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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaTiSe4 by Materials Project

NaTiSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight Se+1.25- atoms. There are a spread of Na–Se bond distances ranging from 3.04–3.58 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se+1.25- atoms. There are a spread of Na–Se bond distances ranging from 2.99–3.43 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.25- atoms to form distorted face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.40–2.86 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.25- atoms to form face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.45–2.79 Å. There are eight inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ti4+, and one Se+1.25- atom. The Se–Se bond length is 2.41 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 5-coordinate geometry to two Na1+, two Ti4+, and one Se+1.25- atom. In the third Se+1.25- site, Se+1.25- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti4+ atoms. In the fourth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the fifth Se+1.25- site, Se+1.25- is bonded to three Na1+ and two Ti4+ atoms to form distorted edge-sharing SeNa3Ti2 square pyramids. In the sixth Se+1.25- site, Se+1.25- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti4+ atoms. In the seventh Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the eighth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4TiSe4 by Materials Project

Na4TiSe4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with four NaSe6 octahedra, corners with four TiSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, an edgeedge with one NaSe6 octahedra, an edgeedge with one TiSe4 tetrahedra, an edgeedge with one NaSe5 trigonal bipyramid, and faces with two equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Na–Se bond distances ranging from 2.90–3.48 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with four NaSe6 octahedra, corners with four TiSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, an edgeedge with one NaSe6 octahedra, an edgeedge with one TiSe4 tetrahedra, an edgeedge with one NaSe5 trigonal bipyramid, and faces with two equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Na–Se bond distances ranging from 2.98–3.43 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with four NaSe6 octahedra, corners with two equivalent TiSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, an edgeedge with one NaSe6 octahedra, edges with two equivalent TiSe4 tetrahedra, and edges with three NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Na–Se bond distances ranging from 2.93–3.24 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.89–3.39 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.13 Å. In the sixth Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with four NaSe6 octahedra, a cornercorner with one TiSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with two NaSe6 octahedra, edges with two equivalent TiSe4 tetrahedra, and edges with three NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Na–Se bond distances ranging from 2.97–3.14 Å. In the seventh Na1+ site, Na1+ is bonded to five Se2- atoms to form NaSe5 trigonal bipyramids that share corners with two equivalent NaSe6 octahedra, corners with three TiSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with three NaSe6 octahedra, an edgeedge with one TiSe4 tetrahedra, and edges with three NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–73°. There are a spread of Na–Se bond distances ranging from 2.88–3.18 Å. In the eighth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.00–3.08 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four Se2- atoms to form TiSe4 tetrahedra that share corners with six NaSe6 octahedra, corners with two equivalent NaSe5 trigonal bipyramids, and edges with three NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–62°. There are a spread of Ti–Se bond distances ranging from 2.39–2.43 Å. In the second Ti4+ site, Ti4+ is bonded to four Se2- atoms to form TiSe4 tetrahedra that share corners with four NaSe6 octahedra, corners with two NaSe5 trigonal bipyramids, and edges with four NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 38–68°. There are a spread of Ti–Se bond distances ranging from 2.38–2.44 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Ti4+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Ti4+ atom. In the third Se2- site, Se2- is bonded in a distorted pentagonal bipyramidal geometry to six Na1+ and one Ti4+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Ti4+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti2Se9 by Materials Project

Na2Ti2Se9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 2.99–3.26 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 2.98–3.47 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 2.91–3.46 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 3.09–3.56 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 2.99–3.63 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 3.06–3.43 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 3.00–3.40 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 3.01–3.37 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.51–2.78 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.53–2.74 Å. In the third Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.52–2.76 Å. In the fourth Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.54–2.72 Å. In the fifth Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.51–2.76 Å. In the sixth Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.51–2.76 Å. In the seventh Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.54–2.71 Å. In the eighth Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.52–2.74 Å. There are thirty-six inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to two Na1+ and one Ti4+ atom. In the second Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.41 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the fifth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Na1+ and two Ti4+ atoms. In the sixth Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to two Na1+ and one Ti4+ atom. In the seventh Se+1.11- site, Se+1.11- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti4+ atoms. In the eighth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Na1+ and one Ti4+ atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the tenth Se+1.11- site, Se+1.11- is bonded in a distorted trigonal bipyramidal geometry to three Na1+ and two Ti4+ atoms. In the eleventh Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the twelfth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the thirteenth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Na1+, two Ti4+, and one Se+1.11- atom. In the fourteenth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.41 Å. In the fifteenth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Na1+ and one Ti4+ atom. In the sixteenth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Na1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the seventeenth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Na1+, one Ti4+, and one Se+1.11- atom. In the eighteenth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the nineteenth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the twentieth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Se+1.11- atom. In the twenty-first Se+1.11- site, Se+1.11- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Ti4+ atom. In the twenty-second Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to two Na1+ and one Ti4+ atom. In the twenty-third Se+1.11- site, Se+1.11- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Ti4+ atoms. In the twenty-fourth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to two Na1+ and one Ti4+ atom. In the twenty-fifth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Na1+, two Ti4+, and one Se+1.11- atom. In the twenty-sixth Se+1.11- site, Se+1.11- is bonded in a distorted single-bond geometry to one Ti4+ and one Se+1.11- atom. The Se–Se bond length is 2.41 Å. In the twenty-seventh Se+1.11- site, Se+1.11- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti4+ atoms. In the twenty-eighth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Se+1.11- atom. In the twenty-ninth Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to two Na1+ and one Ti4+ atom. In the thirtieth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ and one Se+1.11- atom. In the thirty-first Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the thirty-second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the thirty-third Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Se+1.11- atom. In the thirty-fourth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the thirty-fifth Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to two Na1+, two Ti4+, and one Se+1.11- atom. In the thirty-sixth Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi5Se8 by Materials Project

NaTi5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.37–3.57 Å. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.57 Å) and two longer (2.62 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–Se bond distances ranging from 2.50–2.74 Å. In the third Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–Se bond distances ranging from 2.49–2.68 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and four Ti3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ti3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and three equivalent Ti3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Ti3Se4)2 by Materials Project

Na(Ti3Se4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Na–Se bond lengths are 3.31 Å. Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Ti+2.50+ atoms. In the second Se2- site, Se2- is bonded to six equivalent Ti+2.50+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