Title: Materials Data on Mg16Si8HO32 by Materials Project

Abstract

Mg16Si8HO32 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 56–63°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 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 three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Mg–O bond distances ranging from 2.09–2.27 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted 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 55–65°. There are a spread of Mg–O bond distances ranging from 2.06–2.68 Å.more » In the fourth Mg site, Mg is bonded to six O atoms to form distorted 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 55–65°. There are a spread of Mg–O bond distances ranging from 2.06–2.27 Å. In the fifth 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 48–65°. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 2.12 Å. There are a spread of Mg–O bond distances ranging from 1.95–2.25 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 MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Mg–O bond distances ranging from 2.08–2.24 Å. In the eighth 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 49–65°. There are a spread of Mg–O bond distances ranging from 2.09–2.27 Å. In the ninth 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 57–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 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 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 2.10–2.17 Å. In the eleventh 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 57–65°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the twelfth 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 56–65°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. In the thirteenth 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 50–65°. There are a spread of Mg–O bond distances ranging from 2.08–2.34 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 48–65°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the fifteenth 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 51–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.28 Å. In the sixteenth 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 50–65°. There are a spread of Mg–O bond distances ranging from 2.07–2.26 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 four MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second 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 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.75 Å. In the third 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 55–62°. There are a spread of Si–O bond distances ranging from 1.64–1.68 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 56–62°. 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 six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. 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 five 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 seventh 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 55–62°. There are a spread of Si–O bond distances ranging from 1.63–1.68 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 53–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. H is bonded in a 2-coordinate geometry to one Mg and two O atoms. There is one shorter (1.06 Å) and one longer (1.56 Å) H–O bond length. There are thirty-two 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 to three Mg and one Si atom to form a mixture of distorted corner and edge-sharing OMg3Si tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. 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 distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. 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. 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 2-coordinate geometry to three Mg, one Si, and one H atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Mg, one Si, and one H atom. In the seventeenth O site, O is bonded to three Mg and one Si atom to form distorted edge-sharing OMg3Si tetrahedra. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. 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 distorted trigonal pyramidal 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 in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. 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. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-707519

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:

1286439

DOI:

https://doi.org/10.17188/1286439