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DOE OSTI2020

Materials Data on Ni3(BiSe)2 by Materials Project

Ni3Bi2Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent Se atoms. There are two shorter (2.77 Å) and two longer (2.86 Å) Ni–Bi bond lengths. Both Ni–Se bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent Se atoms. There are a spread of Ni–Bi bond distances ranging from 2.77–2.90 Å. Both Ni–Se bond lengths are 2.31 Å. In the third Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent Se atoms. There are two shorter (2.80 Å) and two longer (2.85 Å) Ni–Bi bond lengths. Both Ni–Se bond lengths are 2.31 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Ni atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Ni atoms. Se is bonded in a 3-coordinate geometry to three Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on U12Ir4Se31 by Materials Project

U12Ir4Se31 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U+4.17+ sites. In the first U+4.17+ site, U+4.17+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.84–3.01 Å. In the second U+4.17+ site, U+4.17+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–2.95 Å. Ir3+ is bonded to six Se2- atoms to form IrSe6 octahedra that share corners with two equivalent SeSe12 cuboctahedra. There are four shorter (2.51 Å) and two longer (2.56 Å) Ir–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three U+4.17+ and one Ir3+ atom. In the second Se2- site, Se2- is bonded in a distorted square co-planar geometry to four equivalent U+4.17+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U+4.17+ and one Se2- atom. The Se–Se bond length is 3.63 Å. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three U+4.17+, one Ir3+, and one Se2- atom. The Se–Se bond length is 3.53 Å. In the fifth Se2- site, Se2- is bonded to twelve Se2- atoms to form SeSe12 cuboctahedra that share corners with eight equivalent IrSe6 octahedra. The corner-sharing octahedral tilt angles are 26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U12Rh4Se31 by Materials Project

U12Rh4Se31 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U+4.17+ sites. In the first U+4.17+ site, U+4.17+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.85–3.00 Å. In the second U+4.17+ site, U+4.17+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–2.94 Å. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with two equivalent SeSe12 cuboctahedra. There are four shorter (2.51 Å) and two longer (2.56 Å) Rh–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three U+4.17+ and one Rh3+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+4.17+ and one Se2- atom. The Se–Se bond length is 3.60 Å. In the third Se2- site, Se2- is bonded in a distorted square co-planar geometry to four equivalent U+4.17+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three U+4.17+, one Rh3+, and one Se2- atom. The Se–Se bond length is 3.52 Å. In the fifth Se2- site, Se2- is bonded to twelve Se2- atoms to form SeSe12 cuboctahedra that share corners with eight equivalent RhSe6 octahedra. The corner-sharing octahedral tilt angles are 26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(SeBr)2 by Materials Project

NbSe2Br2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbSe2Br2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four Br1- atoms. There are two shorter (2.63 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are a spread of Nb–Br bond distances ranging from 2.78–2.82 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaSe2 by Materials Project

TaSe2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one TaSe2 sheet oriented in the (1, 1, 1) direction. there are seven inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. All Ta–Se bond lengths are 2.66 Å. In the second Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.73 Å. In the third Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.73 Å. In the fourth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.73 Å. In the fifth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.48–2.77 Å. In the sixth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.48–2.76 Å. In the seventh Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.48–2.76 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NbSe2SN2ClF6 by Materials Project

NbN2Se2SClF6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NbN2Se2SClF6 sheet oriented in the (1, 0, 0) direction. Nb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Nb–F bond distances ranging from 1.91–1.99 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.78 Å. The N–S bond length is 1.59 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+, one Se2-, and two F1- atoms. The Se–Se bond length is 2.44 Å. There are one shorter (2.78 Å) and one longer (2.91 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+, one Se2-, one Cl1-, and three F1- atoms. The Se–Cl bond length is 2.27 Å. There are a spread of Se–F bond distances ranging from 2.80–3.00 Å. S2- is bonded in a distorted bent 120 degrees geometry to two N4+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and one Se2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and one Se2- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and two Se2- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3CuSe6 by Materials Project

