Materials Data on K19Ti3Sb29O88 by Materials Project
K19Ti3Sb29O88 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.88–3.29 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.89–3.32 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.87–3.25 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.76–3.16 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.67–3.29 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.67–2.84 Å. In the seventh K site, K is bonded in a 6-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.67–2.85 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.66–2.83 Å. In the ninth K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.88–3.35 Å. In the tenth K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.85–3.36 Å. In the eleventh K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.86–3.37 Å. In the twelfth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.86–3.01 Å. In the thirteenth K site, K is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.31 Å. In the fourteenth K site, K is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.58–3.34 Å. In the fifteenth K site, K is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.59–3.29 Å. In the sixteenth K site, K is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.60–3.34 Å. In the seventeenth K site, K is bonded in a 1-coordinate geometry to two O atoms. There are one shorter (2.56 Å) and one longer (3.09 Å) K–O bond lengths. In the eighteenth K site, K is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.63–3.32 Å. In the nineteenth K site, K is bonded in a 1-coordinate geometry to two O atoms. There are one shorter (2.55 Å) and one longer (3.10 Å) K–O bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to five O atoms to form distorted TiO5 trigonal bipyramids that share corners with five SbO6 octahedra and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ti–O bond distances ranging from 1.79–2.26 Å. In the second Ti site, Ti is bonded to five O atoms to form distorted TiO5 trigonal bipyramids that share corners with five SbO6 octahedra and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Ti–O bond distances ranging from 1.79–2.30 Å. In the third Ti site, Ti is bonded to five O atoms to form distorted TiO5 trigonal bipyramids that share corners with five SbO6 octahedra and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Ti–O bond distances ranging from 1.79–2.31 Å. There are twenty-nine inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with three SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, a cornercorner with one SbO5 trigonal bipyramid, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Sb–O bond distances ranging from 1.97–2.15 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with three SbO6 octahedra, corners with two TiO5 trigonal bipyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Sb–O bond distances ranging from 1.98–2.09 Å. In the third Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with three SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, a cornercorner with one SbO5 trigonal bipyramid, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the fourth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with three SbO6 octahedra, corners with two TiO5 trigonal bipyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Sb–O bond distances ranging from 1.98–2.09 Å. In the fifth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. In the sixth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. In the seventh Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, a cornercorner with one SbO5 trigonal bipyramid, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.19 Å. In the eighth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the ninth Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.09 Å. In the tenth Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.09 Å. In the eleventh Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Sb–O bond distances ranging from 1.94–2.09 Å. In the twelfth Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.10 Å. In the thirteenth Sb site, Sb is bonded to six O atoms to form distorted SbO6 octahedra that share corners with three SbO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–O bond distances ranging from 1.94–2.22 Å. In the fourteenth Sb site, Sb is bonded to six O atoms to form distorted SbO6 octahedra that share corners with three SbO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Sb–O bond distances ranging from 1.97–2.25 Å. In the fifteenth Sb site, Sb is bonded to six O atoms to form distorted SbO6 octahedra that share corners with three SbO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Sb–O bond distances ranging from 1.96–2.25 Å. In the sixteenth Sb site, Sb is bonded to six O atoms to form distorted SbO6 octahedra that share corners with three SbO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Sb–O bond distances ranging from 1.97–2.25 Å. In the seventeenth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the eighteenth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the nineteenth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the twentieth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the twenty-first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the twenty-second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the twenty-third Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. In the twenty-fourth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–51°. There are three shorter (1.99 Å) and three longer (2.02 Å) Sb–O bond lengths. In the twenty-fifth Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.09 Å. In the twenty-sixth Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Sb–O bond distances rangi
- 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:
- 1717718
- Report Number(s):
- mp-1226658
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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