth Si site, Si is bonded to three O and one F atom to form SiO3F tetrahedra that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. The Si–F bond length is 1.66 Å. In the eleventh Si site, Si is bonded to five O atoms to form corner-sharing SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.65–1.91 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the thirteenth Si site, Si is bonded to five O atoms to form SiO5 trigonal bipyramids that share a cornercorner with one MgO5 square pyramid, a cornercorner with one SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.69–1.83 Å. In the fourteenth Si site, Si is bonded to three O and one F atom to form SiO3F tetrahedra that share corners with two SiO4 tetrahedra and a cornercorner with one MgO4F trigonal bipyramid. There is one shorter (1.60 Å) and two longer (1.66 Å) Si–O bond length. The Si–F bond length is 1.62 Å. In the fifteenth Si site, Si is bonded to six O atoms to form distorted SiO6 octahedra that share a cornercorner with one MgO5 square pyramid, corners with two SiO4 tetrahedra, corners with two MgO4F trigonal bipyramids, and edges with two SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.70–2.11 Å. In the sixteenth Si site, Si is bonded in a see-saw-like geometry to four O atoms. There is two shorter (1.73 Å) and two longer (1.81 Å) Si–O bond length. There are forty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Si atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Ca, one Mg, one Si, and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded in a distorted T-shaped geometry to one Mg and two Si atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Na, two Mg, and one Si atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Mg and two Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Mg and two Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two Mg and one Si atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Mg and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Mg, and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Mg and two Si atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Mg and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Mg and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Mg and two Si atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Si atoms. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one O atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the twenty-fourth O site, O is bonded in a distorted tetrahedral geometry to two Mg and two Si atoms. In the twenty-fifth O site, O is bonded in a T-shaped geometry to three Si atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Mg, and one Si atom. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to one Na, one Mg, and two Si atoms. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Mg, and one Si atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to one Na, one Mg, and two Si atoms. In the thirtieth O site, O is bonded in a distorted T-shaped geometry to one Mg and two Si atoms. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one Si atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Mg and one Si atom. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the thirty-fourth O site, O is bonded in a distorted T-shaped geometry to one Mg and two Si atoms. In the thirty-fifth O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Si atom. In the thirty-sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, one Mg, and two Si atoms. In the thirty-seventh O site, O is bonded in a 1-coordinate geometry to one Na, three Mg, and one Si atom. In the thirty-eighth O site, O is bonded in a 1-coordinate« less

Authors:

The Materials Project

Publication Date:

Fri Jan 11 00:00:00 EST 2019

Other Number(s):

mp-1173853

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; Na3Ca2Mg10Si16(O11F)4; Ca-F-Mg-Na-O-Si

OSTI Identifier:

1667200

DOI:

https://doi.org/10.17188/1667200