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DOE OSTI2020

Materials Data on Rb2BaNb2Se11 by Materials Project

Rb2BaNb2Se11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to ten Se+1.27- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.80 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.59 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.27- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–2.98 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.27- atoms. There are a spread of Nb–Se bond distances ranging from 2.40–2.92 Å. There are eleven inequivalent Se+1.27- sites. In the first Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.44 Å. In the second Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two Rb1+, one Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.44 Å. In the third Se+1.27- site, Se+1.27- is bonded in a 2-coordinate geometry to two Rb1+, two Nb5+, and one Se+1.27- atom. In the fourth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom. In the fifth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two Rb1+, one Ba2+, and one Nb5+ atom. In the sixth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to three Rb1+, one Ba2+, and one Nb5+ atom. In the seventh Se+1.27- site, Se+1.27- is bonded in a distorted L-shaped geometry to two Rb1+ and two Nb5+ atoms. In the eighth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to three Rb1+ and one Nb5+ atom. In the ninth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.99 Å. In the tenth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+ and one Nb5+ atom. In the eleventh Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+, one Ba2+, two Nb5+, and two Se+1.27- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Ti6AgSe27 by Materials Project

Rb5Ti6AgSe27 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–4.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–3.81 Å. In the third Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve Se+1.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.72–4.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–Se bond distances ranging from 2.54–2.80 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.76 Å. Ag1+ is bonded to six Se+1.11- atoms to form AgSe6 octahedra that share corners with six TiSe7 pentagonal bipyramids. There are three shorter (2.88 Å) and three longer (2.91 Å) Ag–Se bond lengths. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Rb1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.42 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Rb1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, one Ag1+, and one Se+1.11- atom. The Se–Se bond length is 2.41 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Rb1+, one Ti4+, one Ag1+, and one Se+1.11- atom. In the sixth Se+1.11- site, Se+1.11- is bonded to four Rb1+ and two Ti4+ atoms to form distorted face-sharing SeRb4Ti2 octahedra. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Rb1+, two Ti4+, and one Se+1.11- atom. In the eighth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Rb1+, one Ti4+, and one Se+1.11- atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to two Rb1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Pr2Se3)4 by Materials Project

Ca(Pr2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to eight Se atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.01–3.24 Å. There are eight inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.23 Å. In the second Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the third Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the fourth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.22 Å. In the fifth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.23 Å. In the sixth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.22 Å. In the seventh Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.22 Å. In the eighth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.21 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded to one Ca and five Pr atoms to form distorted SeCaPr5 octahedra that share corners with fifteen SeCaPr5 octahedra, edges with six SeCaPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the third Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the sixth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with fifteen SeCaPr5 octahedra, edges with six SeCaPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the eleventh Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Ce2Se3)4 by Materials Project

Ca(Ce2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to eight Se atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 2.99–3.19 Å. There are eight inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.17 Å. In the second Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the third Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the fourth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.16 Å. In the fifth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are four shorter (3.00 Å) and four longer (3.16 Å) Ce–Se bond lengths. In the sixth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the seventh Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six CeSe8 hexagonal bipyramids. There are four shorter (3.01 Å) and four longer (3.16 Å) Ce–Se bond lengths. In the eighth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded to one Ca and five Ce atoms to form distorted SeCaCe5 octahedra that share corners with fifteen SeCaCe5 octahedra, edges with six SeCaCe5 octahedra, and faces with five SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the sixth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se site, Se is bonded to six Ce atoms to form distorted SeCe6 octahedra that share corners with fifteen SeCaCe5 octahedra, edges with six SeCaCe5 octahedra, and faces with five SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the twelfth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Tl4Se11 by Materials Project

Ta2Tl4Se11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.45–2.87 Å. In the second Ta5+ site, Ta5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.47–2.85 Å. There are four inequivalent Tl1+ sites. In the first 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 3.09–3.89 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.54 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.22–3.37 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.73 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 Ta5+ and four Tl1+ atoms. In the second Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+ and four Tl1+ atoms. In the third Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+ and two Tl1+ atoms. In the fourth Se+1.27- site, Se+1.27- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Tl1+ atoms. In the fifth Se+1.27- site, Se+1.27- is bonded in a 4-coordinate geometry to two Ta5+ and two Tl1+ atoms. In the sixth Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Ta5+, three Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.40 Å. In the seventh Se+1.27- site, Se+1.27- is bonded in a distorted single-bond geometry to one Ta5+ 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 Ta5+, two equivalent Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.41 Å. In the ninth Se+1.27- site, Se+1.27- is bonded in a distorted single-bond geometry to one Ta5+ and three Tl1+ atoms. In the tenth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+ and two Tl1+ atoms. In the eleventh Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to two Ta5+, two equivalent Tl1+, and one Se+1.27- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nb2AsSe11 by Materials Project

