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DOE OSTI2020

Materials Data on Nb2Tl3CuSe12 by Materials Project

Nb2CuTl3Se12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.33- atoms to form distorted NbSe7 pentagonal bipyramids that share an edgeedge with one CuSe4 tetrahedra and a faceface with one NbSe7 pentagonal bipyramid. There are a spread of Nb–Se bond distances ranging from 2.48–2.92 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.33- atoms to form distorted NbSe7 pentagonal bipyramids that share an edgeedge with one CuSe4 tetrahedra and a faceface with one NbSe7 pentagonal bipyramid. There are a spread of Nb–Se bond distances ranging from 2.48–2.87 Å. Cu1+ is bonded to four Se+1.33- atoms to form CuSe4 tetrahedra that share edges with two NbSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.56 Å. There are three inequivalent Tl+1.67+ sites. In the first Tl+1.67+ site, Tl+1.67+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.60 Å. In the second Tl+1.67+ site, Tl+1.67+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Tl–Se bond distances ranging from 3.26–3.89 Å. In the third Tl+1.67+ site, Tl+1.67+ is bonded in a 7-coordinate geometry to seven Se+1.33- atoms. There are a spread of Tl–Se bond distances ranging from 3.24–3.77 Å. There are twelve inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.33- atom. The Se–Se bond length is 2.42 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 6-coordinate geometry to one Nb5+, one Cu1+, two Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 2.52 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Nb5+, two equivalent Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 3.50 Å. In the fourth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Nb5+, one Cu1+, one Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 2.43 Å. In the fifth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Nb5+, one Cu1+, and four Tl+1.67+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Nb5+, two Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 2.41 Å. In the eighth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Nb5+, two Tl+1.67+, and one Se+1.33- atom. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Nb5+, two Tl+1.67+, and two Se+1.33- atoms. The Se–Se bond length is 3.37 Å. In the tenth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Nb5+ and three Tl+1.67+ atoms. In the eleventh Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Nb5+, one Cu1+, and three Tl+1.67+ atoms. In the twelfth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Tl+1.67+ and five Se+1.33- atoms. The Se–Se bond length is 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nb2CuSe12 by Materials Project

K3Nb2CuSe12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.73 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.88 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of K–Se bond distances ranging from 3.35–4.01 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.33- atoms to form distorted NbSe7 pentagonal bipyramids that share an edgeedge with one CuSe4 tetrahedra and a faceface with one NbSe7 pentagonal bipyramid. There are a spread of Nb–Se bond distances ranging from 2.45–2.97 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.33- atoms to form distorted NbSe7 pentagonal bipyramids that share an edgeedge with one CuSe4 tetrahedra and a faceface with one NbSe7 pentagonal bipyramid. There are a spread of Nb–Se bond distances ranging from 2.46–2.89 Å. Cu3+ is bonded to four Se+1.33- atoms to form CuSe4 tetrahedra that share edges with two NbSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.39–2.55 Å. There are twelve inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three K1+, one Nb5+, and one Se+1.33- atom. The Se–Se bond length is 2.78 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 6-coordinate geometry to two K1+, one Nb5+, one Cu3+, and two Se+1.33- atoms. The Se–Se bond length is 2.55 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to four K1+, one Nb5+, and one Cu3+ atom. In the fourth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and two Se+1.33- atoms. There are one shorter (2.42 Å) and one longer (3.35 Å) Se–Se bond lengths. In the fifth Se+1.33- site, Se+1.33- is bonded in a 6-coordinate geometry to one K1+ and five Se+1.33- atoms. There are a spread of Se–Se bond distances ranging from 2.44–3.52 Å. In the sixth Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four K1+, one Nb5+, and one Cu3+ atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to two K1+, one Nb5+, and one Se+1.33- atom. The Se–Se bond length is 2.43 Å. In the eighth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to two K1+, two Nb5+, and one Se+1.33- atom. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one K1+, two Nb5+, and one Se+1.33- atom. In the tenth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two equivalent K1+, one Nb5+, and two Se+1.33- atoms. The Se–Se bond length is 2.45 Å. In the eleventh Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one K1+, two Nb5+, and one Se+1.33- atom. In the twelfth Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, one Cu3+, and one Se+1.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PdSe10 by Materials Project

