Materials Data on V8Sn16H85(C8O9)4 by Materials Project
V8Sn16H85(C8O9)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one SnC2O4 octahedra, a cornercorner with one VO4 tetrahedra, and corners with two SnC2O3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one SnC2O4 octahedra, a cornercorner with one VO4 tetrahedra, and corners with two SnC2O3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one SnC2O4 octahedra, a cornercorner with one VO4 tetrahedra, and corners with two SnC2O3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the fourth V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one SnC2O4 octahedra, a cornercorner with one VO4 tetrahedra, and corners with two SnC2O3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the fifth V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one SnC2O4 octahedra, a cornercorner with one VO4 tetrahedra, and corners with two SnC2O3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the sixth V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one SnC2O4 octahedra, a cornercorner with one SnC2O4 pentagonal pyramid, a cornercorner with one VO4 tetrahedra, and corners with two SnC2O3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. In the seventh V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one SnC2O4 octahedra, a cornercorner with one SnC2O4 pentagonal pyramid, a cornercorner with one VO4 tetrahedra, and corners with two SnC2O3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the eighth V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one SnC2O4 octahedra, a cornercorner with one VO4 tetrahedra, and corners with two SnC2O3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. There are sixteen inequivalent Sn sites. In the first Sn site, Sn is bonded to two C and three O atoms to form SnC2O3 trigonal bipyramids that share a cornercorner with one SnC2O4 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. Both Sn–C bond lengths are 2.15 Å. There are a spread of Sn–O bond distances ranging from 2.04–2.27 Å. In the second Sn site, Sn is bonded to two C and four O atoms to form SnC2O4 octahedra that share corners with two VO4 tetrahedra and corners with two SnC2O3 trigonal bipyramids. Both Sn–C bond lengths are 2.15 Å. There are a spread of Sn–O bond distances ranging from 2.20–2.31 Å. In the third Sn site, Sn is bonded to two C and three O atoms to form SnC2O3 trigonal bipyramids that share a cornercorner with one SnC2O4 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. Both Sn–C bond lengths are 2.15 Å. There are a spread of Sn–O bond distances ranging from 2.04–2.27 Å. In the fourth Sn site, Sn is bonded to two C and three O atoms to form SnC2O3 trigonal bipyramids that share a cornercorner with one SnC2O4 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. Both Sn–C bond lengths are 2.15 Å. There are a spread of Sn–O bond distances ranging from 2.04–2.27 Å. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to two C and four O atoms. There are one shorter (2.15 Å) and one longer (2.16 Å) Sn–C bond lengths. There are a spread of Sn–O bond distances ranging from 2.12–2.55 Å. In the sixth Sn site, Sn is bonded to two C and four O atoms to form SnC2O4 octahedra that share corners with two VO4 tetrahedra and corners with two SnC2O3 trigonal bipyramids. Both Sn–C bond lengths are 2.15 Å. There are a spread of Sn–O bond distances ranging from 2.20–2.31 Å. In the seventh Sn site, Sn is bonded to two C and three O atoms to form SnC2O3 trigonal bipyramids that share a cornercorner with one SnC2O4 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. Both Sn–C bond lengths are 2.15 Å. There are a spread of Sn–O bond distances ranging from 2.04–2.27 Å. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to two C and four O atoms. Both Sn–C bond lengths are 2.16 Å. There are a spread of Sn–O bond distances ranging from 2.12–2.55 Å. In the ninth Sn site, Sn is bonded to two C and three O atoms to form SnC2O3 trigonal bipyramids that share a cornercorner with one SnC2O4 octahedra, corners with two VO4 tetrahedra, and an edgeedge with one SnC2O4 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are one shorter (2.14 Å) and one longer (2.15 Å) Sn–C bond lengths. There are a spread of Sn–O bond distances ranging from 2.05–2.26 Å. In the tenth Sn site, Sn is bonded in a 6-coordinate geometry to two C and four O atoms. Both Sn–C bond lengths are 2.11 Å. There are a spread of Sn–O bond distances ranging from 2.09–2.64 Å. In the eleventh Sn site, Sn is bonded to two C and three O atoms to form SnC2O3 trigonal bipyramids that share a cornercorner with one SnC2O4 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are one shorter (2.14 Å) and one longer (2.15 Å) Sn–C bond lengths. There are a spread of Sn–O bond distances ranging from 2.04–2.27 Å. In the twelfth Sn site, Sn is bonded to two C and three O atoms to form SnC2O3 trigonal bipyramids that share a cornercorner with one SnC2O4 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are one shorter (2.14 Å) and one longer (2.15 Å) Sn–C bond lengths. There are a spread of Sn–O bond distances ranging from 2.05–2.29 Å. In the thirteenth Sn site, Sn is bonded to two C and four O atoms to form SnC2O4 octahedra that share corners with two VO4 tetrahedra and corners with two SnC2O3 trigonal bipyramids. Both Sn–C bond lengths are 2.10 Å. There are a spread of Sn–O bond distances ranging from 2.21–2.25 Å. In the fourteenth Sn site, Sn is bonded to two C and four O atoms to form distorted SnC2O4 pentagonal pyramids that share corners with two VO4 tetrahedra, an edgeedge with one SnC2O4 octahedra, and edges with two SnC2O3 trigonal bipyramids. There are one shorter (2.09 Å) and one longer (2.14 Å) Sn–C bond lengths. There are a spread of Sn–O bond distances ranging from 2.10–2.56 Å. In the fifteenth Sn site, Sn is bonded to two C and three O atoms to form SnC2O3 trigonal bipyramids that share a cornercorner with one SnC2O4 octahedra, corners with two VO4 tetrahedra, and an edgeedge with one SnC2O4 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are one shorter (2.14 Å) and one longer (2.15 Å) Sn–C bond lengths. There are a spread of Sn–O bond distances ranging from 2.05–2.26 Å. In the sixteenth Sn site, Sn is bonded to two C and four O atoms to form SnC2O4 octahedra that share corners with two VO4 tetrahedra, corners with two SnC2O3 trigonal bipyramids, and an edgeedge with one SnC2O4 pentagonal pyramid. There are one shorter (2.10 Å) and one longer (2.11 Å) Sn–C bond lengths. There are a spread of Sn–O bond distances ranging from 2.21–2.23 Å. There are thirty-two inequivalent C sites. In the first C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fourth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fifth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the seventh C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the eighth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the ninth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the tenth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the eleventh C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the twelfth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the thirteenth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fourteenth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fifteenth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixteenth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the seventeenth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. All C–H bond lengths are 1.10 Å. In the eighteenth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the nineteenth C site, C is bonded in a trigonal planar geometry to one Sn and two H atoms. Both C–H bond lengths are 1.09 Å. In the twentieth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the twenty-first C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the twenty-second C site, C is bonded in a trigonal pla
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1286111
- Report Number(s):
- mp-705959
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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