K3Nb2AsSe11 crystallizes in the monoclinic Cc 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 ten Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.33–4.07 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.75 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.83 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.37–2.95 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.38–2.90 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.45- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.48 Å. There are eleven inequivalent Se+1.45- sites. In the first Se+1.45- site, Se+1.45- is bonded in a distorted L-shaped geometry to three K1+, one Nb5+, and one As3+ atom. In the second Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the third Se+1.45- site, Se+1.45- is bonded in an L-shaped geometry to one K1+, one Nb5+, and one As3+ atom. In the fourth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.39 Å. In the fifth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two K1+, one Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.40 Å. In the sixth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom. In the seventh Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom. In the eighth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to three K1+ and two Nb5+ atoms. In the ninth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to one K1+, two Nb5+, and one Se+1.45- atom. In the tenth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two K1+, two Nb5+, and one Se+1.45- atom. In the eleventh Se+1.45- site, Se+1.45- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nb5+, and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Se10Br3 by Materials Project

Nb3Se10Br3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Nb3Se10Br3 sheet oriented in the (1, 0, -1) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.58–2.74 Å. Both Nb–Br bond lengths are 2.73 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.20- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.72 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.59–2.74 Å. There are one shorter (2.73 Å) and one longer (2.74 Å) Nb–Br bond lengths. There are twelve inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the second Se+1.20- site, Se+1.20- is bonded in a 4-coordinate geometry to two Nb5+, one Se+1.20-, and one Br1- atom. The Se–Se bond length is 2.39 Å. The Se–Br bond length is 3.14 Å. In the third Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fourth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the seventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a 4-coordinate geometry to two Nb5+, one Se+1.20-, and one Br1- atom. The Se–Se bond length is 2.39 Å. The Se–Br bond length is 3.14 Å. In the ninth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the tenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eleventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.20- atom. In the twelfth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.20- atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na(Ti2Se9)3 by Materials Project

K5Na(Ti2Se9)3 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.11- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.64 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Se+1.11- atoms. There are a spread of K–Se bond distances ranging from 3.60–3.93 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of K–Se bond distances ranging from 3.51–3.64 Å. Na1+ is bonded to six Se+1.11- atoms to form NaSe6 octahedra that share corners with six TiSe7 pentagonal bipyramids. There are three shorter (3.02 Å) and three longer (3.05 Å) Na–Se bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one NaSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.76 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one NaSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ti–Se bond distances ranging from 2.52–2.80 Å. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.41 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+1.11- site, Se+1.11- is bonded to four K1+ and two Ti4+ atoms to form distorted face-sharing SeK4Ti2 octahedra. In the fifth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one K1+, one Ti4+, and one Se+1.11- atom. In the sixth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to two K1+ and one Ti4+ atom. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+ and two Ti4+ atoms. In the eighth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Ti4+, and one Se+1.11- atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+, two Ti4+, and one Se+1.11- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Nb2AsSe11 by Materials Project

Rb3Nb2AsSe11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten Se+1.45- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–4.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.45- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–4.09 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.45- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.76 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.38–2.91 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.37–2.97 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.45- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.47 Å. There are eleven inequivalent Se+1.45- sites. In the first Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four Rb1+ and one Nb5+ atom. In the second Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to three Rb1+ and one Nb5+ atom. In the third Se+1.45- site, Se+1.45- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb5+ atom. In the fourth Se+1.45- site, Se+1.45- is bonded in a distorted L-shaped geometry to three Rb1+, one Nb5+, and one As3+ atom. In the fifth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Rb1+, two Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.39 Å. In the sixth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two Rb1+, one Nb5+, and one Se+1.45- atom. In the seventh Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Rb1+, one Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.39 Å. In the eighth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Rb1+, two Nb5+, and one Se+1.45- atom. In the ninth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nb5+, and one As3+ atom. In the tenth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to three Rb1+ and two Nb5+ atoms. In the eleventh Se+1.45- site, Se+1.45- is bonded in an L-shaped geometry to one Nb5+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Nb2AsSe11 by Materials Project

