DOI: 10.17188/1683221
title: Materials Data on Na2Mg3(MoO4)4 by Materials Project

description: Na2Mg3(MoO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.89 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two MgO6 octahedra, corners with six MoO4 tetrahedra, and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the third 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 2.29–3.00 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Na–O bond distances ranging from 2.24–2.42 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with five MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Na–O bond distances ranging from 2.23–2.38 Å. In the sixth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with five MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.26–2.39 Å. There are nine inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mg–O bond distances ranging from 2.04–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 1.99–2.24 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are twelve inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–64°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four MgO6 octahedra, and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–68°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three MgO6 octahedra, and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–69°. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry t