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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb4V3FeSe20 by Materials Project

Nb4V3FeSe20 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Nb4V3FeSe20 sheet oriented in the (1, 0, -1) direction. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.77 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.80 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.84 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.77 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six Se+1.70- atoms to form edge-sharing VSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.42–2.62 Å. In the second V4+ site, V4+ is bonded to six Se+1.70- atoms to form edge-sharing VSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.42–2.65 Å. In the third V4+ site, V4+ is bonded to six Se+1.70- atoms to form distorted VSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.33–2.70 Å. Fe2+ is bonded to six Se+1.70- atoms to form FeSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.35–2.48 Å. There are twenty inequivalent Se+1.70- sites. In the first Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fourth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fifth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Nb5+ and one Fe2+ atom. In the sixth Se+1.70- site, Se+1.70- is bonded to three Nb5+ and one V4+ atom to form distorted corner-sharing SeNb3V tetrahedra. In the seventh Se+1.70- site, Se+1.70- is bonded to three Nb5+ and one V4+ atom to form distorted corner-sharing SeNb3V tetrahedra. In the eighth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Nb5+ and one V4+ atom. In the ninth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the tenth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eleventh Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the twelfth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the thirteenth Se+1.70- site, Se+1.70- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two equivalent Fe2+ atoms. In the fourteenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V4+ atoms. In the fifteenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V4+ atoms. In the sixteenth Se+1.70- site, Se+1.70- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two equivalent V4+ atoms. In the seventeenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one V4+ and two equivalent Fe2+ atoms. In the eighteenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to three V4+ atoms. In the nineteenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to three V4+ atoms. In the twentieth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two equivalent V4+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2VFeSe10 by Materials Project

FeVNb2Se10 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one FeVNb2Se10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.85 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.79 Å. V2+ is bonded to six Se+1.40- atoms to form distorted VSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.33–2.69 Å. Fe2+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.35–2.47 Å. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent V2+ and one Fe2+ atom. In the fourth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one V2+ and two equivalent Fe2+ atoms. In the fifth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded to three Nb5+ and one V2+ atom to form distorted corner-sharing SeNb3V tetrahedra. In the eighth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to three Nb5+ and one Fe2+ atom. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V2+ atoms. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5V(FeSe10)2 by Materials Project

Nb5V(FeSe10)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Nb5V(FeSe10)2 sheet oriented in the (0, 1, 0) direction. there are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.82 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.77 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.83 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.79 Å. In the fifth Nb5+ site, Nb5+ is bonded to six Se+1.70- atoms to form distorted NbSe6 octahedra that share an edgeedge with one VSe6 octahedra and edges with three FeSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.46–2.77 Å. V3+ is bonded to six Se+1.70- atoms to form distorted VSe6 octahedra that share an edgeedge with one NbSe6 octahedra and edges with three FeSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.39–2.68 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se+1.70- atoms to form FeSe6 octahedra that share an edgeedge with one NbSe6 octahedra, an edgeedge with one FeSe6 octahedra, and edges with two equivalent VSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.41–2.52 Å. In the second Fe3+ site, Fe3+ is bonded to six Se+1.70- atoms to form FeSe6 octahedra that share an edgeedge with one VSe6 octahedra, an edgeedge with one FeSe6 octahedra, and edges with two equivalent NbSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.39–2.56 Å. There are twenty inequivalent Se+1.70- sites. In the first Se+1.70- site, Se+1.70- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+, one V3+, and one Fe3+ atom. In the second Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one Nb5+, one V3+, and one Fe3+ atom. In the third Se+1.70- site, Se+1.70- is bonded in a distorted trigonal non-coplanar geometry to two Nb5+ and one Fe3+ atom. In the fourth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Nb5+ and one Fe3+ atom. In the fifth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the seventh Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the eighth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the ninth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Nb5+ and one Fe3+ atom. In the tenth Se+1.70- site, Se+1.70- is bonded to three Nb5+ and one V3+ atom to form distorted edge-sharing SeNb3V trigonal pyramids. In the eleventh Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Nb5+ and one Fe3+ atom. In the twelfth Se+1.70- site, Se+1.70- is bonded to four Nb5+ atoms to form distorted edge-sharing SeNb4 trigonal pyramids. In the thirteenth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fourteenth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifteenth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixteenth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the seventeenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one Nb5+, one V3+, and one Fe3+ atom. In the eighteenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one V3+ and two Fe3+ atoms. In the nineteenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one Nb5+, one V3+, and one Fe3+ atom. In the twentieth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one Nb5+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