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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnZn4Se5 by Materials Project

MnZn4Se5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. All Mn–Se bond lengths are 2.53 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.48–2.50 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Mn2+ and two Zn2+ atoms to form corner-sharing SeMn2Zn2 tetrahedra. In the third Se2- site, Se2- is bonded to one Mn2+ and three Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fifth Se2- site, Se2- is bonded to one Mn2+ and three Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPdSe by Materials Project

PdBiSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd is bonded to three equivalent Bi and three equivalent Se atoms to form PdBi3Se3 octahedra that share corners with twelve equivalent PdBi3Se3 octahedra, corners with three equivalent BiPd3Se trigonal pyramids, and corners with three equivalent SeBiPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Pd–Bi bond lengths are 2.77 Å. All Pd–Se bond lengths are 2.66 Å. Bi is bonded to three equivalent Pd and one Se atom to form distorted BiPd3Se trigonal pyramids that share corners with three equivalent PdBi3Se3 octahedra, corners with six equivalent BiPd3Se trigonal pyramids, and corners with nine equivalent SeBiPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Bi–Se bond length is 2.80 Å. Se is bonded to three equivalent Pd and one Bi atom to form SeBiPd3 trigonal pyramids that share corners with three equivalent PdBi3Se3 octahedra, corners with six equivalent SeBiPd3 trigonal pyramids, and corners with nine equivalent BiPd3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Fe(ReSe4)2 by Materials Project

TaReFeSe4TaSe2ReSe2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReFeSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaReFeSe4 sheet, Ta4+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.51 Å) and three longer (2.65 Å) Re–Se bond lengths. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent FeSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.55 Å) and three longer (2.57 Å) Fe–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Re3+ and three equivalent Fe2+ atoms to form distorted SeFe3Re3 pentagonal pyramids that share corners with three equivalent SeTa3Fe3 pentagonal pyramids and edges with nine SeFe3Re3 pentagonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Ta4+ and three equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing SeTa3Fe3 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaSe2 sheet, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb9TlSe12 by Materials Project

Nb9TlSe12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Nb+2.56+ sites. In the first Nb+2.56+ site, Nb+2.56+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.60–2.83 Å. In the second Nb+2.56+ site, Nb+2.56+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.84 Å. In the third Nb+2.56+ site, Nb+2.56+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.84 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Tl–Se bond lengths are 3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Tl–Se bond lengths are 3.33 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.56+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.56+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.56+ atoms. In the fourth Se2- site, Se2- is bonded to six Nb+2.56+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Mn(SeO)2 by Materials Project

La2Mn(SeO)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four O2- atoms. There are one shorter (3.23 Å) and one longer (3.26 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.38–2.47 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.43 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.11 Å) and two longer (3.24 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.36–2.39 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are a spread of La–Se bond distances ranging from 3.18–3.35 Å. There are one shorter (2.33 Å) and two longer (2.38 Å) La–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are a spread of Mn–Se bond distances ranging from 2.83–2.97 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four Se2- atoms to form corner-sharing MnSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.59–2.64 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two La3+ and four Mn2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mn2+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mn2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form OLa3Mn tetrahedra that share corners with four OLa3Mn tetrahedra and edges with two equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form OLa3Mn tetrahedra that share corners with four OLa3Mn tetrahedra and edges with two equivalent OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with three OLa4 tetrahedra and edges with four OLa3Mn tetrahedra. In the fourth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with three OLa4 tetrahedra and edges with four OLa3Mn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4SeS by Materials Project

Ta2SeTa2S crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ta2S sheet oriented in the (0, 0, 1) direction and one Ta2Se sheet oriented in the (0, 0, 1) direction. In the Ta2S sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the second Ta site, Ta is bonded in a distorted single-bond geometry to one S atom. The Ta–S bond length is 2.66 Å. S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the Ta2Se sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Ta–Se bond lengths are 2.69 Å. In the second Ta site, Ta is bonded in a 1-coordinate geometry to one Se atom. The Ta–Se bond length is 2.91 Å. Se is bonded in a 5-coordinate geometry to five Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Cu3SiSe8 by Materials Project

Cu3In3SiSe8 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with six InSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with six CuSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Si–Se bond lengths are 2.32 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U(PtSe2)3 by Materials Project

Rb2U(PtSe2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.45 Å) and four longer (3.46 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.71–4.20 Å. U6+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.84 Å) and two longer (2.87 Å) U–Se bond lengths. There are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Pt–Se bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. All Pt–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one U6+, and two Pt+1.33+ atoms. In the second Se2- site, Se2- is bonded to three Rb1+, one U6+, and two equivalent Pt+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeRb3UPt2 octahedra. The corner-sharing octahedra tilt angles range from 29–78°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U(PdSe2)3 by Materials Project