K2PdSe10 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+0.60- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.03 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+0.60- atoms. There are a spread of K–Se bond distances ranging from 3.39–4.00 Å. There are two inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded in a rectangular see-saw-like geometry to four Se+0.60- atoms. All Pd–Se bond lengths are 2.49 Å. In the second Pd4+ site, Pd4+ is bonded in a rectangular see-saw-like geometry to four Se+0.60- atoms. All Pd–Se bond lengths are 2.48 Å. There are ten inequivalent Se+0.60- sites. In the first Se+0.60- site, Se+0.60- is bonded in a 1-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. The Se–Se bond length is 2.38 Å. In the second Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Se–Se bond lengths. In the third Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. The Se–Se bond length is 2.38 Å. In the fifth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.41 Å. In the sixth Se+0.60- site, Se+0.60- is bonded in a 1-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. In the seventh Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.39 Å. In the eighth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.42 Å. In the ninth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.39 Å. In the tenth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re9Mo3Se16 by Materials Project

Mo3Re9Se16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to three Re and five Se atoms. There are one shorter (2.65 Å) and two longer (2.70 Å) Mo–Re bond lengths. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. In the second Mo site, Mo is bonded in a 9-coordinate geometry to four Re and five Se atoms. There are a spread of Mo–Re bond distances ranging from 2.65–2.70 Å. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to three Re and five Se atoms. There are one shorter (2.66 Å) and two longer (2.70 Å) Mo–Re bond lengths. There are a spread of Mo–Se bond distances ranging from 2.56–2.68 Å. There are nine inequivalent Re sites. In the first Re site, Re is bonded in a 6-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.66 Å. In the second Re site, Re is bonded in a 5-coordinate geometry to two Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.69 Å. In the third Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the fourth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the fifth Re site, Re is bonded in a distorted square pyramidal geometry to five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.70 Å. In the sixth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.70 Å. In the seventh Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the eighth Re site, Re is bonded in a 5-coordinate geometry to two Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.66 Å. In the ninth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.66 Å. There are sixteen inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to two Mo and one Re atom. In the second Se site, Se is bonded in a 3-coordinate geometry to one Mo and two Re atoms. In the third Se site, Se is bonded in a 3-coordinate geometry to three Re atoms. In the fourth Se site, Se is bonded in a 3-coordinate geometry to three Re atoms. In the fifth Se site, Se is bonded in a 4-coordinate geometry to two Mo and two Re atoms. In the sixth Se site, Se is bonded in a 4-coordinate geometry to one Mo and three Re atoms. In the seventh Se site, Se is bonded in a 4-coordinate geometry to one Mo and three Re atoms. In the eighth Se site, Se is bonded in a 4-coordinate geometry to four Re atoms. In the ninth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the tenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the eleventh Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the twelfth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the thirteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two Mo and two Re atoms. In the fourteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the fifteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the sixteenth Se site, Se is bonded in a 4-coordinate geometry to four Re atoms.

36 MATERIALS SCIENCE↗
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 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↗
DOE OSTI2020

