Materials Data on Sm2V2O7 by Materials Project
Sm2V2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.86 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.74 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.84 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.65 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.77–2.29 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.78–2.29 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.78–1.85 Å. In the fourth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.80–1.85 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one V4+ atom. In the third O2- site, O2- is bonded to three Sm3+ and one V4+ atom to form distorted edge-sharing OSm3V tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+ and one V4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one V4+ atom. In the eighth O2- site, O2- is bonded to three Sm3+ and one V4+ atom to form distorted edge-sharing OSm3V tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+ and one V4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one V4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one V4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Sm3+ and two V4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one V4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and two V4+ atoms.