Rb2U(PdSe2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.45 Å) and four longer (3.46 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.79–4.02 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.82 Å) and two longer (2.84 Å) U–Se bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.51 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+, one U4+, and two Pd2+ atoms. In the second Se2- site, Se2- is bonded to three Rb1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted edge, face, and corner-sharing SeRb3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 28–79°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4(TeSe)3 by Materials Project

Bi4(TeSe)3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi4(TeSe)3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent BiTe3Se3 octahedra, corners with three equivalent TeBi3Se3 octahedra, edges with three equivalent TeBi3Se3 octahedra, and edges with nine BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are three shorter (2.91 Å) and three longer (3.11 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.07 Å. All Bi–Se bond lengths are 3.11 Å. In the third Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.07 Å. All Bi–Se bond lengths are 3.13 Å. In the fourth Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.07 Å. All Bi–Se bond lengths are 3.12 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Se2- atoms to form distorted TeBi3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, corners with three equivalent SeBi6 octahedra, edges with three equivalent BiSe6 octahedra, edges with three equivalent SeBi6 octahedra, and edges with six equivalent TeBi3Se3 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. All Te–Se bond lengths are 3.99 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with three equivalent TeBi3Se3 octahedra, edges with three equivalent TeBi3Se3 octahedra, and edges with six equivalent SeBi6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr8Ga3CuSe16 by Materials Project

Cr8CuGa3Se16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cr+2.75+ sites. In the first Cr+2.75+ site, Cr+2.75+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.53–2.59 Å. In the second Cr+2.75+ site, Cr+2.75+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one CuSe4 tetrahedra, corners with five GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.53–2.58 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cu–Se bond lengths are 2.47 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–Se bond lengths are 2.51 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.51 Å) and two longer (2.52 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.75+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded to three Cr+2.75+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids. In the third Se2- site, Se2- is bonded to three equivalent Cr+2.75+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three equivalent Cr+2.75+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoCuSe2(ClO5)2 by Materials Project

Co(O2Cl)2Cu(SeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four Co(O2Cl)2 clusters and two Cu(SeO3)2 sheets oriented in the (0, 0, 1) direction. In each Co(O2Cl)2 cluster, Co is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are a spread of Co–O bond distances ranging from 1.71–1.80 Å. Both Co–Cl bond lengths are 2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. Cl is bonded in a single-bond geometry to one Co atom. In each Cu(SeO3)2 sheet, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTl2P2Se7 by Materials Project

ErTl2P2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Er–Se bond distances ranging from 2.90–3.13 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.26–3.91 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–3.74 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.25 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.22 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Er3+, three Tl1+, and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to three Tl1+ and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one Er3+, two equivalent Tl1+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Er3+, two Tl1+, and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Er3+, three Tl1+, and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Er3+, one Tl1+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one Er3+, three equivalent Tl1+, and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Ge3Se14 by Materials Project

Pr6Ge3Se14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first 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 3.00–3.35 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 3.00–3.30 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.40 Å) Ge–Se bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.82 Å) and three longer (2.86 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 Pr3+ and one Ge+3.33+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Pr3+ and one Ge+3.33+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge+3.33+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge+3.33+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Bi2(TeSe)3 by Materials Project

Cd2Bi2(TeSe)3 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form CdTe3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent CdTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cd–Te bond lengths are 2.96 Å. All Cd–Se bond lengths are 2.96 Å. In the second Cd2+ site, Cd2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form CdTe3Se3 octahedra that share corners with three equivalent BiTe3Se3 octahedra, corners with three equivalent SeBi3Te3 octahedra, edges with three equivalent BiTe3Se3 octahedra, edges with three equivalent SeBi3Te3 octahedra, and edges with six equivalent CdTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. All Cd–Te bond lengths are 2.91 Å. All Cd–Se bond lengths are 3.01 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form BiTe3Se3 octahedra that share corners with three equivalent CdTe3Se3 octahedra, edges with three equivalent CdTe3Se3 octahedra, and edges with six equivalent BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 2°. All Bi–Te bond lengths are 3.09 Å. All Bi–Se bond lengths are 3.08 Å. In the second Bi4+ site, Bi4+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent CdTe3Se3 octahedra, corners with three equivalent TeCd3Se3 octahedra, edges with three equivalent CdTe3Se3 octahedra, edges with three equivalent TeCd3Se3 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are three shorter (2.91 Å) and three longer (3.12 Å) Bi–Se bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cd2+ and three equivalent Te2- atoms. All Te–Te bond lengths are 3.46 Å. In the second Te2- site, Te2- is bonded to three equivalent Cd2+ and three equivalent Se2- atoms to form distorted TeCd3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, corners with three equivalent SeCd3Bi3 octahedra, edges with three equivalent BiSe6 octahedra, edges with three equivalent SeCd3Bi3 octahedra, and edges with six equivalent TeCd3Se3 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. All Te–Se bond lengths are 3.60 Å. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi4+ and three equivalent Te2- atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Bi4+ and three equivalent Te2- atoms to form distorted SeBi3Te3 octahedra that share corners with three equivalent CdTe3Se3 octahedra, corners with three equivalent SeCd3Bi3 octahedra, edges with three equivalent CdTe3Se3 octahedra, and edges with nine SeBi3Te3 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. In the second Se2- site, Se2- is bonded to three equivalent Cd2+ and three equivalent Bi4+ atoms to form a mixture of corner and edge-sharing SeCd3Bi3 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Se2- site, Se2- is bonded to three equivalent Cd2+ and three equivalent Bi4+ atoms to form SeCd3Bi3 octahedra that share corners with three equivalent TeCd3Se3 octahedra, edges with three equivalent TeCd3Se3 octahedra, and edges with six equivalent SeCd3Bi3 octahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2SeS by Materials Project