Cs3Nb2AsSe11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eleven Se+1.45- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.45- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–4.38 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.45- atoms. There are a spread of Cs–Se bond distances ranging from 3.55–4.28 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.45- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–2.94 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.45- atoms. There are a spread of Nb–Se bond distances ranging from 2.36–2.98 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.45- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.48 Å. There are eleven inequivalent Se+1.45- sites. In the first Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four Cs1+ and one Nb5+ atom. In the second Se+1.45- site, Se+1.45- is bonded in a distorted single-bond geometry to four Cs1+ and one Nb5+ atom. In the third Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Cs1+, two Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.40 Å. In the fourth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Cs1+, two Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.38 Å. In the fifth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two Cs1+, one Nb5+, and one Se+1.45- atom. In the sixth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Nb5+, and one As3+ atom. In the seventh Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to three Cs1+, one Nb5+, and one Se+1.45- atom. In the eighth Se+1.45- site, Se+1.45- is bonded in a distorted L-shaped geometry to three Cs1+, one Nb5+, and one As3+ atom. In the ninth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to three Cs1+ and two Nb5+ atoms. In the tenth Se+1.45- site, Se+1.45- is bonded in an L-shaped geometry to two equivalent Cs1+, one Nb5+, and one As3+ atom. In the eleventh Se+1.45- site, Se+1.45- is bonded in a distorted single-bond geometry to three Cs1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ta2AsSe11 by Materials Project

K3Ta2AsSe11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.72 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.45–4.04 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.32–4.07 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.37–2.93 Å. In the second Ta5+ site, Ta5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.37–2.88 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.45- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.48 Å. There are eleven inequivalent Se+1.45- sites. In the first Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one Se+1.45- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.45- site, Se+1.45- is bonded in a distorted L-shaped geometry to three K1+, one Ta5+, and one As3+ atom. In the third Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to four K1+ and two Ta5+ atoms. In the fourth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the fifth Se+1.45- site, Se+1.45- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ta5+, and one As3+ atom. In the sixth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two K1+, one Ta5+, and one Se+1.45- atom. The Se–Se bond length is 2.41 Å. In the seventh Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one Se+1.45- atom. In the eighth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four K1+ and one Ta5+ atom. In the ninth Se+1.45- site, Se+1.45- is bonded in an L-shaped geometry to one K1+, one Ta5+, and one As3+ atom. In the tenth Se+1.45- site, Se+1.45- is bonded in a distorted single-bond geometry to four K1+ and one Ta5+ atom. In the eleventh Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one Se+1.45- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Sn8Se20O9 by Materials Project

K8Sn8Se20O9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three equivalent Se+1.10- and three equivalent O2- atoms. All K–Se bond lengths are 3.63 Å. All K–O bond lengths are 2.91 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to three equivalent Se+1.10- and three equivalent O2- atoms. All K–Se bond lengths are 3.75 Å. All K–O bond lengths are 3.41 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to three Se+1.10- and two O2- atoms. There are two shorter (3.33 Å) and one longer (3.69 Å) K–Se bond lengths. There are one shorter (2.65 Å) and one longer (2.79 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to four Se+1.10- and two O2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.70 Å. There are one shorter (2.61 Å) and one longer (3.21 Å) K–O bond lengths. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se+1.10- atoms to form a mixture of edge and corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.62–2.93 Å. In the second Sn4+ site, Sn4+ is bonded to four Se+1.10- atoms to form a mixture of edge and corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.63–2.67 Å. In the third Sn4+ site, Sn4+ is bonded to four Se+1.10- atoms to form corner-sharing SnSe4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.62 Å) Sn–Se bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to four Se+1.10- atoms to form corner-sharing SnSe4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.63 Å) Sn–Se bond lengths. There are eight inequivalent Se+1.10- sites. In the first Se+1.10- site, Se+1.10- is bonded in a 4-coordinate geometry to three equivalent K1+, one Sn4+, and one Se+1.10- atom. The Se–Se bond length is 2.90 Å. In the second Se+1.10- site, Se+1.10- is bonded in a 4-coordinate geometry to three equivalent K1+, one Sn4+, one Se+1.10-, and three equivalent O2- atoms. All Se–O bond lengths are 3.53 Å. In the third Se+1.10- site, Se+1.10- is bonded in a 2-coordinate geometry to one K1+ and two Sn4+ atoms. In the fourth Se+1.10- site, Se+1.10- is bonded in a 4-coordinate geometry to two K1+ and two Sn4+ atoms. In the fifth Se+1.10- site, Se+1.10- is bonded in a 4-coordinate geometry to two K1+ and two Sn4+ atoms. In the sixth Se+1.10- site, Se+1.10- is bonded in a 4-coordinate geometry to two K1+ and two Sn4+ atoms. In the seventh Se+1.10- site, Se+1.10- is bonded in a distorted water-like geometry to one Sn4+ and two O2- atoms. Both Se–O bond lengths are 1.69 Å. In the eighth Se+1.10- site, Se+1.10- is bonded in a 1-coordinate geometry to one Sn4+ and two O2- atoms. There are one shorter (1.74 Å) and one longer (3.12 Å) Se–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Se+1.10- atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one Se+1.10- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Se+1.10- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Sn3Se9NO4 by Materials Project

