Title: Materials Data on Mg16Si8HO32 by Materials Project

Abstract

Mg16Si8HO32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. Inmore » the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Mg–O bond distances ranging from 2.09–2.30 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Mg–O bond distances ranging from 2.08–2.29 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 2.04–2.25 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Mg–O bond distances ranging from 2.10–2.28 Å. In the twelfth Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 1.97 Å. There are a spread of Mg–O bond distances ranging from 1.93–2.28 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Mg–O bond distances ranging from 2.11–2.24 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Mg–O bond distances ranging from 2.06–2.25 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. H is bonded in a distorted single-bond geometry to one Mg and one O atom. The H–O bond length is 1.04 Å. There are thirty-one inequivalent O sites. In the first O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the second O site, O is bonded in a 4-coordinate geometry to three Mg and one Si atom. In the third O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the fourth O site, O is bonded in a distorted trigonal pyramidal geometry to three Mg and one Si atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. The O–Mg bond length is 2.14 Å. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. The O–Mg bond length is 2.20 Å. In the sixteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si tetrahedra. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Mg, one Si, and one H atom. In the eighteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the nineteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. The O–Mg bond length is 2.15 Å. In the thirty-first O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids.« less

Authors:

The Materials Project

Publication Date:

2020-04-30

Other Number(s):

mp-541550

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; Mg16Si8HO32; H-Mg-O-Si

OSTI Identifier:

1265152

DOI:

https://doi.org/10.17188/1265152