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DOE OSTI2020

Materials Data on Li2B2Se5 by Materials Project

Li2B2Se5 is Chalcostibite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five Se+0.40- atoms to form distorted LiSe5 square pyramids that share a cornercorner with one LiSe5 square pyramid, corners with eight equivalent BSe4 tetrahedra, and edges with two equivalent LiSe5 square pyramids. There are a spread of Li–Se bond distances ranging from 2.59–2.85 Å. B is bonded to four Se+0.40- atoms to form BSe4 tetrahedra that share corners with eight equivalent LiSe5 square pyramids and corners with three equivalent BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.07–2.09 Å. There are three inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded to two equivalent Li1+ and two equivalent B atoms to form corner-sharing SeLi2B2 tetrahedra. In the second Se+0.40- site, Se+0.40- is bonded to two equivalent Li1+ and two equivalent B atoms to form a mixture of distorted corner and edge-sharing SeLi2B2 tetrahedra. In the third Se+0.40- site, Se+0.40- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti19Se20 by Materials Project

Ti19Se20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ti+2.11+ sites. In the first Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ti–Se bond distances ranging from 2.57–2.63 Å. In the second Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ti–Se bond distances ranging from 2.57–2.66 Å. In the third Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ti–Se bond distances ranging from 2.57–2.64 Å. In the fourth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ti–Se bond distances ranging from 2.59–2.67 Å. In the fifth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ti–Se bond distances ranging from 2.57–2.65 Å. In the sixth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ti–Se bond distances ranging from 2.57–2.66 Å. In the seventh Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ti–Se bond distances ranging from 2.58–2.64 Å. In the eighth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Ti–Se bond distances ranging from 2.57–2.63 Å. In the ninth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are four shorter (2.60 Å) and two longer (2.62 Å) Ti–Se bond lengths. In the tenth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–Se bond distances ranging from 2.59–2.62 Å. In the eleventh Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.57 Å) and two longer (2.62 Å) Ti–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with six SeTi6 pentagonal pyramids, edges with five SeTi6 pentagonal pyramids, and edges with three equivalent SeTi5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ti+2.11+ atoms. In the third Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with three SeTi6 pentagonal pyramids, edges with nine SeTi6 pentagonal pyramids, and edges with two equivalent SeTi5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with three equivalent SeTi6 pentagonal pyramids, corners with two equivalent SeTi5 trigonal bipyramids, and edges with ten SeTi6 pentagonal pyramids. In the fifth Se2- site, Se2- is bonded to five Ti+2.11+ atoms to form distorted SeTi5 trigonal bipyramids that share corners with three SeTi6 pentagonal pyramids, corners with two equivalent SeTi5 trigonal bipyramids, and edges with eight SeTi6 pentagonal pyramids. In the sixth Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form a mixture of distorted corner and edge-sharing SeTi6 pentagonal pyramids. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ti+2.11+ atoms. In the eighth Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with five SeTi6 pentagonal pyramids, a cornercorner with one SeTi5 trigonal bipyramid, and edges with ten SeTi6 pentagonal pyramids. In the ninth Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with five SeTi6 pentagonal pyramids, edges with nine SeTi6 pentagonal pyramids, and an edgeedge with one SeTi5 trigonal bipyramid. In the tenth Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with three SeTi6 pentagonal pyramids, edges with nine SeTi6 pentagonal pyramids, and edges with two equivalent SeTi5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGaSe3 by Materials Project

CsGaSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 3.79–4.35 Å. Ga3+ is bonded to four Se+1.33- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. There are three inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ga3+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Ga3+ atoms. In the third Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Se5Cl7 by Materials Project

Nb3Se5Cl7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one Nb3Se5Cl7 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Nb+3.67+ sites. In the first Nb+3.67+ site, Nb+3.67+ is bonded in a 8-coordinate geometry to four Se+0.80- and four Cl1- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.66 Å. There are a spread of Nb–Cl bond distances ranging from 2.58–2.66 Å. In the second Nb+3.67+ site, Nb+3.67+ is bonded in a distorted octahedral geometry to one Se+0.80- and five Cl1- atoms. The Nb–Se bond length is 2.30 Å. There are a spread of Nb–Cl bond distances ranging from 2.34–2.83 Å. There are three inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded in a 2-coordinate geometry to two equivalent Nb+3.67+ atoms. In the second Se+0.80- site, Se+0.80- is bonded in a 10-coordinate geometry to two equivalent Nb+3.67+ atoms. In the third Se+0.80- site, Se+0.80- is bonded in a single-bond geometry to one Nb+3.67+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb+3.67+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb+3.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Nb+3.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPAuSe3 by Materials Project

AuTlPSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Au1- is bonded in a distorted linear geometry to two equivalent Tl1+ and two equivalent Se+1.67- atoms. Both Au–Tl bond lengths are 3.55 Å. Both Au–Se bond lengths are 2.45 Å. Tl1+ is bonded in a 1-coordinate geometry to two equivalent Au1- and nine Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.26–3.75 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.67- atoms. There are one shorter (2.18 Å) and two longer (2.26 Å) P–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P5+ atom. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to one Au1-, three equivalent Tl1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSnSe3 by Materials Project

CsSnSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.21 Å. Sn4+ is bonded to five Se+1.67- atoms to form edge-sharing SnSe5 trigonal bipyramids. There are a spread of Sn–Se bond distances ranging from 2.58–2.82 Å. There are three inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Sn4+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Sn4+ atom. In the third Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Mo3Se7Br10 by Materials Project

Mo3Te2Se7Br10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and one Br1- atom to form distorted face-sharing MoSe5Br pentagonal pyramids. There are a spread of Mo–Se bond distances ranging from 2.48–2.65 Å. The Mo–Br bond length is 2.69 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two equivalent Br1- atoms to form distorted MoSe5Br2 pentagonal bipyramids that share an edgeedge with one MoSe5Br2 pentagonal bipyramid, a faceface with one MoSe5Br2 pentagonal bipyramid, and a faceface with one MoSe5Br pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.50–2.65 Å. There are one shorter (2.68 Å) and one longer (2.73 Å) Mo–Br bond lengths. In the third Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two equivalent Br1- atoms to form distorted MoSe5Br2 pentagonal bipyramids that share an edgeedge with one MoSe5Br2 pentagonal bipyramid, a faceface with one MoSe5Br2 pentagonal bipyramid, and a faceface with one MoSe5Br pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.50–2.65 Å. There are one shorter (2.68 Å) and one longer (2.74 Å) Mo–Br bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.53–2.88 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.57–2.99 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to two Mo+5.33+ and one Br1- atom. The Se–Br bond length is 3.27 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two Mo+5.33+, one Se2-, and four Br1- atoms. The Se–Se bond length is 2.34 Å. There are a spread of Se–Br bond distances ranging from 3.10–3.96 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Mo+5.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+, one Se2-, and one Br1- atom. The Se–Se bond length is 2.34 Å. The Se–Br bond length is 3.18 Å. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+, one Se2-, and one Br1- atom. The Se–Br bond length is 3.58 Å. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ and one Se2- atom. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mo+5.33+ and one Se2- atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mo+5.33+ and one Se2- atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Te4+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Mo+5.33+ and one Te4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to one Te4+ and three Se2- atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ and one Se2- atom. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb17Ir3Se40 by Materials Project

Nb7Ir3Se20(NbSe2)10 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Nb7Ir3Se20 sheets oriented in the (1, 0, -1) direction and two NbSe2 sheets oriented in the (1, 0, -1) direction. In each Nb7Ir3Se20 sheet, there are four inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.52–2.73 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are four shorter (2.67 Å) and two longer (2.71 Å) Nb–Se bond lengths. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.49–2.81 Å. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.50–2.76 Å. There are two inequivalent Ir+3.33+ sites. In the first Ir+3.33+ site, Ir+3.33+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Ir–Se bond distances ranging from 2.52–2.58 Å. In the second Ir+3.33+ site, Ir+3.33+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four equivalent NbSe6 octahedra. There are four shorter (2.57 Å) and two longer (2.61 Å) Ir–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In each NbSe2 sheet, there are five inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.59–2.73 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.73 Å. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.75 Å. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are four shorter (2.65 Å) and two longer (2.66 Å) Nb–Se bond lengths. In the fifth Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.56–2.72 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+4.12+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Nb+4.12+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni19Se20 by Materials Project

