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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2Mg2V3O14 by Materials Project

Sr2Mg2V3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.94 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.30 Å. 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 two equivalent VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. There are three inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.73–2.29 Å. In the second V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–35°. There are a spread of V–O bond distances ranging from 1.72–2.16 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Sr and two V atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Sr, one Mg, and one V atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Sr, one Mg, and one V atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one V atom. In the fifth O site, O is bonded in a T-shaped geometry to one Mg and two V atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Sr, one Mg, and one V atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and two V atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to two Sr and one V atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Sr, two Mg, and one V atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Sr, one Mg, and one V atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Mg, and one V atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one Mg atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Sr and one O atom. The O–O bond length is 1.25 Å. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg30VO32 by Materials Project

SrMg30VO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent VO6 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 (2.28 Å) and four longer (2.33 Å) Sr–O bond lengths. There are eight 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 VO6 octahedra, corners with four MgO6 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 2.09–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four MgO6 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 1.97–2.19 Å. In the third 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 0°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fourth 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 0°. There are four shorter (2.12 Å) and two longer (2.17 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one VO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the sixth 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 0–2°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one VO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.14 Å) and four longer (2.16 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SrO6 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 (2.04 Å) and four longer (2.21 Å) V–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OMg5V octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.17 Å. In the fifth O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OMg5V octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All O–Mg bond lengths are 2.20 Å. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to one Sr2+, four equivalent Mg2+, and one V2+ atom to form OSrMg4V octahedra that share corners with six OSrMg4V octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OSrMg4V octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMgV2O7 by Materials Project

SrMgV2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.11 Å. 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 three VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four VO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MgO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of V–O bond distances ranging from 1.71–1.78 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of V–O bond distances ranging from 1.70–2.04 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.39 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mg2+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mg2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, and two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+, one Mg2+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mg2+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two V5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one Mg2+, and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mg2+, and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Mg2+, and one V5+ atom.

36 MATERIALS SCIENCE↗