Zn3Sn3NSe9O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se+1.33- atoms to form distorted ZnSe4 trigonal pyramids that share corners with two equivalent SnSe4 tetrahedra and corners with three SnSe4 trigonal pyramids. There are a spread of Zn–Se bond distances ranging from 2.37–3.05 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to one N3+ and three Se+1.33- atoms. The Zn–N bond length is 1.95 Å. There are a spread of Zn–Se bond distances ranging from 2.46–2.58 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.14 Å. There are three inequivalent Sn+3.67+ sites. In the first Sn+3.67+ site, Sn+3.67+ is bonded to four Se+1.33- atoms to form SnSe4 tetrahedra that share corners with two equivalent ZnSe4 trigonal pyramids and corners with two SnSe4 trigonal pyramids. There are a spread of Sn–Se bond distances ranging from 2.53–2.71 Å. In the second Sn+3.67+ site, Sn+3.67+ is bonded to four Se+1.33- atoms to form distorted SnSe4 trigonal pyramids that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one ZnSe4 trigonal pyramid, and a cornercorner with one SnSe4 trigonal pyramid. There are a spread of Sn–Se bond distances ranging from 2.68–3.28 Å. In the third Sn+3.67+ site, Sn+3.67+ is bonded to four Se+1.33- atoms to form distorted SnSe4 trigonal pyramids that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one SnSe4 trigonal pyramid, and corners with two equivalent ZnSe4 trigonal pyramids. There are a spread of Sn–Se bond distances ranging from 2.57–2.81 Å. N3+ is bonded in a 3-coordinate geometry to one Zn2+ and two Se+1.33- atoms. There are one shorter (2.52 Å) and one longer (2.74 Å) N–Se bond lengths. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Sn+3.67+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to one Zn2+, two Sn+3.67+, and one O2- atom. The Se–O bond length is 1.78 Å. In the third Se+1.33- site, Se+1.33- is bonded in a distorted water-like geometry to one Zn2+ and one Sn+3.67+ atom. In the fourth Se+1.33- site, Se+1.33- is bonded in a distorted see-saw-like geometry to one Zn2+, one Sn+3.67+, one Se+1.33-, and one O2- atom. The Se–Se bond length is 2.50 Å. The Se–O bond length is 3.20 Å. In the fifth Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to two Sn+3.67+ and one O2- atom. The Se–O bond length is 1.75 Å. In the sixth Se+1.33- site, Se+1.33- is bonded in a distorted water-like geometry to one Zn2+ and one Sn+3.67+ atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to two Sn+3.67+ and one N3+ atom. In the eighth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to one Sn+3.67+, one N3+, and two O2- atoms. There is one shorter (1.70 Å) and one longer (1.74 Å) Se–O bond length. In the ninth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Zn2+, one Sn+3.67+, and one Se+1.33- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one Se+1.33- atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Zn2+ and one Se+1.33- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se+1.33- atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zn2+ and two Se+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SnAs2Se9 by Materials Project

Cs2SnAs2Se9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–4.24 Å. Sn2+ is bonded in an octahedral geometry to six Se+1.33- atoms. There are a spread of Sn–Se bond distances ranging from 2.72–2.83 Å. There are two inequivalent As4+ sites. In the first As4+ site, As4+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.33- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.53 Å. In the second As4+ site, As4+ is bonded in a trigonal non-coplanar geometry to three Se+1.33- atoms. There are a spread of As–Se bond distances ranging from 2.36–2.47 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two Cs1+, one Sn2+, and one Se+1.33- atom. The Se–Se bond length is 2.38 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to three Cs1+, one Sn2+, and one As4+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one Sn2+, and one Se+1.33- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, one Sn2+, and one As4+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one As4+, and one Se+1.33- atom. The Se–Se bond length is 2.35 Å. In the sixth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Cs1+, one As4+, and one Se+1.33- atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one Sn2+, and one Se+1.33- atom. In the eighth Se+1.33- site, Se+1.33- is bonded in a distorted water-like geometry to two equivalent Cs1+, one Sn2+, and one As4+ atom. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one As4+, and one Se+1.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Se3 by Materials Project

