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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg2BiAsO6 by Materials Project

Mg2BiAsO6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with three equivalent AsO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are one shorter (1.97 Å) and four longer (2.08 Å) Mg–O bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.25 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent MgO5 trigonal bipyramids. There is two shorter (1.70 Å) and two longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Bi2(AsO6)2 by Materials Project

Mg3Bi2(AsO6)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three AsO4 tetrahedra and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.97–2.06 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with three AsO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.11 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one MgO5 square pyramid. There are one shorter (2.02 Å) and four longer (2.07 Å) Mg–O bond lengths. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.22 Å) and two longer (2.26 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.22 Å) and two longer (2.26 Å) Bi–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three MgO5 square pyramids and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three MgO5 square pyramids and a cornercorner with one MgO5 trigonal bipyramid. There is three shorter (1.71 Å) and one longer (1.72 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two Bi4+ atoms to form distorted edge-sharing OMg2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBiAsO6 by Materials Project

MgBiAsO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.37 Å. Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (2.23 Å) and three longer (2.34 Å) Bi–O bond lengths. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.67–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Bi5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBiAsO5 by Materials Project

MgBiAsO5 crystallizes in the orthorhombic P2_12_12_1 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 1.98–2.09 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.59 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Bi3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