Ni19Se20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ni+2.11+ sites. In the first Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ni–Se bond distances ranging from 2.46–2.54 Å. In the second Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–Se bond distances ranging from 2.44–2.57 Å. In the third Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.48 Å) and two longer (2.52 Å) Ni–Se bond lengths. In the fourth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.45–2.57 Å. In the fifth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.46–2.58 Å. In the sixth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–Se bond distances ranging from 2.42–2.57 Å. In the seventh Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ni–Se bond distances ranging from 2.48–2.53 Å. In the eighth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–Se bond distances ranging from 2.46–2.56 Å. In the ninth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–Se bond distances ranging from 2.46–2.57 Å. In the tenth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.47–2.52 Å. In the eleventh Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.46 Å) and four longer (2.51 Å) Ni–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.11+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3In2Se5 by Materials Project

Tl3In2Se5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are five inequivalent Tl+1.67+ sites. In the first Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are one shorter (3.51 Å) and seven longer (3.52 Å) Tl–Se bond lengths. In the second Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. All Tl–Se bond lengths are 3.52 Å. In the third Tl+1.67+ site, Tl+1.67+ is bonded to four Se2- atoms to form TlSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Tl–Se bond lengths are 2.73 Å. In the fourth Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.47–3.54 Å. In the fifth Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.48–3.54 Å. There are four inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the second In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the third In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the fourth In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share edges with two equivalent TlSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å) In–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. The Se–Tl bond length is 2.73 Å. The Se–In bond length is 2.65 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl+1.67+ and two In+2.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl+1.67+ and two In+2.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl+1.67+ and two equivalent In+2.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl+1.67+ and two In+2.50+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl+1.67+ and two equivalent In+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSe3 by Materials Project

BaSe3 is Barium trisulfide structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba is bonded to twelve Se atoms to form a mixture of distorted face and corner-sharing BaSe12 cuboctahedra. There are a spread of Ba–Se bond distances ranging from 3.41–3.79 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to four equivalent Ba and one Se atom. The Se–Se bond length is 2.41 Å. In the second Se site, Se is bonded in a 2-coordinate geometry to four equivalent Ba and two equivalent Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPAuSe3 by Materials Project

KAuPSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to two equivalent Au1- and nine Se+1.67- atoms. Both K–Au bond lengths are 3.91 Å. There are a spread of K–Se bond distances ranging from 3.46–3.72 Å. Au1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Se+1.67- atoms. Both Au–Se bond lengths are 2.44 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.67- atoms. There are one shorter (2.16 Å) and two longer (2.27 Å) P–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent K1+, one Au1-, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mo15Se19 by Materials Project

Na3Mo15Se19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.02–3.54 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of Na–Se bond distances ranging from 2.74–3.08 Å. There are nine inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Mo–Se bond lengths. In the second Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are one shorter (2.57 Å) and three longer (2.59 Å) Mo–Se bond lengths. In the third Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.65 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one NaSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one NaSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one NaSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. In the seventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one NaSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Se bond distances ranging from 2.53–2.71 Å. In the eighth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one NaSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–Se bond distances ranging from 2.51–2.70 Å. In the ninth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one NaSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.79 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and three Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Na1+ and four Mo+2.33+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and three Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Mo15Se19 by Materials Project

Mo15Sn3Se19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nine inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the second Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mo–Se bond distances ranging from 2.54–2.74 Å. In the third Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one SnSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–Se bond distances ranging from 2.53–2.75 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–Se bond distances ranging from 2.53–2.73 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one SnSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.61–2.75 Å. In the seventh Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.57–2.61 Å. In the eighth Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.58–2.61 Å. In the ninth Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.69 Å. There are two inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.75–3.21 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six Se2- atoms to form distorted SnSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of Sn–Se bond distances ranging from 2.77–3.01 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo2+ and one Sn+2.67+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo2+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo2+ and one Sn+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2BiSbSe4 by Materials Project

