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DOE OSTI2020

Materials Data on MgB4O7 by Materials Project

MgB4O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.32 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 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 1.35–1.40 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.56 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2B2O5 by Materials Project

Mg2B2O5 crystallizes in the monoclinic P2_1/c 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 distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.30 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.17 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 1.36–1.44 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 1.35–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two B3+ atoms. 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 in a 4-coordinate 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 three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3(BO3)2 by Materials Project

Mg3B2O6 crystallizes in the orthorhombic Pnnm 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 a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are two shorter (2.09 Å) and four longer (2.12 Å) Mg–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the second 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 Mg2B2O5 by Materials Project

Mg2B2O5 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 distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.27 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.18 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 1.35–1.43 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 1.36–1.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mg2+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OMg3B trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two B3+ atoms. 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 three Mg2+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OMg3B tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2B2O5 by Materials Project

Mg2B2O5 crystallizes in the monoclinic P2_1/c 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 distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.27 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.17 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 1.35–1.43 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 1.36–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mg2+ and one B3+ atom to form a mixture of distorted corner and edge-sharing OMg3B trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two B3+ atoms. 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 rectangular see-saw-like geometry to three equivalent Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to three Mg2+ and one B3+ atom to form a mixture of distorted corner and edge-sharing OMg3B tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(B3O8)2 by Materials Project

Mg(B3O8)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Mg(B3O8)2 ribbons oriented in the (0, -1, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.08 Å. In the second Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.54 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.34 Å) and one longer (1.49 Å) B–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a single-bond geometry to one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.31 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mg atom. In the eighth O site, O is bonded in a single-bond geometry to one Mg atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2BO4 by Materials Project

Mg2BO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first 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 63–67°. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. 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 octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one B atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one B atom. In the fourth O site, O is bonded to four Mg atoms to form a mixture of edge and corner-sharing OMg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(BO4)4 by Materials Project

(MgB4O15)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one MgB4O15 framework. In the MgB4O15 framework, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.28 Å. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one MgO5 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a single-bond geometry to one Mg atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the seventh O site, O is bonded in a single-bond geometry to one B atom. In the eighth O site, O is bonded in a single-bond geometry to one Mg atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B and one O atom. The O–O bond length is 1.69 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a linear geometry to two equivalent O atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There is two shorter (1.87 Å) and two longer (1.89 Å) O–O bond length. In the fifteenth O site, O is bonded in a single-bond geometry to one B and one O atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg, one B, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBO3 by Materials Project

MgBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent O atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Mg–O bond lengths are 2.37 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.68 Å. O is bonded to four equivalent Mg and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing OMg4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3B11O24 by Materials Project

Mg3B11O24 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four BO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 pentagonal pyramids that share corners with four BO4 tetrahedra and edges with two BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent MgO6 pentagonal pyramids, corners with two equivalent BO4 tetrahedra, and an edgeedge with one MgO6 octahedra. There is two shorter (1.46 Å) and two longer (1.50 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, a cornercorner with one BO4 tetrahedra, and an edgeedge with one MgO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of B–O bond distances ranging from 1.42–1.50 Å. In the sixth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 pentagonal pyramid, corners with two BO4 tetrahedra, and an edgeedge with one MgO6 pentagonal pyramid. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Mg and two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one B atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Mg and two B atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Mg and two B atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Mg and two B atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgB3O13 by Materials Project

MgB3O13 is beta Polonium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgB3O13 clusters. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.58 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the sixth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.33 Å. In the ninth O site, O is bonded in a water-like geometry to one Mg and one B atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the eleventh O site, O is bonded in a water-like geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the thirteenth O site, O is bonded in a water-like geometry to two B atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MgB3O13 by Materials Project

(MgB3O10)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three oxygen molecules and one MgB3O10 ribbon oriented in the (1, 0, 0) direction. In the MgB3O10 ribbon, Mg is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.57 Å. There are three inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.56 Å) O–O bond length. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. In the third O site, O is bonded in an L-shaped geometry to two equivalent Mg atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Mg and one B atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one B atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a single-bond geometry to one B and one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on Mg(BO2)12 by Materials Project

Mg(BO2)12 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mg(BO2)12 sheet oriented in the (0, 0, 1) direction. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. There are six inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.45 Å) and two longer (1.47 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three BO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the fifth B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Mg and one B atom. In the second O site, O is bonded in a trigonal planar geometry to one Mg and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a single-bond geometry to one B atom. In the twelfth O site, O is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3BO4 by Materials Project

Mg3BO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent BO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.09 Å. B is bonded to six O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 2.09 Å. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with six equivalent OMg4B2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.09 Å. In the second O site, O is bonded to six equivalent Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to four equivalent Mg and two equivalent B atoms to form a mixture of edge and corner-sharing OMg4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to four equivalent Mg and two equivalent B atoms to form a mixture of edge and corner-sharing OMg4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3BO6 by Materials Project

Mg3BO6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.40 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Mg atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(BO4)4 by Materials Project

Mg(B2O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Mg(B2O7)2 framework. In the Mg(B2O7)2 framework, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.36 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.46 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.30–1.47 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.29–1.47 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.48 Å) O–O bond length. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Mg, one B, and one O atom. The O–O bond length is 1.77 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.34 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.74 Å. In the ninth O site, O is bonded in a linear geometry to two equivalent O atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent O atoms. In the eleventh O site, O is bonded in a linear geometry to one Mg and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.33 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgB2O7 by Materials Project

MgB2O7 crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.11 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent B atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(B3O8)2 by Materials Project

Mg(B3O8)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Mg(B3O8)2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.02 Å) and four longer (2.04 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.36 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.48 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.34 Å) and one longer (1.50 Å) B–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a single-bond geometry to one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.32 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mg atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Mg and one O atom. In the ninth O site, O is bonded in a distorted linear geometry to one Mg and one O atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