Materials Data on K6PdSe20 by Materials Project

K6PdSe20 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.69 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.54 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.68 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.98 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.88 Å. Pd4+ is bonded in a square co-planar geometry to four Se+0.50- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Pd–Se bond lengths. There are ten inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to four K1+ and two Se+0.50- atoms. There are one shorter (2.36 Å) and one longer (3.80 Å) Se–Se bond lengths. In the second Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+ and three Se+0.50- atoms. There are a spread of Se–Se bond distances ranging from 2.37–3.77 Å. In the third Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+, one Pd4+, and one Se+0.50- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to four K1+ and one Se+0.50- atom. In the fifth Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to two K1+, one Pd4+, and two Se+0.50- atoms. There are one shorter (2.36 Å) and one longer (3.26 Å) Se–Se bond lengths. In the sixth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+ and three Se+0.50- atoms. There are a spread of Se–Se bond distances ranging from 2.37–3.65 Å. In the seventh Se+0.50- site, Se+0.50- is bonded in a distorted water-like geometry to two Se+0.50- atoms. In the eighth Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to one K1+ and six Se+0.50- atoms. The Se–Se bond length is 2.42 Å. In the ninth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+ and two Se+0.50- atoms. In the tenth Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to three K1+ and two Se+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ta2AgSe12 by Materials Project

Rb3Ta2AgSe12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.50–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–4.01 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven Se+1.33- atoms to form distorted TaSe7 pentagonal bipyramids that share an edgeedge with one AgSe4 trigonal pyramid. There are a spread of Ta–Se bond distances ranging from 2.47–2.86 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven Se+1.33- atoms. There are a spread of Ta–Se bond distances ranging from 2.45–2.96 Å. Ag3+ is bonded to four Se+1.33- atoms to form distorted AgSe4 trigonal pyramids that share an edgeedge with one TaSe7 pentagonal bipyramid. There are a spread of Ag–Se bond distances ranging from 2.57–2.79 Å. There are twelve inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one Se+1.33- atom. The Se–Se bond length is 2.45 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one Ag3+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Rb1+ and two Se+1.33- atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Se–Se bond lengths. In the fourth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to four Rb1+, one Ta5+, and one Ag3+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, one Ag3+, and one Se+1.33- atom. In the sixth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Ta5+ atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a 6-coordinate geometry to two Rb1+, one Ta5+, one Ag3+, and two Se+1.33- atoms. The Se–Se bond length is 2.86 Å. In the eighth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one Se+1.33- atom. The Se–Se bond length is 2.43 Å. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one Se+1.33- atom. In the tenth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one Se+1.33- atom. In the eleventh Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to two Rb1+, two Ta5+, and one Se+1.33- atom. In the twelfth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to one Rb1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSe4 by Materials Project

CsSe4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.23 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.25 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.35 Å. There are nine inequivalent Se+0.25- sites. In the first Se+0.25- site, Se+0.25- is bonded in a 5-coordinate geometry to three Cs1+ and two Se+0.25- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Se–Se bond lengths. In the second Se+0.25- site, Se+0.25- is bonded to two equivalent Cs1+ and four Se+0.25- atoms to form corner-sharing SeCs2Se4 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.52 Å) and two longer (2.92 Å) Se–Se bond lengths. In the third Se+0.25- site, Se+0.25- is bonded in a 6-coordinate geometry to three Cs1+ and three Se+0.25- atoms. There are one shorter (2.37 Å) and one longer (3.38 Å) Se–Se bond lengths. In the fourth Se+0.25- site, Se+0.25- is bonded in a 6-coordinate geometry to four Cs1+ and two Se+0.25- atoms. The Se–Se bond length is 3.07 Å. In the fifth Se+0.25- site, Se+0.25- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two equivalent Se+0.25- atoms. Both Se–Se bond lengths are 2.39 Å. In the sixth Se+0.25- site, Se+0.25- is bonded in a 3-coordinate geometry to three Cs1+ and two Se+0.25- atoms. The Se–Se bond length is 2.41 Å. In the seventh Se+0.25- site, Se+0.25- is bonded in a 5-coordinate geometry to two Cs1+ and three Se+0.25- atoms. The Se–Se bond length is 2.42 Å. In the eighth Se+0.25- site, Se+0.25- is bonded in a 4-coordinate geometry to two Cs1+ and two Se+0.25- atoms. In the ninth Se+0.25- site, Se+0.25- is bonded in a 2-coordinate geometry to two Cs1+ and three Se+0.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Se4Cl7 by Materials Project

