DOI: 10.17188/1290851
title: Materials Data on Na13Ti24O54 by Materials Project

description: Na13Ti24O54 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.83 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.83 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.50 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.77 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.62 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.86 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.49 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.88 Å. In the twelfth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.82 Å. In the thirteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. There are twenty-four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Ti–O bond distances ranging from 1.85–2.25 Å. In the second Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the third Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the fourth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the fifth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the sixth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the seventh Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the eighth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the ninth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the tenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ti–O bond distances ranging from 1.85–2.27 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with three ONaTi3 trigonal pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the second O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the third O site, O is bonded in a 5-coordinate geometry to two Na and three Ti atoms. In the fourth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with three ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the fifth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with four ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the sixth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with three ONaTi3 trigonal pyramids, and edges with three ONaTi3 trigonal pyramids. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na and three Ti atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na and three Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Na and three Ti atoms. In the thirteenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 trigonal bipyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Na and three Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ti atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to two Na and three Ti atoms. In the seventeenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 trigonal pyramid, edges with two ONa2Ti3 square pyramids, and edges with two ONaTi3 trigonal pyramids. In the eighteenth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to one Na and two Ti atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Na and two Ti atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to four Na and two Ti atoms. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the twenty-fifth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 trigonal bipyramids that share a cornercorner with one ONaTi3 trigonal pyramid, edges with four ONa2Ti3 trigonal bipyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the twenty-sixth O site, O is bonded to two Na and three Ti atoms to form distorted edge-sharing ONa2Ti3 trigonal bipyramid