Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Se”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaPt2Se3 by Materials Project

NaPt2Se3 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two NaPt2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent Se+1.67- atoms. All Na–Se bond lengths are 3.23 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent Se+1.67- atoms. All Na–Se bond lengths are 3.18 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four Se+1.67- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Pt–Se bond lengths. In the second Pt2+ site, Pt2+ is bonded in an octahedral geometry to six Se+1.67- atoms. There are three shorter (2.54 Å) and three longer (2.55 Å) Pt–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded to one Na1+ and three Pt2+ atoms to form a mixture of distorted edge and corner-sharing SeNaPt3 trigonal pyramids. In the second Se+1.67- site, Se+1.67- is bonded to one Na1+ and three Pt2+ atoms to form a mixture of distorted edge and corner-sharing SeNaPt3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2B2Se7 by Materials Project

Na2B2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Se+1.14- atoms. There are a spread of Na–Se bond distances ranging from 3.07–3.42 Å. B3+ is bonded to four Se+1.14- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.07 Å. There are four inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a water-like geometry to two equivalent B3+ atoms. In the second Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3+ atom. In the third Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3+ atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeCl by Materials Project

SeCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 10025-68-0 molecules. there are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted water-like geometry to one Se and one Cl atom. The Se–Se bond length is 2.24 Å. The Se–Cl bond length is 2.26 Å. In the second Se site, Se is bonded in a distorted water-like geometry to one Se and one Cl atom. The Se–Cl bond length is 2.26 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Se atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeBr by Materials Project

SeBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four selenium bromide (se2br2) molecules. there are two inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to one Se and one Br atom. The Se–Se bond length is 2.24 Å. The Se–Br bond length is 2.42 Å. In the second Se site, Se is bonded in a water-like geometry to one Se and one Br atom. The Se–Br bond length is 2.44 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Se atom. In the second Br site, Br is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2B2Se7 by Materials Project

K2B2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se+1.14- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.86 Å. B3+ is bonded to four Se+1.14- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. There are four inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent B3+ atoms. In the second Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to three equivalent K1+ and one B3+ atom. In the third Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to two equivalent K1+ and one B3+ atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to three equivalent K1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Au2Se3O10 by Materials Project

Au2Se3O10 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Au2Se3O10 sheets oriented in the (0, 0, 1) direction. Au5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.02–2.04 Å. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.76 Å) Se–O bond length. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.76 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au5+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSe3I by Materials Project

AgSe3I crystallizes in the orthorhombic Pmna space group. The structure is two-dimensional and consists of one AgSe3I sheet oriented in the (1, 0, 0) direction. Ag1+ is bonded to two equivalent Se and two equivalent I1- atoms to form corner-sharing AgSe2I2 tetrahedra. Both Ag–Se bond lengths are 2.70 Å. Both Ag–I bond lengths are 2.87 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to one Ag1+ and one Se atom. The Se–Se bond length is 2.39 Å. In the second Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two equivalent Se and two equivalent I1- atoms. Both Se–I bond lengths are 3.78 Å. I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ag1+ and two equivalent Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2(SnSe)3 by Materials Project

Co2(SnSe)3 is Hausmannite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to three Sn and three Se atoms to form CoSn3Se3 octahedra that share corners with six CoSn3Se3 octahedra, corners with four equivalent SnCo2Se2 tetrahedra, and corners with four equivalent SeCo2Sn2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Co–Sn bond distances ranging from 2.51–2.54 Å. There are one shorter (2.39 Å) and two longer (2.42 Å) Co–Se bond lengths. In the second Co site, Co is bonded to three equivalent Sn and three equivalent Se atoms to form corner-sharing CoSn3Se3 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. All Co–Sn bond lengths are 2.52 Å. All Co–Se bond lengths are 2.40 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to two Co and two equivalent Se atoms to form distorted SnCo2Se2 tetrahedra that share corners with four equivalent CoSn3Se3 octahedra, corners with two equivalent SnCo2Se2 tetrahedra, corners with four equivalent SeCo2Sn2 tetrahedra, and an edgeedge with one SnCo2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°. There are one shorter (2.75 Å) and one longer (2.94 Å) Sn–Se bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Se atoms. There are one shorter (2.76 Å) and one longer (2.93 Å) Sn–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Sn atoms. In the second Se site, Se is bonded to two Co and two equivalent Sn atoms to form distorted SeCo2Sn2 tetrahedra that share corners with four equivalent CoSn3Se3 octahedra, corners with two equivalent SeCo2Sn2 tetrahedra, corners with four equivalent SnCo2Se2 tetrahedra, and an edgeedge with one SeCo2Sn2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–75°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnIrSe2 by Materials Project

IrSnSe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to four equivalent Sn and four equivalent Se atoms. All Ir–Sn bond lengths are 2.92 Å. All Ir–Se bond lengths are 2.92 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Se atoms. All Sn–Se bond lengths are 2.92 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four equivalent Sn and four equivalent Se atoms to form distorted edge-sharing SeSn4Se4 tetrahedra. All Se–Se bond lengths are 2.92 Å. In the second Se site, Se is bonded in a distorted body-centered cubic geometry to four equivalent Ir and four equivalent Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SiSe4 by Materials Project

Cs2SiSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–3.96 Å. Si4+ is bonded in a tetrahedral geometry to four Se+1.50- atoms. There are a spread of Si–Se bond distances ranging from 2.22–2.35 Å. There are three inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the second Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the third Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(Mo3Se4)4 by Materials Project