Bi2Se4Cl7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.55–3.39 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.39 Å. In the third Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.57–3.30 Å. In the fourth Bi+3.50+ site, Bi+3.50+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.57–3.13 Å. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a 2-coordinate geometry to two Se and two Cl1- atoms. There are one shorter (2.35 Å) and one longer (2.37 Å) Se–Se bond lengths. There are one shorter (3.59 Å) and one longer (3.65 Å) Se–Cl bond lengths. In the second Se site, Se is bonded in a distorted T-shaped geometry to two Se and one Cl1- atom. There are one shorter (2.35 Å) and one longer (2.36 Å) Se–Se bond lengths. The Se–Cl bond length is 3.57 Å. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to two Se and two Cl1- atoms. The Se–Se bond length is 2.35 Å. There are one shorter (3.13 Å) and one longer (3.32 Å) Se–Cl bond lengths. In the fourth Se site, Se is bonded in a distorted water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the fifth Se site, Se is bonded in a 3-coordinate geometry to two Se and two Cl1- atoms. There are one shorter (3.54 Å) and one longer (3.66 Å) Se–Cl bond lengths. In the sixth Se site, Se is bonded in a 4-coordinate geometry to two Se and two Cl1- atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Se–Se bond lengths. There are one shorter (3.22 Å) and one longer (3.51 Å) Se–Cl bond lengths. In the seventh Se site, Se is bonded in a distorted L-shaped geometry to two Se atoms. In the eighth Se site, Se is bonded in a distorted T-shaped geometry to two Se and one Cl1- atom. The Se–Cl bond length is 3.45 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+3.50+ and one Se atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Bi+3.50+ and one Se atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi+3.50+ and one Se atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+3.50+ and two Se atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Bi+3.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+3.50+ atoms. In the ninth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Bi+3.50+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi+3.50+ and one Se atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+3.50+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+3.50+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+3.50+ and two Se atoms. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi+3.50+ and two Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSbSe3 by Materials Project

SrSbSe3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.15–3.41 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.11–3.55 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.09–3.65 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.14–3.83 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se+1.67- atoms to form a mixture of distorted edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Sb–Se bond distances ranging from 2.65–3.39 Å. In the second Sb3+ site, Sb3+ is bonded to six Se+1.67- atoms to form a mixture of distorted edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Sb–Se bond distances ranging from 2.61–3.43 Å. In the third Sb3+ site, Sb3+ is bonded to six Se+1.67- atoms to form a mixture of edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Sb–Se bond distances ranging from 2.68–3.14 Å. In the fourth Sb3+ site, Sb3+ is bonded to six Se+1.67- atoms to form a mixture of distorted edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Sb–Se bond distances ranging from 2.61–3.35 Å. There are twelve inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Sb3+ atoms to form distorted SeSrSb5 octahedra that share corners with two equivalent SeSrSb5 octahedra, a cornercorner with one SeSr4Sb trigonal bipyramid, edges with five SeSrSb5 octahedra, edges with two equivalent SeSr4Sb square pyramids, and edges with two equivalent SeSr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the second Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to four Sr2+ and one Se+1.67- atom. The Se–Se bond length is 2.50 Å. In the third Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Sb3+ atoms to form distorted SeSrSb5 octahedra that share corners with two equivalent SeSrSb5 octahedra, a cornercorner with one SeSr4Sb trigonal bipyramid, edges with seven SeSrSb5 octahedra, and edges with four SeSr4Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the fourth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Sb3+ atom to form SeSr4Sb square pyramids that share corners with four SeSr4Sb trigonal bipyramids, edges with two equivalent SeSrSb5 octahedra, edges with two equivalent SeSr4Sb square pyramids, and edges with two SeSr4Sb trigonal bipyramids. In the fifth Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Sb3+ atoms to form distorted SeSrSb5 octahedra that share corners with four SeSrSb5 octahedra, a cornercorner with one SeSr4Sb trigonal bipyramid, edges with eight SeSrSb5 octahedra, and edges with four SeSr4Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the sixth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to three Sr2+ and two equivalent Sb3+ atoms. In the seventh Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.67- atom. The Se–Se bond length is 2.50 Å. In the eighth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Sb3+ atom to form distorted SeSr4Sb trigonal bipyramids that share a cornercorner with one SeSrSb5 octahedra, corners with two equivalent SeSr4Sb square pyramids, corners with two equivalent SeSr4Sb trigonal bipyramids, edges with four SeSrSb5 octahedra, an edgeedge with one SeSr4Sb square pyramid, and edges with three SeSr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the ninth Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to four Sr2+ and two Se+1.67- atoms. In the tenth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Sb3+ atom to form distorted SeSr4Sb trigonal bipyramids that share a cornercorner with one SeSrSb5 octahedra, corners with two equivalent SeSr4Sb square pyramids, corners with two equivalent SeSr4Sb trigonal bipyramids, edges with two equivalent SeSrSb5 octahedra, an edgeedge with one SeSr4Sb square pyramid, and edges with three SeSr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the eleventh Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Sb3+ atom to form distorted SeSr4Sb trigonal bipyramids that share a cornercorner with one SeSrSb5 octahedra, corners with four SeSr4Sb trigonal bipyramids, edges with four SeSrSb5 octahedra, and edges with four SeSr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the twelfth Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to two Sr2+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2As2Se8S(OF6)2 by Materials Project

