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DOE OSTI2020

Materials Data on Ca(GaSe2)2 by Materials Project

CaGa2Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.16 Å) and four longer (3.21 Å) Ca–Se bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.14 Å) and four longer (3.22 Å) Ca–Se bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ca–Se bond distances ranging from 3.15–3.23 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeCa2Ga2 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeCa2Ga2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2(PSe3)3 by Materials Project

Sb2(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four Sb2(PSe3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.68–2.76 Å. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.74–3.25 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.17 Å) and two longer (2.24 Å) P–Se bond lengths. 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 2.19–2.25 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.18 Å) and two longer (2.25 Å) P–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Sb+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to one Sb+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sb+1.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5Se4 by Materials Project

Nb5Se4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to five equivalent Se atoms to form a mixture of distorted edge and corner-sharing NbSe5 square pyramids. There are a spread of Nb–Se bond distances ranging from 2.63–2.71 Å. In the second Nb site, Nb is bonded in a distorted square co-planar geometry to four equivalent Se atoms. All Nb–Se bond lengths are 2.88 Å. Se is bonded in a 6-coordinate geometry to six Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Sn2Se7 by Materials Project

Na6Sn2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.91 Å) and two longer (2.97 Å) Na–Se bond lengths. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with two NaSe6 octahedra, a cornercorner with one SnSe4 tetrahedra, edges with four NaSe6 octahedra, and edges with three equivalent SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–37°. There are a spread of Na–Se bond distances ranging from 3.04–3.52 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.02–3.56 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, edges with four equivalent NaSe6 octahedra, and edges with two equivalent SnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Na–Se bond distances ranging from 2.96–3.26 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two NaSe6 octahedra, a cornercorner with one SnSe4 tetrahedra, and edges with four NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 22–59°. There are a spread of Sn–Se bond distances ranging from 2.53–2.60 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Na1+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SeNa5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–74°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Sn4+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded to five Na1+ and one Sn4+ atom to form a mixture of corner and edge-sharing SeNa5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Si2Se7 by Materials Project

Na6Si2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.86 Å) and two longer (2.94 Å) Na–Se bond lengths. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent SiSe4 tetrahedra, edges with four equivalent NaSe6 octahedra, and edges with two equivalent SiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Na–Se bond distances ranging from 2.90–3.29 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with two NaSe6 octahedra, a cornercorner with one SiSe4 tetrahedra, edges with four NaSe6 octahedra, and edges with three equivalent SiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–40°. There are a spread of Na–Se bond distances ranging from 2.99–3.54 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.97–3.60 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two NaSe6 octahedra, a cornercorner with one SiSe4 tetrahedra, and edges with four NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of Si–Se bond distances ranging from 2.27–2.35 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to four Na1+ and two equivalent Si4+ atoms. In the second Se2- site, Se2- is bonded to five Na1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 0–78°. In the third Se2- site, Se2- is bonded to five Na1+ and one Si4+ atom to form a mixture of edge and corner-sharing SeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3SbSe4 by Materials Project

Rb3SbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.49–4.04 Å. In the second Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form distorted RbSe7 pentagonal bipyramids that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with five equivalent SbSe4 tetrahedra, edges with two equivalent RbSe7 pentagonal bipyramids, and an edgeedge with one SbSe4 tetrahedra. There are a spread of Rb–Se bond distances ranging from 3.47–3.92 Å. Sb5+ is bonded to four Se2- atoms to form SbSe4 tetrahedra that share corners with five equivalent RbSe7 pentagonal bipyramids and an edgeedge with one RbSe7 pentagonal bipyramid. There are three shorter (2.52 Å) and one longer (2.53 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Rb1+, one Sb5+, and one Se2- atom. The Se–Se bond length is 3.38 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Rb1+ and one Sb5+ atom. In the third Se2- site, Se2- is bonded to five Rb1+ and one Sb5+ atom to form edge-sharing SeRb5Sb octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4SiSe6 by Materials Project

Cd4SiSe6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cd–Se bond distances ranging from 2.70–3.48 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.68–2.73 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.68–2.76 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cd–Se bond distances ranging from 2.69–2.77 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four CdSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.28–2.30 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cd2+ atoms to form distorted corner-sharing SeCd4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cd2+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cd2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ti3(SeO4)2 by Materials Project