Co(Mo3Se4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ 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 2.53–2.64 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.67 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form distorted MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. In the seventh Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. In the eighth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the ninth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.68 Å. In the tenth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the eleventh Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.65 Å. In the twelfth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.68 Å. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Co–Se bond distances ranging from 2.32–2.44 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Co2+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2AsSe by Materials Project

U2AsSe is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded to three As and three Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.88 Å) and two longer (2.89 Å) U–As bond lengths. There are two shorter (2.89 Å) and one longer (2.90 Å) U–Se bond lengths. In the second U site, U is bonded to three As and three Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.88 Å) and one longer (2.89 Å) U–As bond lengths. There are two shorter (2.89 Å) and one longer (2.90 Å) U–Se bond lengths. In the third U site, U is bonded to three As and three Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.88 Å) and two longer (2.89 Å) U–As bond lengths. There are two shorter (2.89 Å) and one longer (2.91 Å) U–Se bond lengths. In the fourth U site, U is bonded to three As and three Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.88 Å) and two longer (2.89 Å) U–As bond lengths. There are two shorter (2.89 Å) and one longer (2.90 Å) U–Se bond lengths. There are two inequivalent As sites. In the first As site, As is bonded to six U atoms to form AsU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight SeU6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second As site, As is bonded to six U atoms to form AsU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight SeU6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two inequivalent Se sites. In the first Se site, Se is bonded to six U atoms to form SeU6 octahedra that share corners with two equivalent AsU6 octahedra, corners with four equivalent SeU6 octahedra, edges with four equivalent SeU6 octahedra, and edges with eight AsU6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second Se site, Se is bonded to six U atoms to form SeU6 octahedra that share corners with two equivalent AsU6 octahedra, corners with four equivalent SeU6 octahedra, edges with four equivalent SeU6 octahedra, and edges with eight AsU6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaV2H2(Se2O7)2 by Materials Project

BaV2H2(Se2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.01 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.37 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are two inequivalent Se+3.50+ sites. In the first Se+3.50+ site, Se+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se+3.50+ site, Se+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one Se+3.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se+3.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Se+3.50+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one Se+3.50+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, one H1+, and one Se+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Se3 by Materials Project

Rb2Se3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of Rb–Se bond distances ranging from 3.50–3.65 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.88 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to six Rb and one Se atom to form a mixture of distorted corner, edge, and face-sharing SeRb6Se pentagonal bipyramids. The Se–Se bond length is 2.42 Å. In the second Se site, Se is bonded in a 5-coordinate geometry to three Rb and two equivalent Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Se3 by Materials Project

Cs2Se3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of Cs–Se bond distances ranging from 3.64–3.83 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.20 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 7-coordinate geometry to six Cs and one Se atom. The Se–Se bond length is 2.41 Å. In the second Se site, Se is bonded in a 5-coordinate geometry to three Cs and two equivalent Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Se3 by Materials Project

K2Se3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.31–3.66 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.38–3.51 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to three K and two equivalent Se atoms. Both Se–Se bond lengths are 2.43 Å. In the second Se site, Se is bonded to six K and one Se atom to form a mixture of distorted corner, edge, and face-sharing SeK6Se pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Ir2Se3 by Materials Project

Ir2Ge3Se3 is Spinel-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Ge and three equivalent Se atoms to form IrGe3Se3 octahedra that share corners with six equivalent IrGe3Se3 octahedra, corners with six equivalent GeIr2Se2 tetrahedra, and corners with six equivalent SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. All Ir–Ge bond lengths are 2.44 Å. All Ir–Se bond lengths are 2.52 Å. In the second Ir site, Ir is bonded to three Ge and three Se atoms to form IrGe3Se3 octahedra that share corners with six IrGe3Se3 octahedra, corners with six GeIr2Se2 tetrahedra, and corners with six SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are two shorter (2.42 Å) and one longer (2.44 Å) Ir–Ge bond lengths. There are a spread of Ir–Se bond distances ranging from 2.52–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent Ir and two equivalent Se atoms to form distorted GeIr2Se2 tetrahedra that share corners with four IrGe3Se3 octahedra, corners with four GeIr2Se2 tetrahedra, corners with six SeGe2Ir2 tetrahedra, and an edgeedge with one GeIr2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are one shorter (2.56 Å) and one longer (2.74 Å) Ge–Se bond lengths. In the second Ge site, Ge is bonded to two Ir and two equivalent Se atoms to form distorted GeIr2Se2 tetrahedra that share corners with four equivalent IrGe3Se3 octahedra, corners with four GeIr2Se2 tetrahedra, corners with six SeGe2Ir2 tetrahedra, and an edgeedge with one GeIr2Se2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are one shorter (2.56 Å) and one longer (2.75 Å) Ge–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Ir and two equivalent Ge atoms to form SeGe2Ir2 tetrahedra that share corners with four IrGe3Se3 octahedra, corners with four SeGe2Ir2 tetrahedra, corners with six GeIr2Se2 tetrahedra, and an edgeedge with one SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°. In the second Se site, Se is bonded to two Ir and two equivalent Ge atoms to form SeGe2Ir2 tetrahedra that share corners with four equivalent IrGe3Se3 octahedra, corners with four SeGe2Ir2 tetrahedra, corners with six GeIr2Se2 tetrahedra, and an edgeedge with one SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir3Se8 by Materials Project

Ir3Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ir+3.33+ is bonded to six Se+1.25- atoms to form corner-sharing IrSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ir–Se bond distances ranging from 2.51–2.53 Å. There are two inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Ir+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.49 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to three equivalent Ir+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.61 Å.

36 MATERIALS SCIENCE↗