(AsTe(Se2F3)2)2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four sulfur dioxide molecules and two AsTe(Se2F3)2 sheets oriented in the (0, 0, 1) direction. In each AsTe(Se2F3)2 sheet, there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three Se and two F1- atoms. There are a spread of Te–Se bond distances ranging from 2.61–2.64 Å. There are one shorter (3.01 Å) and one longer (3.11 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Te–Se bond distances ranging from 2.62–2.65 Å. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to one Te4+ and one Se atom. The Se–Se bond length is 2.31 Å. In the second Se site, Se is bonded in a distorted T-shaped geometry to two Se and one F1- atom. The Se–Se bond length is 2.39 Å. The Se–F bond length is 2.99 Å. In the third Se site, Se is bonded in a 3-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–Se bond length is 2.32 Å. The Se–F bond length is 2.92 Å. In the fourth Se site, Se is bonded in a distorted water-like geometry to one Te4+ and one Se atom. The Se–Se bond length is 2.31 Å. In the fifth Se site, Se is bonded in a 2-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–Se bond length is 2.30 Å. The Se–F bond length is 3.15 Å. In the sixth Se site, Se is bonded in a 2-coordinate geometry to one Te4+ and one Se atom. In the seventh Se site, Se is bonded in a water-like geometry to two Se atoms. In the eighth Se site, Se is bonded in a 3-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–F bond length is 3.15 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+, one Te4+, and one Se atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Tl4Se11 by Materials Project

Nb2Tl4Se11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.48–2.88 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.45–2.91 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to ten Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.22–4.03 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to eight Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.09–4.02 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.47 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.92 Å. There are eleven inequivalent Se+1.27- sites. In the first Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Nb5+ and four Tl1+ atoms. In the second Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+ and three Tl1+ atoms. In the third Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Nb5+, three Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.39 Å. In the fourth Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to two Nb5+, two equivalent Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.41 Å. In the fifth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+, three Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.39 Å. In the sixth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+, two Tl1+, and one Se+1.27- atom. In the seventh Se+1.27- site, Se+1.27- is bonded in a 2-coordinate geometry to two Nb5+, three Tl1+, and one Se+1.27- atom. In the eighth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+, three Tl1+, and one Se+1.27- atom. In the ninth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+ and four Tl1+ atoms. In the tenth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+ and four Tl1+ atoms. In the eleventh Se+1.27- site, Se+1.27- is bonded in a 4-coordinate geometry to two Nb5+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4TeSe15 by Materials Project