Sm3CuSe6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.87–3.16 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.97–3.13 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.17 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.87–3.13 Å. Cu3+ is bonded to four Se2- atoms to form distorted edge-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.59 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Cu3+ atoms. In the second Se2- site, Se2- is bonded to four Sm3+ atoms to form distorted corner-sharing SeSm4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and two Se2- atoms. There are one shorter (2.59 Å) and one longer (2.96 Å) Se–Se bond lengths. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Sm3+, one Cu3+, and one Se2- atom. In the sixth Se2- site, Se2- is bonded to four Sm3+ atoms to form distorted corner-sharing SeSm4 trigonal pyramids. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Nb(SeBr)2 by Materials Project

NbSe2Br2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NbSe2Br2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four equivalent Br1- atoms. There are two shorter (2.63 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are two shorter (2.78 Å) and two longer (2.81 Å) Nb–Br bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ atoms. Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu8GeSe6 by Materials Project

Cu8GeSe6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–3.10 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–3.10 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.65 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.52 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.43–2.50 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra. All Ge–Se bond lengths are 2.38 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Ge–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Cu1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cu1+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Cu1+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to four Cu1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba(BSe3)2 by Materials Project

Ba(BSe3)2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four barium molecules and four BSe3 clusters. In each BSe3 cluster, B3- is bonded to four Se+0.67+ atoms to form edge-sharing BSe4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.09 Å) B–Se bond lengths. There are two inequivalent Se+0.67+ sites. In the first Se+0.67+ site, Se+0.67+ is bonded in a distorted L-shaped geometry to two equivalent B3- atoms. In the second Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗
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Materials Data on K5Ag2(AsSe3)3 by Materials Project

K5Ag2As3Se9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Se2- atoms to form distorted KSe7 pentagonal bipyramids that share corners with four KSe7 pentagonal bipyramids, a cornercorner with one AgSe4 tetrahedra, edges with six KSe7 pentagonal bipyramids, edges with two equivalent AgSe4 tetrahedra, and edges with two equivalent AsSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.32–3.72 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 3.41–3.81 Å. In the third K1+ site, K1+ is bonded to seven Se2- atoms to form distorted KSe7 pentagonal bipyramids that share corners with two equivalent KSe7 pentagonal bipyramids, a cornercorner with one AsSe4 tetrahedra, corners with two equivalent AgSe4 tetrahedra, edges with five KSe7 pentagonal bipyramids, an edgeedge with one AsSe4 tetrahedra, edges with two equivalent AgSe4 tetrahedra, and a faceface with one KSe7 pentagonal bipyramid. There are a spread of K–Se bond distances ranging from 3.37–3.68 Å. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with three KSe7 pentagonal bipyramids, a cornercorner with one AgSe4 tetrahedra, a cornercorner with one AsSe4 tetrahedra, and edges with four KSe7 pentagonal bipyramids. There are a spread of Ag–Se bond distances ranging from 2.67–2.75 Å. There are three inequivalent As+3.67+ sites. In the first As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.36 Å) and one longer (3.13 Å) As–Se bond lengths. In the second As+3.67+ site, As+3.67+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) As–Se bond lengths. In the third As+3.67+ site, As+3.67+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with two equivalent KSe7 pentagonal bipyramids, corners with two equivalent AgSe4 tetrahedra, and edges with six KSe7 pentagonal bipyramids. There are a spread of As–Se bond distances ranging from 2.34–2.39 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent K1+, two equivalent Ag1+, and one As+3.67+ atom to form SeK2Ag2As square pyramids that share corners with four equivalent SeK4AgAs octahedra and an edgeedge with one SeK4As2 octahedra. The corner-sharing octahedra tilt angles range from 58–75°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one As+3.67+ atom. In the third Se2- site, Se2- is bonded to four K1+, one Ag1+, and one As+3.67+ atom to form distorted SeK4AgAs octahedra that share corners with two equivalent SeK2Ag2As square pyramids and edges with four SeK4As2 octahedra. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and one As+3.67+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one As+3.67+ atom. In the sixth Se2- site, Se2- is bonded to four K1+ and two As+3.67+ atoms to form distorted SeK4As2 octahedra that share edges with four equivalent SeK4AgAs octahedra and an edgeedge with one SeK2Ag2As square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPt2Se3 by Materials Project