Sm3Ti3Se2O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. All Sm–Se bond lengths are 3.08 Å. There are a spread of Sm–O bond distances ranging from 2.39–2.41 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 9-coordinate geometry to two equivalent Se2- and seven O2- atoms. Both Sm–Se bond lengths are 3.04 Å. There are a spread of Sm–O bond distances ranging from 2.40–2.58 Å. In the third Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to four Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.99–3.15 Å. There are two shorter (2.29 Å) and one longer (2.41 Å) Sm–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to one Se2- and five O2- atoms to form distorted TiSeO5 trigonal bipyramids that share corners with two equivalent TiSeO5 trigonal bipyramids and an edgeedge with one TiO6 octahedra. The Ti–Se bond length is 3.05 Å. There are a spread of Ti–O bond distances ranging from 1.82–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and an edgeedge with one TiSeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm+2.67+, one Ti4+, and two equivalent O2- atoms. Both Se–O bond lengths are 3.30 Å. In the second Se2- site, Se2- is bonded to five Sm+2.67+ atoms to form distorted SeSm5 square pyramids that share corners with four equivalent OSm3Ti tetrahedra, edges with four equivalent SeSm5 square pyramids, and an edgeedge with one OSm3Ti tetrahedra. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sm+2.67+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sm+2.67+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm+2.67+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm+2.67+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Sm+2.67+ and one Ti4+ atom to form distorted OSm3Ti tetrahedra that share corners with four equivalent SeSm5 square pyramids, corners with two equivalent OSm3Ti tetrahedra, an edgeedge with one SeSm5 square pyramid, and edges with two equivalent OSm3Ti tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm+2.67+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm+2.67+, one Ti4+, and two equivalent Se2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Ge2Se7 by Materials Project

Na6Ge2Se7 crystallizes in the monoclinic C2/c 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 NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent GeSe4 tetrahedra, edges with four equivalent NaSe6 octahedra, and edges with two equivalent GeSe4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Na–Se bond distances ranging from 2.91–3.24 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with two NaSe6 octahedra, a cornercorner with one GeSe4 tetrahedra, edges with four NaSe6 octahedra, and edges with three equivalent GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–40°. There are a spread of Na–Se bond distances ranging from 3.02–3.53 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.87 Å) and two longer (2.94 Å) Na–Se bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.99–3.60 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two NaSe6 octahedra, a cornercorner with one GeSe4 tetrahedra, and edges with four NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–59°. There are a spread of Ge–Se bond distances ranging from 2.36–2.44 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded to five Na1+ and one Ge4+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third Se2- site, Se2- is bonded to five Na1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4GeSe6 by Materials Project

Cd4GeSe6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.76 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form distorted CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.77 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.73 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Cd–Se bond distances ranging from 2.71–3.54 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with six CdSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.36–2.39 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cd2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si(Hg2Se3)2 by Materials Project

Hg4SiSe6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.71–3.49 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with five HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.66–2.83 Å. In the third Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with five HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.69–2.85 Å. In the fourth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form distorted HgSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with six HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.69–2.84 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with six HgSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.28–2.31 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Hg2+ atoms to form distorted corner-sharing SeHg4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded to four Hg2+ atoms to form corner-sharing SeHg4 tetrahedra. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3AsSe4 by Materials Project

Rb3AsSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form distorted RbSe7 pentagonal bipyramids that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with five equivalent AsSe4 tetrahedra, edges with two equivalent RbSe7 pentagonal bipyramids, and an edgeedge with one AsSe4 tetrahedra. There are a spread of Rb–Se bond distances ranging from 3.50–3.95 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.44–3.88 Å. As5+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with five equivalent RbSe7 pentagonal bipyramids and an edgeedge with one RbSe7 pentagonal bipyramid. There are a spread of As–Se bond distances ranging from 2.35–2.38 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Rb1+, one As5+, and one Se2- atom. The Se–Se bond length is 3.40 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Rb1+ and one As5+ atom. In the third Se2- site, Se2- is bonded to five Rb1+ and one As5+ atom to form edge-sharing SeRb5As octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Ti3(SeO4)2 by Materials Project

Nd3Ti3O8Se2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Nd+2.67+ sites. In the first Nd+2.67+ site, Nd+2.67+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. All Nd–Se bond lengths are 3.10 Å. There are a spread of Nd–O bond distances ranging from 2.43–2.45 Å. In the second Nd+2.67+ site, Nd+2.67+ is bonded in a 9-coordinate geometry to two equivalent Se2- and seven O2- atoms. Both Nd–Se bond lengths are 3.06 Å. There are a spread of Nd–O bond distances ranging from 2.44–2.61 Å. In the third Nd+2.67+ site, Nd+2.67+ is bonded in a 7-coordinate geometry to four Se2- and three O2- atoms. There are a spread of Nd–Se bond distances ranging from 3.03–3.14 Å. There are two shorter (2.33 Å) and one longer (2.46 Å) Nd–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and an edgeedge with one TiSeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to one Se2- and five O2- atoms to form distorted TiSeO5 trigonal bipyramids that share corners with two equivalent TiSeO5 trigonal bipyramids and an edgeedge with one TiO6 octahedra. The Ti–Se bond length is 3.05 Å. There are a spread of Ti–O bond distances ranging from 1.82–2.04 Å. In the third Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.02 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Nd+2.67+ atoms to form distorted SeNd5 square pyramids that share corners with four equivalent ONd3Ti tetrahedra, edges with four equivalent SeNd5 square pyramids, and an edgeedge with one ONd3Ti tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nd+2.67+, one Ti4+, and two equivalent O2- atoms. Both Se–O bond lengths are 3.34 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.67+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd+2.67+, one Ti4+, and two equivalent Se2- atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Nd+2.67+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to three equivalent Nd+2.67+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with four equivalent SeNd5 square pyramids, corners with two equivalent ONd3Ti tetrahedra, an edgeedge with one SeNd5 square pyramid, and edges with two equivalent ONd3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd+2.67+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd+2.67+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3(PbSe)2 by Materials Project