Ag2BiSbSe4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with four equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.92 Å) and two longer (2.99 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with four equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.91 Å) and four longer (2.92 Å) Ag–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent BiSe6 octahedra, edges with four equivalent SbSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.92 Å) and two longer (2.96 Å) Bi–Se bond lengths. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent SbSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.87 Å) and four longer (2.92 Å) Sb–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ag1+, one Bi3+, and two equivalent Sb3+ atoms to form SeAg3BiSb2 octahedra that share corners with six SeAg3BiSb2 octahedra and edges with twelve SeAg3Bi2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Se–Ag bond lengths are 2.92 Å. The Se–Bi bond length is 2.96 Å. Both Se–Sb bond lengths are 2.92 Å. In the second Se2- site, Se2- is bonded to three Ag1+, two equivalent Bi3+, and one Sb3+ atom to form SeAg3Bi2Sb octahedra that share corners with six SeAg3Bi2Sb octahedra and edges with twelve SeAg3BiSb2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third Se2- site, Se2- is bonded to three Ag1+, one Bi3+, and two equivalent Sb3+ atoms to form SeAg3BiSb2 octahedra that share corners with six SeAg3BiSb2 octahedra and edges with twelve SeAg3Bi2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Se–Bi bond length is 2.96 Å. In the fourth Se2- site, Se2- is bonded to three Ag1+, two equivalent Bi3+, and one Sb3+ atom to form SeAg3Bi2Sb octahedra that share corners with six SeAg3Bi2Sb octahedra and edges with twelve SeAg3BiSb2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth Se2- site, Se2- is bonded to three Ag1+, one Bi3+, and two equivalent Sb3+ atoms to form SeAg3BiSb2 octahedra that share corners with six SeAg3BiSb2 octahedra and edges with twelve SeAg3Bi2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Se–Ag bond length is 2.91 Å. In the sixth Se2- site, Se2- is bonded to three Ag1+, one Bi3+, and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SeAg3BiSb2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.91 Å) and two longer (2.92 Å) Se–Ag bond lengths. Both Se–Sb bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(NbSe2)3 by Materials Project

Na3(NbSe2)4Na(NbSe2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbSe2)2 sheet oriented in the (0, 0, 1) direction and one Na3(NbSe2)4 sheet oriented in the (0, 0, 1) direction. In the Na(NbSe2)2 sheet, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Na–Se bond lengths are 2.96 Å. There are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. All Se–Nb bond lengths are 2.65 Å. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms. All Se–Nb bond lengths are 2.62 Å. In the Na3(NbSe2)4 sheet, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Na–Se bond lengths are 2.96 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.95 Å) and three longer (2.96 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Na–Se bond lengths are 2.96 Å. There are four inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.64 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.64 Å. In the fourth Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the third Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms. In the fifth Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 46°. In the sixth Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. In the seventh Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 46°. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U5P3Se2 by Materials Project

U5P3Se2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to three P and three Se atoms to form a mixture of edge and corner-sharing UP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of U–P bond distances ranging from 2.76–2.82 Å. There are two shorter (2.84 Å) and one longer (2.86 Å) U–Se bond lengths. In the second U site, U is bonded to four P and two equivalent Se atoms to form a mixture of edge and corner-sharing UP4Se2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of U–P bond distances ranging from 2.75–2.81 Å. There are one shorter (2.87 Å) and one longer (2.88 Å) U–Se bond lengths. In the third U site, U is bonded to four P and two equivalent Se atoms to form UP4Se2 octahedra that share corners with six UP4Se2 octahedra and edges with twelve UP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.79 Å) and two longer (2.81 Å) U–P bond lengths. Both U–Se bond lengths are 2.81 Å. There are three inequivalent P sites. In the first P site, P is bonded to six U atoms to form PU6 octahedra that share corners with six PU6 octahedra, edges with five PU6 octahedra, and edges with seven SeU6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second P site, P is bonded to six U atoms to form PU6 octahedra that share corners with two equivalent PU6 octahedra, corners with four SeU6 octahedra, edges with five SeU6 octahedra, and edges with seven PU6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third P site, P is bonded to six U atoms to form PU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four PU6 octahedra, edges with six PU6 octahedra, and edges with six SeU6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two inequivalent Se sites. In the first Se site, Se is bonded to six U atoms to form SeU6 octahedra that share corners with two equivalent PU6 octahedra, corners with four SeU6 octahedra, edges with three SeU6 octahedra, and edges with nine PU6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second Se site, Se is bonded to six U atoms to form SeU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four PU6 octahedra, edges with three SeU6 octahedra, and edges with nine PU6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(FeSe)5 by Materials Project

K2(FeSe)5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.32–3.53 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four Se atoms to form a mixture of distorted corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.47–2.49 Å. In the second Fe site, Fe is bonded to four equivalent Se atoms to form a mixture of distorted corner and edge-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.46 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 7-coordinate geometry to three equivalent K and four Fe atoms. In the second Se site, Se is bonded in a 8-coordinate geometry to four equivalent K and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