Cs4TeSe15 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to eight Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.28 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.32 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.10 Å. Te4+ is bonded in a square co-planar geometry to four Se+0.53- atoms. There are two shorter (2.74 Å) and two longer (2.97 Å) Te–Se bond lengths. There are eight inequivalent Se+0.53- sites. In the first Se+0.53- site, Se+0.53- is bonded in a 5-coordinate geometry to three Cs1+ and two Se+0.53- atoms. Both Se–Se bond lengths are 2.38 Å. In the second Se+0.53- site, Se+0.53- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two equivalent Se+0.53- atoms. Both Se–Se bond lengths are 2.39 Å. In the third Se+0.53- site, Se+0.53- is bonded in a 1-coordinate geometry to three Cs1+, one Te4+, and two Se+0.53- atoms. There are one shorter (2.38 Å) and one longer (3.45 Å) Se–Se bond lengths. In the fourth Se+0.53- site, Se+0.53- is bonded in a 6-coordinate geometry to four Cs1+ and two Se+0.53- atoms. The Se–Se bond length is 3.17 Å. In the fifth Se+0.53- site, Se+0.53- is bonded in a 3-coordinate geometry to two Cs1+ and two Se+0.53- atoms. The Se–Se bond length is 2.41 Å. In the sixth Se+0.53- site, Se+0.53- is bonded in a 1-coordinate geometry to two Cs1+, one Te4+, and two Se+0.53- atoms. The Se–Se bond length is 2.41 Å. In the seventh Se+0.53- site, Se+0.53- is bonded in a 4-coordinate geometry to two Cs1+ and two Se+0.53- atoms. In the eighth Se+0.53- site, Se+0.53- is bonded in a 3-coordinate geometry to two Cs1+ and three Se+0.53- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBiSe3 by Materials Project

SrBiSe3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.15–3.42 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.13–3.73 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.11–3.69 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.14–3.61 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Bi–Se bond distances ranging from 2.76–3.35 Å. In the second Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Bi–Se bond distances ranging from 2.71–3.43 Å. In the third Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Bi–Se bond distances ranging from 2.80–3.19 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Bi–Se bond distances ranging from 2.70–3.38 Å. There are twelve inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to four Sr2+ and two Se+1.67- atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Se–Se bond lengths. In the second Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Bi3+ atoms to form SeSrBi5 octahedra that share corners with two equivalent SeSrBi5 octahedra, corners with two SeSr2Bi3 trigonal bipyramids, edges with five SeSrBi5 octahedra, edges with four SeSr4Bi square pyramids, and edges with two equivalent SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the third Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Bi3+ atoms. In the fourth Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Bi3+ atoms to form distorted SeSrBi5 octahedra that share corners with two equivalent SeSrBi5 octahedra, a cornercorner with one SeSr4Bi square pyramid, corners with two equivalent SeSr2Bi3 trigonal bipyramids, edges with seven SeSrBi5 octahedra, and edges with five SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the fifth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share corners with two equivalent SeSr4Bi square pyramids, corners with three SeSr2Bi3 trigonal bipyramids, edges with two equivalent SeSrBi5 octahedra, edges with three SeSr4Bi square pyramids, and edges with three SeSr2Bi3 trigonal bipyramids. In the sixth Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Bi3+ atoms to form SeSrBi5 octahedra that share corners with four SeSrBi5 octahedra, a cornercorner with one SeSr4Bi trigonal bipyramid, edges with eight SeSrBi5 octahedra, edges with two equivalent SeSr4Bi square pyramids, and edges with two equivalent SeSr4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the seventh Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to three Sr2+ and one Se+1.67- atom. In the eighth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi trigonal bipyramids that share a cornercorner with one SeSrBi5 octahedra, corners with two equivalent SeSr4Bi square pyramids, corners with two equivalent SeSr4Bi trigonal bipyramids, edges with two equivalent SeSrBi5 octahedra, an edgeedge with one SeSr4Bi square pyramid, and edges with five SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share a cornercorner with one SeSrBi5 octahedra, corners with two equivalent SeSr4Bi square pyramids, corners with four SeSr2Bi3 trigonal bipyramids, edges with four SeSrBi5 octahedra, edges with three SeSr4Bi square pyramids, and an edgeedge with one SeSr4Bi trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the tenth Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.67- atom. In the eleventh Se+1.67- site, Se+1.67- is bonded to two Sr2+ and three Bi3+ atoms to form distorted SeSr2Bi3 trigonal bipyramids that share corners with three SeSrBi5 octahedra, corners with three SeSr4Bi square pyramids, corners with two equivalent SeSr2Bi3 trigonal bipyramids, edges with three SeSrBi5 octahedra, edges with two equivalent SeSr4Bi square pyramids, and edges with two equivalent SeSr4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–49°. In the twelfth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi trigonal bipyramids that share a cornercorner with one SeSrBi5 octahedra, corners with two equivalent SeSr4Bi square pyramids, corners with two equivalent SeSr4Bi trigonal bipyramids, edges with four SeSrBi5 octahedra, an edgeedge with one SeSr4Bi square pyramid, and edges with three SeSr4Bi trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Ti2P6Se25 by Materials Project

