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DOE OSTI2020

Materials Data on Rb2(ReSe2)3 by Materials Project

Rb2(ReSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–3.74 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.38–3.71 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.32–3.99 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.65 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.68 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.68 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Re+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Re+3.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one Re+3.33+, and one Se2- atom. The Se–Se bond length is 2.49 Å. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Re+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(ReSe2)3 by Materials Project

K2(ReSe2)3 crystallizes in the monoclinic C2/c 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 Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.65 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.62 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.21–3.73 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.62 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and three Re+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+ and three Re+3.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+ and three Re+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Re+3.33+, and one Se2- atom. The Se–Se bond length is 2.47 Å. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Re+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(TcSe2)3 by Materials Project

K2(TcSe2)3 crystallizes in the monoclinic C2/c 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 Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.67 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.61 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.24–3.89 Å. There are three inequivalent Tc+3.33+ sites. In the first Tc+3.33+ site, Tc+3.33+ is bonded to five Se2- atoms to form edge-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.51–2.63 Å. In the second Tc+3.33+ site, Tc+3.33+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.50–2.68 Å. In the third Tc+3.33+ site, Tc+3.33+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.50–2.68 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and three Tc+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Tc+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+ and three Tc+3.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+ and three Tc+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Tc+3.33+, and one Se2- atom. The Se–Se bond length is 2.45 Å. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Tc+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2(TcSe2)3 by Materials Project

Rb2(TcSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.44–3.72 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.40–3.72 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.34–3.96 Å. There are three inequivalent Tc+3.33+ sites. In the first Tc+3.33+ site, Tc+3.33+ is bonded to five Se2- atoms to form edge-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.52–2.66 Å. In the second Tc+3.33+ site, Tc+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.50–2.68 Å. In the third Tc+3.33+ site, Tc+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.50–2.68 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Tc+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Tc+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Tc+3.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to four Rb1+ and three Tc+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one Tc+3.33+, and one Se2- atom. The Se–Se bond length is 2.47 Å. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Tc+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbSe2 by Materials Project

KSbSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.97 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.91 Å. In the third K1+ site, K1+ is bonded to seven Se2- atoms to form distorted corner-sharing KSe7 pentagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.38–3.75 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.34–3.83 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.00 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.02 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.01 Å. In the fourth Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.03 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two Sb3+ atoms. In the third Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two Sb3+ atoms. In the sixth Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Se12I by Materials Project

(NbSe4)3I crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are three inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.76 Å. In the second Nb+4.33+ site, Nb+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.75 Å. In the third Nb+4.33+ site, Nb+4.33+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are a spread of Nb–Se bond distances ranging from 2.60–2.79 Å. There are six inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ atoms. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one I1- atom. The Se–I bond length is 3.38 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one Se1- atom. The Se–Se bond length is 2.37 Å. In the fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+, one Se1-, and two equivalent I1- atoms. There are one shorter (3.93 Å) and one longer (4.15 Å) Se–I bond lengths. In the sixth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one I1- atom. The Se–I bond length is 3.41 Å. I1- is bonded in a 4-coordinate geometry to eight Se1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBi(PSe3)2 by Materials Project

TlBi(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.37–4.09 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–4.08 Å. There are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.88–3.20 Å. In the second Bi1+ site, Bi1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.91–3.58 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.25 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.25 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.26 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.24 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Tl1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tl1+, two Bi1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Tl1+, one Bi1+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi1+, and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tl1+, two Bi1+, and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi1+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tl1+, two Bi1+, and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted single-bond geometry to three Tl1+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Tl1+, one Bi1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3P5RuSe10 by Materials Project

K3RuP5Se10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.50–3.80 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.90 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–4.07 Å. Ru6+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are two shorter (2.62 Å) and one longer (2.64 Å) Ru–Se bond lengths. There are four inequivalent P+2.20+ sites. In the first P+2.20+ site, P+2.20+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.17 Å) and one longer (2.27 Å) P–Se bond lengths. In the second P+2.20+ site, P+2.20+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.35 Å) P–Se bond lengths. In the third P+2.20+ site, P+2.20+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.15 Å) and two longer (2.24 Å) P–Se bond lengths. In the fourth P+2.20+ site, P+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.35 Å) P–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P+2.20+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P+2.20+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent P+2.20+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P+2.20+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ru6+, and one P+2.20+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two P+2.20+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ru6+, and one P+2.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Mo27Se31 by Materials Project

