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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaVSi4H12O11 by Materials Project

CaVSi4O11(H2)6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twenty-eight hydrogen molecules and one CaVSi4O11 framework. In the CaVSi4O11 framework, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Ca–O bond lengths. V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. There are two inequivalent Si2+ sites. In the first Si2+ site, Si2+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si2+ site, Si2+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V2+, and one Si2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V2+, and one Si2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaVSi4H8O15 by Materials Project

CaVSi4H8O15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.82 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.04 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 corners with three equivalent 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. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V4+, and one Si4+ atom. 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 distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaVSi4(H2O5)3 by Materials Project

CaVSi4(H2O5)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.61 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.93 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent 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 four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.14 Å) and one longer (1.27 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a distorted tetrahedral geometry to four H atoms. In the fifth O site, O is bonded in a linear geometry to one Ca and one H atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one V, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one V, and one Si atom. In the ninth O site, O is bonded in a linear geometry to two Si atoms.

36 MATERIALS SCIENCE↗