Rb4Ti2P6Se25 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.68- atoms. There are a spread of Rb–Se bond distances ranging from 3.59–4.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.68- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–4.12 Å. Ti4+ is bonded to six Se+1.68- atoms to form TiSe6 octahedra that share edges with three PSe4 tetrahedra. There are a spread of Ti–Se bond distances ranging from 2.56–2.60 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.68- atoms to form PSe4 tetrahedra that share a cornercorner with one PSe4 tetrahedra and an edgeedge with one TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.14–2.34 Å. In the second P5+ site, P5+ is bonded to four Se+1.68- atoms to form PSe4 tetrahedra that share an edgeedge with one TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.15–2.32 Å. In the third P5+ site, P5+ is bonded to four Se+1.68- atoms to form PSe4 tetrahedra that share an edgeedge with one TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.15–2.32 Å. There are thirteen inequivalent Se+1.68- sites. In the first Se+1.68- site, Se+1.68- is bonded in an L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the second Se+1.68- site, Se+1.68- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent P5+ atoms. In the third Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to one Rb1+, one P5+, and one Se+1.68- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the fifth Se+1.68- site, Se+1.68- is bonded in a distorted L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the sixth Se+1.68- site, Se+1.68- is bonded in a distorted L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the seventh Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to two Rb1+ and one P5+ atom. In the eighth Se+1.68- site, Se+1.68- is bonded in a distorted L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the ninth Se+1.68- site, Se+1.68- is bonded in a distorted single-bond geometry to one P5+ and one Se+1.68- atom. The Se–Se bond length is 2.36 Å. In the tenth Se+1.68- site, Se+1.68- is bonded in an L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the eleventh Se+1.68- site, Se+1.68- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the twelfth Se+1.68- site, Se+1.68- is bonded in a distorted water-like geometry to two Se+1.68- atoms. In the thirteenth Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRe3Os3(Se4Cl3)2 by Materials Project