Hf2Se3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Hf sites. In the first Hf site, Hf is bonded to six Se atoms to form a mixture of edge, face, and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.59–2.79 Å. In the second Hf site, Hf is bonded to six Se atoms to form a mixture of edge, face, and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.58–2.79 Å. In the third Hf site, Hf is bonded to six Se atoms to form a mixture of edge, face, and corner-sharing HfSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Hf–Se bond distances ranging from 2.62–2.76 Å. In the fourth Hf site, Hf is bonded to six Se atoms to form a mixture of edge and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.63–2.74 Å. In the fifth Hf site, Hf is bonded to six Se atoms to form a mixture of edge and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.62–2.74 Å. In the sixth Hf site, Hf is bonded to six Se atoms to form a mixture of edge and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.63–2.74 Å. In the seventh Hf site, Hf is bonded to six Se atoms to form a mixture of edge, face, and corner-sharing HfSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Hf–Se bond distances ranging from 2.62–2.75 Å. In the eighth Hf site, Hf is bonded to six Se atoms to form a mixture of edge and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.63–2.73 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the second Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the fourth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the fifth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the sixth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the seventh Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the eighth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the ninth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the tenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the eleventh Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the twelfth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNb2PSe10 by Materials Project

RbNb2PSe10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Se+1.40- atoms. There are a spread of Rb–Se bond distances ranging from 3.64–4.14 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.64–2.82 Å. In the second Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form distorted NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.64–2.80 Å. P5+ is bonded to four Se+1.40- atoms to form PSe4 tetrahedra that share edges with two NbSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.17–2.26 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 Nb4+ and one Se+1.40- atom. The Se–Se bond length is 2.32 Å. In the second Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Rb1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.36 Å. In the third Se+1.40- site, Se+1.40- is bonded in a distorted L-shaped geometry to one Rb1+, one Nb4+, and one P5+ atom. In the fourth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two Nb4+ and one P5+ atom. In the fifth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Rb1+, two Nb4+, and one Se+1.40- atom. In the sixth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Rb1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.34 Å. In the seventh Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nb4+, and one P5+ atom. In the eighth Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one P5+ atom. In the ninth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Rb1+, two Nb4+, and one Se+1.40- atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Rb1+, two Nb4+, and one Se+1.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2B4Se13 by Materials Project

Ba2B4Se13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Se+0.77- atoms. There are a spread of Ba–Se bond distances ranging from 3.39–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+0.77- atoms. There are a spread of Ba–Se bond distances ranging from 3.40–3.84 Å. There are four inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.07 Å) and one longer (2.08 Å) B–Se bond lengths. In the second B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.07–2.09 Å. In the third B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.05 Å) and one longer (2.06 Å) B–Se bond lengths. In the fourth B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.04–2.07 Å. There are thirteen inequivalent Se+0.77- sites. In the first Se+0.77- site, Se+0.77- is bonded in a distorted water-like geometry to two Ba2+ and two B+1.50+ atoms. In the second Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two Ba2+ and one B+1.50+ atom. In the third Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the fourth Se+0.77- site, Se+0.77- is bonded in a water-like geometry to one Ba2+ and two B+1.50+ atoms. In the fifth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two Ba2+ and one B+1.50+ atom. In the sixth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the seventh Se+0.77- site, Se+0.77- is bonded in a distorted water-like geometry to one Ba2+ and two B+1.50+ atoms. In the eighth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two Ba2+ and one B+1.50+ atom. In the ninth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B+1.50+ atom. In the tenth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the eleventh Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B+1.50+ atom. In the twelfth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the thirteenth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Se9 by Materials Project

Nb2Se9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Nb2Se9 ribbon oriented in the (1, 1, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.11- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.76 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.11- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.76 Å. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.34 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.34 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a distorted L-shaped geometry to two Nb5+ atoms. In the sixth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. In the eighth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.11- atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.11- atom.

36 MATERIALS SCIENCE↗