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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2V2Si8O21 by Materials Project

Rb2V2Si8O21 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.15–3.41 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.30 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and an edgeedge with one VO5 square pyramid. There are a spread of V–O bond distances ranging from 1.65–2.05 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four SiO4 tetrahedra and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.64–2.06 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO5 square pyramid, corners with three SiO4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one V4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7VSiO8 by Materials Project

Rb7VSiO8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are fourteen inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share a cornercorner with one VO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two RbO6 pentagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.79–2.91 Å. In the second Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with two VO4 tetrahedra, edges with two RbO6 pentagonal pyramids, and an edgeedge with one VO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.72–2.94 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.19 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.22 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.14 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.14 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.18 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.25 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.57 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.44 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.42 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.32 Å. In the thirteenth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 pentagonal pyramids that share corners with two equivalent RbO6 pentagonal pyramids, a cornercorner with one VO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one VO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.78–3.16 Å. In the fourteenth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 pentagonal pyramids that share corners with two equivalent RbO6 pentagonal pyramids, a cornercorner with one VO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one VO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.76–3.23 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one RbO6 pentagonal pyramid, a cornercorner with one RbO5 trigonal bipyramid, and an edgeedge with one RbO5 trigonal bipyramid. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one RbO6 pentagonal pyramid, corners with two RbO5 trigonal bipyramids, and edges with two RbO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO6 pentagonal pyramid, a cornercorner with one RbO5 trigonal bipyramid, and an edgeedge with one RbO5 trigonal bipyramid. There is one shorter (1.67 Å) and three longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO6 pentagonal pyramid, corners with two RbO5 trigonal bipyramids, and edges with two RbO6 pentagonal pyramids. There is one shorter (1.67 Å) and three longer (1.68 Å) Si–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one V5+ atom.

36 MATERIALS SCIENCE↗