DOI: 10.17188/1742195
title: Materials Data on Sc10V10O37 by Materials Project

description: Sc10V10O37 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.37 Å. In the second Sc3+ site, Sc3+ is bonded to five O2- atoms to form distorted corner-sharing ScO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 1.92–2.27 Å. In the third Sc3+ site, Sc3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.34 Å. In the fourth Sc3+ site, Sc3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.33 Å. In the fifth Sc3+ site, Sc3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.13–2.21 Å. In the sixth Sc3+ site, Sc3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.27 Å. In the seventh Sc3+ site, Sc3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.14–2.24 Å. In the eighth Sc3+ site, Sc3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.27 Å. In the ninth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are four shorter (2.06 Å) and three longer (2.40 Å) Sc–O bond lengths. In the tenth Sc3+ site, Sc3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.16–2.41 Å. There are ten inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to eight O2- atoms to form distorted edge-sharing VO8 hexagonal bipyramids. There are a spread of V–O bond distances ranging from 1.76–2.14 Å. In the second V+4.40+ site, V+4.40+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of V–O bond distances ranging from 2.10–2.39 Å. In the third V+4.40+ site, V+4.40+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.16 Å. In the fourth V+4.40+ site, V+4.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 2.10–2.33 Å. In the fifth V+4.40+ site, V+4.40+ is bonded to five O2- atoms to form corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the sixth V+4.40+ site, V+4.40+ 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 1.89–2.14 Å. In the seventh V+4.40+ site, V+4.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 2.09–2.35 Å. In the eighth V+4.40+ site, V+4.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 2.09–2.36 Å. In the ninth V+4.40+ site, V+4.40+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of V–O bond distances ranging from 2.08–2.53 Å. In the tenth V+4.40+ site, V+4.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of V–O bond distances ranging from 1.77–2.54 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four V+4.40+ atoms to form a mixture of corner and edge-sharing OV4 tetrahedra. In the second O2- site, O2- is bonded to four V+4.40+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the third O2- site, O2- is bonded to four V+4.40+ atoms to form a mixture of corner and edge-sharing OV4 tetrahedra. In the fourth O2- site, O2- is bonded to four V+4.40+ atoms to form a mixture of corner and edge-sharing OV4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.40+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.40+ atoms. In the seventh O2- site, O2- is bonded to four V+4.40+ atoms to form a mixture of corner and edge-sharing OV4 tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent V+4.40+ atoms. In the ninth O2- site, O2- is bonded to four V+4.40+ atoms to form a mixture of corner and edge-sharing OV4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.40+ atoms. In the eleventh O2- site, O2- is bonded to four V+4.40+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the twelfth O2- site, O2- is bonded to four V+4.40+ atoms to form a mixture of corner and edge-sharing OV4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four V+4.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.40+ atoms. In the fifteenth O2- site, O2- is bonded to four V+4.40+ atoms to form a mixture of corner and edge-sharing OV4 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Sc3+ and three equivalent V+4.40+ atoms to form corner-sharing OScV3 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to four V+4.40+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and one V+4.40+ atom. In the nineteenth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Sc3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Sc3+ atoms. In the twenty-second O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sc3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the thirtieth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the thirty-first O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the thirty-second O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the thirty-third O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sc3+ and one V+4.40+ atom. In the thirty-sixth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent V+4.40+ atoms.