Ni3(PbSe)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a 2-coordinate geometry to four Pb and two equivalent Se atoms. There are two shorter (2.86 Å) and two longer (2.93 Å) Ni–Pb bond lengths. Both Ni–Se bond lengths are 2.30 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. In the second Pb site, Pb is bonded to six equivalent Ni and two equivalent Se atoms to form corner-sharing PbNi6Se2 hexagonal bipyramids. Both Pb–Se bond lengths are 3.24 Å. Se is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3InSe6 by Materials Project

Sm3InSe6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three 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 2.97–3.27 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 2.97–3.10 Å. In the third Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share a cornercorner with one InSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with two equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Sm–Se bond distances ranging from 2.92–3.09 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent SmSe7 pentagonal bipyramids and edges with two equivalent InSe6 octahedra. There are two shorter (2.61 Å) and four longer (2.90 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with two equivalent InSe6 octahedra and edges with four equivalent SmSe7 pentagonal bipyramids. There are two shorter (2.76 Å) and four longer (2.77 Å) In–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sm3+ and one In3+ atom. In the third Se2- site, Se2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SeSm3In2 trigonal bipyramids that share corners with seven SeSm3In2 trigonal bipyramids, edges with four equivalent SeSm4In square pyramids, and an edgeedge with one SeSm3In2 trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SeSm3In2 trigonal bipyramids that share corners with two equivalent SeSm4In square pyramids, corners with five SeSm3In2 trigonal bipyramids, an edgeedge with one SeSm4In square pyramid, and edges with three equivalent SeSm3In2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four Sm3+ and one In3+ atom to form SeSm4In square pyramids that share a cornercorner with one SeSm4In square pyramid, corners with two equivalent SeSm3In2 trigonal bipyramids, edges with two equivalent SeSm4In square pyramids, and edges with five SeSm3In2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3InSe6 by Materials Project

Pr3InSe6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven Se2- atoms to form distorted PrSe7 pentagonal bipyramids that share a cornercorner with one InSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with two equivalent PrSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Pr–Se bond distances ranging from 2.98–3.14 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.03–3.33 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.02–3.14 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent PrSe7 pentagonal bipyramids and edges with two equivalent InSe6 octahedra. There are two shorter (2.61 Å) and four longer (2.92 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with two equivalent InSe6 octahedra and edges with four equivalent PrSe7 pentagonal bipyramids. There are two shorter (2.78 Å) and four longer (2.80 Å) In–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Pr3+ and two equivalent In3+ atoms to form distorted SePr3In2 trigonal bipyramids that share corners with two equivalent SePr4In square pyramids, corners with five SePr3In2 trigonal bipyramids, an edgeedge with one SePr4In square pyramid, and edges with three equivalent SePr3In2 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the third Se2- site, Se2- is bonded to three Pr3+ and two equivalent In3+ atoms to form distorted SePr3In2 trigonal bipyramids that share corners with seven SePr3In2 trigonal bipyramids, edges with four equivalent SePr4In square pyramids, and an edgeedge with one SePr3In2 trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to four Pr3+ and one In3+ atom to form distorted SePr4In square pyramids that share a cornercorner with one SePr4In square pyramid, corners with two equivalent SePr3In2 trigonal bipyramids, edges with two equivalent SePr4In square pyramids, and edges with five SePr3In2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one In3+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(InSe2)2 by Materials Project

SrIn2Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.29 Å) and four longer (3.36 Å) Sr–Se bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.27 Å) and four longer (3.38 Å) Sr–Se bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.26–3.41 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.66 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Sr2+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2In2 trigonal pyramids. In the second Se2- site, Se2- is bonded to two Sr2+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(InSe2)2 by Materials Project

BaIn2Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three 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 3.41–3.50 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.42 Å) and four longer (3.48 Å) Ba–Se bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.43 Å) and four longer (3.47 Å) Ba–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.66 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ba2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2In2 trigonal pyramids. In the second Se2- site, Se2- is bonded to two Ba2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