U2SeS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to four equivalent Se and two equivalent S atoms to form a mixture of corner and edge-sharing USe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–Se bond lengths are 2.80 Å. Both U–S bond lengths are 2.80 Å. In the second U site, U is bonded to two equivalent Se and four equivalent S atoms to form USe2S4 octahedra that share corners with six equivalent USe2S4 octahedra and edges with twelve USe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–Se bond lengths are 2.80 Å. All U–S bond lengths are 2.80 Å. Se is bonded to six U atoms to form SeU6 octahedra that share corners with six equivalent SeU6 octahedra, edges with four equivalent SeU6 octahedra, and edges with eight equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six U atoms to form SU6 octahedra that share corners with six equivalent SU6 octahedra, edges with four equivalent SU6 octahedra, and edges with eight equivalent SeU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4CrSe7 by Materials Project

Dy4CrSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.88–3.24 Å. In the second Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with two equivalent CrSe6 octahedra, corners with six DySe6 octahedra, edges with four DySe6 octahedra, and faces with two equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Dy–Se bond distances ranging from 2.84–3.11 Å. In the third Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one DySe6 octahedra, a cornercorner with one CrSe6 octahedra, corners with two equivalent DySe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, and edges with three equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Dy–Se bond distances ranging from 2.81–2.86 Å. In the fourth Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with two equivalent CrSe6 octahedra, corners with four equivalent DySe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, edges with three equivalent CrSe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Dy–Se bond distances ranging from 2.80–2.93 Å. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three DySe6 octahedra, corners with two equivalent DySe7 pentagonal bipyramids, edges with two equivalent CrSe6 octahedra, and edges with three equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Cr–Se bond distances ranging from 2.57–2.74 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Dy3+ and one Cr2+ atom to form distorted SeDy4Cr trigonal bipyramids that share corners with five SeDy3Cr tetrahedra, corners with two equivalent SeDy5 trigonal bipyramids, edges with two equivalent SeDy3Cr2 square pyramids, an edgeedge with one SeDy4 tetrahedra, and edges with two equivalent SeDy4Cr trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Dy3+ and two equivalent Cr2+ atoms to form distorted SeDy3Cr2 square pyramids that share corners with five SeDy3Cr tetrahedra, corners with two equivalent SeDy5 trigonal bipyramids, edges with two equivalent SeDy3Cr2 square pyramids, an edgeedge with one SeDy3Cr tetrahedra, and edges with three SeDy4Cr trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Dy3+ atoms to form distorted SeDy5 trigonal bipyramids that share corners with two equivalent SeDy3Cr2 square pyramids, corners with four equivalent SeDy3Cr tetrahedra, corners with two equivalent SeDy4Cr trigonal bipyramids, an edgeedge with one SeDy3Cr2 square pyramid, edges with three SeDy3Cr tetrahedra, and edges with two equivalent SeDy5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the fifth Se2- site, Se2- is bonded to three Dy3+ and one Cr2+ atom to form distorted SeDy3Cr tetrahedra that share corners with four equivalent SeDy3Cr2 square pyramids, corners with three SeDy3Cr tetrahedra, corners with five SeDy4Cr trigonal bipyramids, an edgeedge with one SeDy3Cr2 square pyramid, and an edgeedge with one SeDy5 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded to four Dy3+ atoms to form distorted SeDy4 tetrahedra that share a cornercorner with one SeDy3Cr2 square pyramid, corners with three SeDy3Cr tetrahedra, corners with four equivalent SeDy4Cr trigonal bipyramids, and edges with three SeDy4Cr trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Dy3+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH30C6(Se2N3)2 by Materials Project

MnH30(CN)6(Se)4 is alpha Niobium phosphide structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four MnH30(CN)6 clusters and four Se clusters. In each MnH30(CN)6 cluster, Mn2+ is bonded to six N3- atoms to form MnN6 octahedra that share corners with six CH3N tetrahedra. There are a spread of Mn–N bond distances ranging from 2.31–2.36 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 60°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C1- site, C1- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 59°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the third C1- site, C1- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 58°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C1-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C1-, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C1-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In each Se cluster, there are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Se2- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