KRe3Os3(Se4Cl3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an octahedral geometry to six Cl1- atoms. There are one shorter (3.10 Å) and five longer (3.12 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.10–3.13 Å. In the third K1+ site, K1+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.10–3.14 Å. In the fourth K1+ site, K1+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.10–3.14 Å. There are twelve inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the second Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the third Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.41 Å. In the fourth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.41 Å. In the fifth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.41 Å. In the sixth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.41 Å. In the seventh Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.41 Å. In the eighth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to three Os, four Se2-, and one Cl1- atom. All Re–Os bond lengths are 2.65 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the ninth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to three Os, four Se2-, and one Cl1- atom. There are two shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the tenth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to three Os, four Se2-, and one Cl1- atom. All Re–Os bond lengths are 2.65 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the eleventh Re7+ site, Re7+ is bonded in a 5-coordinate geometry to three Os, four Se2-, and one Cl1- atom. All Re–Os bond lengths are 2.65 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the twelfth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.42 Å. There are twelve inequivalent Os sites. In the first Os site, Os is bonded in a 1-coordinate geometry to three Re7+, four Se2-, and one Cl1- atom. There are two shorter (2.51 Å) and two longer (2.53 Å) Os–Se bond lengths. The Os–Cl bond length is 2.41 Å. In the second Os site, Os is bonded in a 1-coordinate geometry to three Re7+, four Se2-, and one Cl1- atom. All Os–Se bond lengths are 2.52 Å. The Os–Cl bond length is 2.41 Å. In the third Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are one shorter (2.52 Å) and three longer (2.53 Å) Os–Se bond lengths. The Os–Cl bond length is 2.40 Å. In the fourth Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.41 Å. In the fifth Os site, Os is bonded in a 1-coordinate geometry to three Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.40 Å. In the sixth Os site, Os is bonded in a 1-coordinate geometry to three Re7+, four Se2-, and one Cl1- atom. There are three shorter (2.52 Å) and one longer (2.53 Å) Os–Se bond lengths. The Os–Cl bond length is 2.40 Å. In the seventh Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.40 Å. In the eighth Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.41 Å. In the ninth Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.40 Å. In the tenth Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.40 Å. In the eleventh Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.40 Å. In the twelfth Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.41 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Re7+ and one Os atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Re7+ and one Os atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re7+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re7+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the eleventh Se2- site, Se2- is bonded in a 6-coordinate geometry to one Re7+ and two Os atoms. In the twelfth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Re7+ and one Os atom. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.42 Å. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.42 Å. In the twenty-first Se2- site, Se2- is bonded in a 6-coordinate geometry to one Re7+ and two Os atoms. In the twenty-second Se2- site, Se2- is bonded in a 6-coordinate geometry to two Re7+ and one Os atom. In the twenty-third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the twenty-fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the twenty-fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Os and one Cl1- atom. The Se–Cl bond length is 3.42 Å. In the twenty-sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Os and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the twenty-seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re7+ and two Os atoms. In the twenty-eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re7+ and two Os atoms. In the twenty-ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the thirtieth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the thirty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the thirty-second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Os, and one Se2- atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Os, and one Se2- atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Re7+ atom. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Os atom. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nb2Se11 by Materials Project

K3Nb2Se11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.18- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.75 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.18- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.91 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to ten Se+1.18- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.93 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.18- atoms. There are a spread of Nb–Se bond distances ranging from 2.40–3.02 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.18- atoms. There are a spread of Nb–Se bond distances ranging from 2.40–3.00 Å. There are eleven inequivalent Se+1.18- sites. In the first Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two equivalent K1+, one Nb5+, and one Se+1.18- atom. In the third Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to one K1+ and one Nb5+ atom. In the fourth Se+1.18- site, Se+1.18- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.41 Å. In the fifth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to one K1+, two Nb5+, and one Se+1.18- atom. In the sixth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Nb5+ atom. In the seventh Se+1.18- site, Se+1.18- is bonded to four K1+ and one Nb5+ atom to form distorted edge-sharing SeK4Nb square pyramids. In the eighth Se+1.18- site, Se+1.18- is bonded in a 5-coordinate geometry to two K1+, two Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.41 Å. In the ninth Se+1.18- site, Se+1.18- is bonded in a 2-coordinate geometry to two K1+, one Nb5+, and one Se+1.18- atom. In the tenth Se+1.18- site, Se+1.18- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the eleventh Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