Rb5Mo27Se31 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.61–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–3.91 Å. In the third Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–3.98 Å. There are five inequivalent Mo+2.11+ sites. In the first Mo+2.11+ site, Mo+2.11+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.72 Å. In the second Mo+2.11+ site, Mo+2.11+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the third Mo+2.11+ site, Mo+2.11+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the fourth Mo+2.11+ site, Mo+2.11+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. In the fifth Mo+2.11+ site, Mo+2.11+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.70 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.11+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.11+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.11+ atoms. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Rb1+ and four Mo+2.11+ atoms. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ge2Se5 by Materials Project

K2Ge2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.93 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.73 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.88 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.98 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.29–2.44 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.31–2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.31–2.42 Å. In the fourth Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.31–2.42 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four K1+ and one Ge4+ atom to form distorted SeK4Ge trigonal bipyramids that share a cornercorner with one SeK3Ge2 square pyramid, corners with three equivalent SeK3Ge trigonal pyramids, edges with two equivalent SeK3Ge2 square pyramids, and an edgeedge with one SeK4Ge trigonal bipyramid. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+ and two Ge4+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two K1+ and two Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+ and two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded to three K1+ and one Ge4+ atom to form distorted SeK3Ge trigonal pyramids that share corners with three equivalent SeK4Ge trigonal bipyramids and an edgeedge with one SeK3Ge2 square pyramid. In the sixth Se2- site, Se2- is bonded to three K1+ and two Ge4+ atoms to form distorted SeK3Ge2 square pyramids that share a cornercorner with one SeK4Ge trigonal bipyramid, an edgeedge with one SeK3Ge2 square pyramid, edges with two equivalent SeK4Ge trigonal bipyramids, and an edgeedge with one SeK3Ge trigonal pyramid. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to three K1+ and two Ge4+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one Ge4+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one Ge4+ atom. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2(ReSe2)3 by Materials Project

Tl2(ReSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.67 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.68 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.62 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.18–3.92 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re+3.33+ and four Tl1+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Re+3.33+ and three Tl1+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re+3.33+, three Tl1+, and one Se2- atom. The Se–Se bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSbSe2Br by Materials Project

MnSbSe2Br crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two MnSbSe2Br sheets oriented in the (0, 0, 1) direction. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, an edgeedge with one SbSe5Br octahedra, edges with two equivalent MnSe6 octahedra, and edges with five SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mn–Se bond distances ranging from 2.67–2.74 Å. In the second Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 trigonal bipyramids that share corners with four SbSe5 square pyramids, edges with two equivalent MnSe3Br2 trigonal bipyramids, and a faceface with one SbSe5 square pyramid. There are a spread of Mn–Se bond distances ranging from 2.61–2.87 Å. Both Mn–Br bond lengths are 2.60 Å. In the third Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 trigonal bipyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 trigonal bipyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–Se bond distances ranging from 2.62–2.86 Å. Both Mn–Br bond lengths are 2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded in a distorted rectangular see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.90 Å) and one longer (3.28 Å) Mn–Se bond lengths. There are one shorter (2.34 Å) and one longer (2.36 Å) Mn–Br bond lengths. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 trigonal bipyramids, edges with two equivalent MnSe6 octahedra, and edges with four SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.11 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 trigonal bipyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Sb–Se bond distances ranging from 2.63–3.10 Å. The Sb–Br bond length is 3.45 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 trigonal bipyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.09 Å. In the fourth Sb3+ site, Sb3+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 trigonal bipyramids, an edgeedge with one MnSe6 octahedra, edges with four SbSe5 square pyramids, and a faceface with one MnSe3Br2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.62–3.10 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mn2+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of distorted edge and corner-sharing SeMn2Sb3 square pyramids. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11(Ce2Se11)2 by Materials Project

