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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrV2(AsO5)2 by Materials Project

SrV2(AsO5)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.96 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–O bond distances ranging from 1.70–2.11 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–O bond distances ranging from 1.71–2.07 Å. There are two inequivalent As4+ sites. In the first As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V5+, and one As4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one As4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one As4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V5+, and one As4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one As4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one As4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one As4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2VAs2O9 by Materials Project

Sr2VAs2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.63–2.91 Å. In the second 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 2.55–2.80 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of V–O bond distances ranging from 1.71–2.13 Å. 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 two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is two shorter (1.69 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one V4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one V4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V4+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V4+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrV2(AsO5)2 by Materials Project

SrV2(AsO5)2 crystallizes in the monoclinic Cc 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 2.54–2.84 Å. In the second 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 2.49–3.23 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.21 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.22 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.21 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.21 Å. There are four inequivalent As4+ sites. In the first As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the fourth As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one As4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V5+, and one As4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one V5+, and one As4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, one V5+, and one As4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Sr2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one As4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one As4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one As4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one As4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V5+, and one As4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one V5+, and one As4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one As4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+, one V5+, and one As4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom.

36 MATERIALS SCIENCE↗