CsPt2Se3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine equivalent Se+1.67- atoms. There are three shorter (3.86 Å) and six longer (4.15 Å) Cs–Se bond lengths. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in an octahedral geometry to six equivalent Se+1.67- atoms. All Pt–Se bond lengths are 2.56 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent Se+1.67- atoms. All Pt–Se bond lengths are 2.48 Å. Se+1.67- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and three Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7B4Se13 by Materials Project

Ba7B4Se13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.54 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.26–3.56 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.23–3.62 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.56 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.47 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.96–1.99 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.96–2.00 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal bipyramidal geometry to five Ba2+ atoms. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi2TeSe by Materials Project

TaNi2TeSe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two TaNi2TeSe sheets oriented in the (0, 0, 1) direction. Ta is bonded in a 2-coordinate geometry to eight Ni, one Te, and two equivalent Se atoms. There are a spread of Ta–Ni bond distances ranging from 2.71–2.74 Å. The Ta–Te bond length is 3.01 Å. Both Ta–Se bond lengths are 2.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. There are one shorter (2.43 Å) and one longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.39 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.38 Å. Te is bonded in a 4-coordinate geometry to one Ta and four Ni atoms. Se is bonded in a 4-coordinate geometry to two equivalent Ta and two Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Co2PdSe12 by Materials Project

Co2Nb4PdSe12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Co2Nb4PdSe12 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form NbSe6 octahedra that share a cornercorner with one NbSe6 pentagonal pyramid, edges with four NbSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.57–2.73 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form NbSe6 octahedra that share a cornercorner with one NbSe6 pentagonal pyramid, edges with four NbSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.56–2.74 Å. In the third Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share a cornercorner with one NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–Se bond distances ranging from 2.55–2.65 Å. In the fourth Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share a cornercorner with one NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–Se bond distances ranging from 2.55–2.64 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.37–2.42 Å. In the second Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.37–2.43 Å. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Pd–Se bond distances ranging from 2.47–2.50 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.50+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.50+ and two equivalent Co2+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nb+4.50+ and two equivalent Co2+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nb+4.50+ and two equivalent Co2+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Co2+ atom. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.50+ and two equivalent Co2+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2AuSe by Materials Project

Re2AuSe is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Au and four equivalent Se atoms to form distorted ReAu6Se4 tetrahedra that share corners with six equivalent ReAu6Se4 tetrahedra, edges with twelve equivalent ReAu4Se6 tetrahedra, and faces with sixteen ReAu6Se4 tetrahedra. All Re–Au bond lengths are 3.21 Å. All Re–Se bond lengths are 2.78 Å. In the second Re site, Re is bonded to four equivalent Au and six equivalent Se atoms to form distorted ReAu4Se6 tetrahedra that share corners with six equivalent ReAu4Se6 tetrahedra, edges with twelve equivalent ReAu6Se4 tetrahedra, and faces with sixteen ReAu6Se4 tetrahedra. All Re–Au bond lengths are 2.78 Å. All Re–Se bond lengths are 3.21 Å. Au is bonded in a 4-coordinate geometry to ten Re and four equivalent Se atoms. All Au–Se bond lengths are 2.78 Å. Se is bonded in a 4-coordinate geometry to ten Re and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Re6Se13 by Materials Project

Cs4Re6Se13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and eleven Se2- atoms. The Cs–Cs bond length is 4.02 Å. There are a spread of Cs–Se bond distances ranging from 3.50–4.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one Cs1+ and six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.47–3.91 Å. There are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.69 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.56–2.60 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.65 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Re+3.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.67+, and one Se2- atom. The Se–Se bond length is 2.49 Å. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(Mo3Se4)2 by Materials Project

Mg(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share corners with fourteen MoSe5 square pyramids and edges with two MoSe5 square pyramids. There are a spread of Mg–Se bond distances ranging from 2.59–2.87 Å. There are six inequivalent Mo+2.33+ sites. In the first 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, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the second 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, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.74 Å. In the third 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, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. In the fourth 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, corners with two equivalent MgSe5 trigonal bipyramids, edges with five MoSe5 square pyramids, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the fifth 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, a cornercorner with one MgSe5 trigonal bipyramid, edges with five MoSe5 square pyramids, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Mo–Se bond distances ranging from 2.55–2.70 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, corners with two equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.74 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