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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg2(SiO3)3 by Materials Project

Mg2(SiO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with five MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.99–2.16 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.11 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. 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 three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. 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 in a distorted trigonal planar geometry to two Mg and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a single-bond geometry to one Mg atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. 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 distorted trigonal planar geometry to two Mg and one Si atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MgCu2(SiO3)4 by Materials Project

Li2MgCu2(SiO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.68 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four equivalent CuO5 square pyramids. There are four shorter (2.04 Å) and two longer (2.25 Å) Mg–O bond lengths. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent CuO5 square pyramids, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Mg2+, one Cu2+, and one Si4+ atom to form distorted corner-sharing OLiMgCuSi tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mg2+, one Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa3Mg3Al(SiO3)8 by Materials Project

KCa3Mg3Al(SiO3)8 is Esseneite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.54–2.76 Å. There are three 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 2.37–2.77 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 2.39–2.72 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 2.35–2.68 Å. 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 and edges with two equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–2.06 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Mg2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCu2(SiO3)4 by Materials Project

MgCu2(SiO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.30 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.89 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg6Sc(SiO3)8 by Materials Project

LiMg6Sc(SiO3)8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.34 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.27 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three SiO4 tetrahedra and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.99–2.06 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.18 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.89–2.29 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with five SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.96–2.26 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.57 Å. Sc3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sc–O bond distances ranging from 1.99–2.31 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with two SiO4 tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Si–O bond distances ranging from 1.66–1.87 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and a cornercorner with one SiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, and a cornercorner with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the sixth Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with three SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.65–1.85 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, and a cornercorner with one SiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with two equivalent SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mg2+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a T-shaped geometry to two Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sc3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Sc3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded to three Mg2+ and one Sc3+ atom to form distorted corner-sharing OMg3Sc tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Mg2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form distorted corner-sharing OMg3Si tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg(SiO3)2 by Materials Project

CaMgSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.48 Å. Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.02 Å) Mg–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa5Mg5Al(SiO3)12 by Materials Project

KCa5Mg5Al(SiO3)12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.55–2.81 Å. There are three 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 2.33–2.78 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 2.35–2.76 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 2.36–2.73 Å. 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, an edgeedge with one MgO6 octahedra, and an edgeedge with one AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.15 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There is two shorter (1.94 Å) and four longer (1.99 Å) Al–O bond length. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–63°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent MgO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–63°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Mg2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgFe(SiO3)2 by Materials Project

MgFe(SiO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with three equivalent FeO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.70 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with three equivalent MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.28 Å. There are two 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 FeO6 octahedra, corners with four equivalent MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–75°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent FeO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Fe2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg(SiO3)2 by Materials Project

CaMgSi2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.00 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent SiO4 tetrahedra, corners with two equivalent SiO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.94–2.19 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent SiO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of Si–O bond distances ranging from 1.72–1.92 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Mg2+, and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCr(SiO3)2 by Materials Project

MgCr(SiO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.05 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.06–2.40 Å. There are two 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 CrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+, one Cr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Cr2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Cr2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaMgAl(SiO3)4 by Materials Project

NaCaMgAl(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.82 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.74 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.08 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaMgCr(SiO3)4 by Materials Project

NaCaMgCr(SiO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.67 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.70 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.55 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent SiO4 tetrahedra and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.41 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.09 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 pentagonal pyramid and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one MgO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Si–O bond distances ranging from 1.65–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Cr3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cr3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded to one Na1+, two Cr3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing ONaCr2Si trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Na1+, one Mg2+, one Cr3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing ONaMgCrSi trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded to one Na1+, two Cr3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing ONaCr2Si trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg7(SiO3)8 by Materials Project

CaMg7(SiO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.79 Å. There are seven 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 and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.26 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with three MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.66 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with three MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.65 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.78 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–76°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–75°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Mg2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Mg2+, and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Cu9(SiO3)16 by Materials Project

Mg3Cu9(SiO3)16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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. There are a spread of Mg–O bond distances ranging from 2.01–2.38 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.33 Å. There are five inequivalent Cu+2.89+ sites. In the first Cu+2.89+ site, Cu+2.89+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.89 Å. In the second Cu+2.89+ site, Cu+2.89+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.89 Å. In the third Cu+2.89+ site, Cu+2.89+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.89 Å. In the fourth Cu+2.89+ site, Cu+2.89+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.88 Å. In the fifth Cu+2.89+ site, Cu+2.89+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.42 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.89+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.89+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.89+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.89+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.89+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.89+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.89+ and one Si4+ atom.

36 MATERIALS SCIENCE↗