Yb11(Ce2Se11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three equivalent YbSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, and edges with four YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Yb–Se bond distances ranging from 2.78–2.99 Å. In the second Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three equivalent YbSe6 octahedra, a cornercorner with one YbSe7 pentagonal bipyramid, edges with four equivalent YbSe6 octahedra, and edges with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Yb–Se bond distances ranging from 2.85–3.06 Å. In the third Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Yb–Se bond distances ranging from 2.82–3.05 Å. In the fourth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Yb–Se bond distances ranging from 2.82–3.09 Å. In the fifth Yb+2.91+ site, Yb+2.91+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with three YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with four equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Yb–Se bond distances ranging from 2.91–3.06 Å. In the sixth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.82 Å) and four longer (3.01 Å) Yb–Se bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.98–3.13 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.85–3.07 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 square pyramids that share corners with four SeYb3Ce2 trigonal bipyramids, corners with three SeYb3Ce trigonal pyramids, edges with four SeYb3Ce2 square pyramids, edges with two SeYb3Ce2 trigonal bipyramids, and edges with three SeYb3Ce trigonal pyramids. In the second Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 square pyramids that share corners with two equivalent SeYb3Ce2 square pyramids, corners with two equivalent SeYb2Ce3 trigonal bipyramids, corners with four SeYb3Ce trigonal pyramids, edges with five SeYb3Ce2 square pyramids, and edges with three SeYb3Ce trigonal pyramids. In the third Se2- site, Se2- is bonded to three Yb+2.91+ and one Ce3+ atom to form distorted SeYb3Ce trigonal pyramids that share corners with four SeYb3Ce2 square pyramids, corners with two SeYb3Ce2 trigonal bipyramids, corners with two equivalent SeYb3Ce trigonal pyramids, and edges with three SeYb3Ce2 square pyramids. In the fourth Se2- site, Se2- is bonded to three Yb+2.91+ and one Ce3+ atom to form distorted SeYb3Ce trigonal pyramids that share corners with three SeYb3Ce2 square pyramids, corners with two equivalent SeYb3Ce2 trigonal bipyramids, corners with six SeYb3Ce trigonal pyramids, edges with three SeYb3Ce2 square pyramids, and edges with two equivalent SeYb2Ce3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form distorted SeYb4 trigonal pyramids that share corners with five SeYb3Ce2 square pyramids, corners with two equivalent SeYb2Ce3 trigonal bipyramids, corners with seven SeYb3Ce trigonal pyramids, edges with two equivalent SeYb3Ce2 square pyramids, and an edgeedge with one SeYb2Ce3 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.91+ atoms. In the seventh Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 trigonal bipyramids that share corners with two equivalent SeYb3Ce2 square pyramids, corners with two equivalent SeYb2Ce3 trigonal bipyramids, corners with three SeYb3Ce trigonal pyramids, an edgeedge with one SeYb3Ce2 square pyramid, and edges with three SeYb3Ce2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Yb+2.91+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Yb+2.91+ and three Ce3+ atoms to form distorted SeYb2Ce3 trigonal bipyramids that share corners with four SeYb3Ce2 square pyramids, corners with two equivalent SeYb3Ce2 trigonal bipyramids, corners with three SeYb3Ce trigonal pyramids, edges with three SeYb3Ce2 square pyramids, edges with three SeYb3Ce2 trigonal bipyramids, and edges with three SeYb3Ce trigonal pyramids. In the tenth Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 square pyramids that share corners with four SeYb3Ce2 square pyramids, corners with five SeYb3Ce trigonal pyramids, edges with four SeYb3Ce2 square pyramids, edges with two equivalent SeYb2Ce3 trigonal bipyramids, and edges with two equivalent SeYb4 trigonal pyramids. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+ and three Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSbSe2Br by Materials Project

MnSbSe2Br crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of two MnSbSe2Br sheets oriented in the (0, 0, 1) direction. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four SbSe5Br octahedra, edges with two equivalent MnSe6 octahedra, edges with two SbSe5Br octahedra, and edges with four SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–Se bond distances ranging from 2.68–2.74 Å. In the second Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 square pyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 square pyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.64 Å) and two longer (2.84 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.61 Å. In the third Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 square pyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 square pyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.64 Å) and two longer (2.87 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded in a square co-planar geometry to two Se2- and two Br1- atoms. There are one shorter (2.96 Å) and one longer (3.04 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.37 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 square pyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.66–3.08 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 square pyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.65–3.10 Å. The Sb–Br bond length is 3.39 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 square pyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.66–3.08 Å. In the fourth Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 square pyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.65–3.09 Å. The Sb–Br bond length is 3.40 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mn2+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3AsSe3 by Materials Project

