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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgTiBO4 by Materials Project

MgTiBO4 crystallizes in the orthorhombic Pmc2_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 a cornercorner with one MgO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Mg–O bond distances ranging from 2.04–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Ti–O bond distances ranging from 1.92–2.21 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Ti–O bond distances ranging from 1.97–2.21 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ti3+ atoms to form corner-sharing OMg2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two Ti3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Ti3+, and one B3+ atom. In the sixth O2- site, O2- is bonded to two equivalent Mg2+, one Ti3+, and one B3+ atom to form distorted corner-sharing OMg2TiB tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Ti3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ti3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2TiBO5 by Materials Project

Mg2TiBO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. 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 two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.05 Å) and four longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.10 Å) and two longer (2.13 Å) Mg–O bond lengths. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–63°. There are a spread of Ti–O bond distances ranging from 2.01–2.15 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Ti3+, and one B3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Ti3+, and one B3+ atom. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Ti3+ atoms to form OMg3Ti2 square pyramids that share corners with two equivalent OMg3Ti2 square pyramids, corners with three equivalent OMg2Ti2 tetrahedra, edges with three equivalent OMg3Ti2 square pyramids, and an edgeedge with one OMg2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti3+ atoms to form OMg2Ti2 tetrahedra that share corners with three equivalent OMg3Ti2 square pyramids, corners with three equivalent OMg2Ti2 tetrahedra, and an edgeedge with one OMg3Ti2 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Ti(BO4)2 by Materials Project

Mg3TiB2O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ti4+, and one B3+ atom to form distorted corner-sharing OMg2TiB tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti4+ atoms to form distorted OMg2Ti2 tetrahedra that share corners with six OMg2TiB tetrahedra and edges with two equivalent OMg3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Mg2+ and one Ti4+ atom to form distorted OMg3Ti tetrahedra that share corners with three OMg2TiB tetrahedra and edges with two equivalent OMg2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Ti4+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30TiBO32 by Materials Project

Mg30TiO32B is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one boron molecule and one Mg30TiO32 framework. In the Mg30TiO32 framework, there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.14 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.15 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.13 Å) and two longer (2.15 Å) Mg–O bond lengths. In the eighth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.14 Å) Ti–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Ti atom to form OMg5Ti octahedra that share corners with four OMg5Ti octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg5Ti octahedra, and edges with two equivalent OMg4Ti square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four OMg5Ti octahedra, corners with five OMg4Ti square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.14 Å. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and two longer (2.15 Å) O–Mg bond lengths. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with nine OMg5Ti octahedra, and edges with three OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the eighth O site, O is bonded to four equivalent Mg and one Ti atom to form OMg4Ti square pyramids that share corners with four equivalent OMg6 octahedra, corners with five OMg4Ti square pyramids, and edges with eight OMg5Ti octahedra. The corner-sharing octahedral tilt angles are 7°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg4Ti square pyramids, edges with ten OMg5Ti octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30TiBO32 by Materials Project

Mg30TiBO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent BO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.00–2.19 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.15 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.15 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one BO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.12 Å) and four longer (2.15 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.08 Å) and two longer (2.12 Å) Ti–O bond lengths. B is bonded to six O atoms to form distorted BO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.27 Å) B–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Ti atom to form a mixture of edge and corner-sharing OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg5Ti octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four equivalent OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with nine OMg5Ti octahedra, and edges with three OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O site, O is bonded to five Mg and one Ti atom to form OMg5Ti octahedra that share corners with four OMg5Ti octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg5Ti octahedra, and edges with two OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OMg5Ti octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. The O–Mg bond length is 2.00 Å. In the seventh O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OMg5Ti octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of O–Mg bond distances ranging from 2.00–2.13 Å. In the eighth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OMg5Ti octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. Both O–Mg bond lengths are 2.13 Å. In the eleventh O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OMg5Ti octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.09 Å) and two longer (2.13 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ti(BO5)2 by Materials Project

Mg5TiB2O10 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Mg–O bond distances ranging from 1.97–2.27 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Mg–O bond distances ranging from 1.88–2.26 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Mg–O bond distances ranging from 1.98–2.19 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Mg–O bond distances ranging from 1.92–2.26 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–65°. There are a spread of Mg–O bond distances ranging from 2.00–2.19 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–61°. There are a spread of Ti–O bond distances ranging from 1.96–2.10 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.42 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ti4+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Ti4+, and one B3+ atom. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with two equivalent OMg3Ti2 square pyramids, corners with five OMg3B tetrahedra, edges with three OMg5 square pyramids, and an edgeedge with one OMg4 tetrahedra. In the sixth O2- site, O2- is bonded to three Mg2+ and two equivalent Ti4+ atoms to form OMg3Ti2 square pyramids that share corners with two equivalent OMg5 square pyramids, corners with three OMg4 tetrahedra, edges with three OMg5 square pyramids, and edges with three OMg3B tetrahedra. In the seventh O2- site, O2- is bonded to three Mg2+ and one B3+ atom to form distorted OMg3B tetrahedra that share corners with two equivalent OMg5 square pyramids, corners with four OMg3B tetrahedra, and edges with two equivalent OMg3Ti2 square pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the ninth O2- site, O2- is bonded to four Mg2+ atoms to form distorted OMg4 tetrahedra that share corners with three OMg5 square pyramids, corners with five OMg3B tetrahedra, and an edgeedge with one OMg5 square pyramid. In the tenth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti4+ atoms to form distorted OMg2Ti2 tetrahedra that share corners with three OMg5 square pyramids, corners with three OMg4 tetrahedra, and an edgeedge with one OMg3Ti2 square pyramid.

36 MATERIALS SCIENCE↗