Ag3AsSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–3.26 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.68–3.17 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.69–2.85 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.72 Å) and two longer (2.99 Å) Ag–Se bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.64–2.76 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) As–Se bond lengths. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) As–Se bond lengths. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.44 Å) and one longer (2.47 Å) As–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one As3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ag1+ and one As3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one As3+ atom. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Ag1+ and one As3+ atom. In the sixth Se2- site, Se2- is bonded to three Ag1+ and one As3+ atom to form distorted corner-sharing SeAg3As trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAsSe2 by Materials Project

NaAsSe2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–Se bond distances ranging from 3.03–3.28 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Na–Se bond distances ranging from 2.98–3.09 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Na–Se bond distances ranging from 2.96–3.06 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Na–Se bond distances ranging from 3.03–3.29 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.37–3.02 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.54 Å. In the third As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.98 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.54 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Na1+ and two As3+ atoms to form SeNa3As2 square pyramids that share corners with five SeNa3As2 square pyramids, corners with three equivalent SeNa3As2 trigonal bipyramids, edges with three SeNa4As square pyramids, and an edgeedge with one SeNa3As2 trigonal bipyramid. In the second Se2- site, Se2- is bonded to three Na1+ and two As3+ atoms to form a mixture of distorted corner and edge-sharing SeNa3As2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to four Na1+ and one As3+ atom to form SeNa4As square pyramids that share corners with five SeNa4As square pyramids, a cornercorner with one SeNa3As2 trigonal bipyramid, edges with five SeNa3As2 square pyramids, and an edgeedge with one SeNa3As2 trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to three Na1+ and two As3+ atoms to form SeNa3As2 square pyramids that share corners with eight SeNa3As2 square pyramids and edges with four SeNa4As square pyramids. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+ and two As3+ atoms. In the sixth Se2- site, Se2- is bonded to four Na1+ and one As3+ atom to form a mixture of corner and edge-sharing SeNa4As square pyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+ and two As3+ atoms. In the eighth Se2- site, Se2- is bonded to three Na1+ and two As3+ atoms to form distorted SeNa3As2 square pyramids that share corners with six SeNa4As square pyramids, corners with two equivalent SeNa3As2 trigonal bipyramids, and edges with four SeNa4As square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMo3Se4 by Materials Project

MgMo3Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.60–3.26 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form distorted MgSe6 octahedra that share corners with eight MoSe5 square pyramids, edges with four MoSe5 square pyramids, and faces with two MoSe5 square pyramids. There are a spread of Mg–Se bond distances ranging from 2.59–3.15 Å. There are six 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 MgSe6 octahedra, corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one MgSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–Se bond distances ranging from 2.60–2.73 Å. In the second Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent MgSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.88 Å. In the third Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent MgSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Mo–Se bond distances ranging from 2.58–2.76 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent MgSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Mo–Se bond distances ranging from 2.58–2.75 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent MgSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.86 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one MgSe6 octahedra, corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one MgSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–Se bond distances ranging from 2.59–2.77 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo2+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Mg2+ and three Mo2+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mg2+ and four Mo2+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mg2+ and four Mo2+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo2+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Mg2+ and four Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Re3C2Se5N2 by Materials Project

K2Re3C2N2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3- and four Se2- atoms. There are one shorter (2.71 Å) and one longer (2.88 Å) K–N bond lengths. There are a spread of K–Se bond distances ranging from 3.52–3.57 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to three N3- and five Se2- atoms. There are a spread of K–N bond distances ranging from 2.98–3.15 Å. There are a spread of K–Se bond distances ranging from 3.62–3.80 Å. There are three inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.58 Å. In the second Re+4.67+ site, Re+4.67+ is bonded to one C and four Se2- atoms to form edge-sharing ReCSe4 square pyramids. The Re–C bond length is 2.09 Å. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. In the third Re+4.67+ site, Re+4.67+ is bonded to one C and four Se2- atoms to form edge-sharing ReCSe4 square pyramids. The Re–C bond length is 2.09 Å. There are a spread of Re–Se bond distances ranging from 2.55–2.57 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Re+4.67+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C site, C is bonded in a linear geometry to one Re+4.67+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+, one C, and one Se2- atom. The N–Se bond length is 3.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and three Re+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Re+4.67+, and one Se2- atom. The Se–Se bond length is 2.41 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and three Re+4.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+ and three Re+4.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two K1+, three Re+4.67+, and one N3- atom.

36 MATERIALS SCIENCE↗