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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KTh(SbSe3)2 by Materials Project

KTh(SbSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se+1.83- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.86 Å. Th4+ is bonded in a 9-coordinate geometry to nine Se+1.83- atoms. There are a spread of Th–Se bond distances ranging from 2.97–3.20 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se+1.83- atoms to form a mixture of distorted corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Sb–Se bond distances ranging from 2.67–3.38 Å. In the second Sb3+ site, Sb3+ is bonded to six Se+1.83- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Sb–Se bond distances ranging from 2.67–3.29 Å. There are six inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a 4-coordinate geometry to two equivalent K1+, one Th4+, and two equivalent Sb3+ atoms. In the second Se+1.83- site, Se+1.83- is bonded in a 5-coordinate geometry to one K1+, one Th4+, and three Sb3+ atoms. In the third Se+1.83- site, Se+1.83- is bonded to one K1+ and five Sb3+ atoms to form distorted SeKSb5 octahedra that share edges with four equivalent SeKSb5 octahedra and edges with two equivalent SeK2Th2Sb square pyramids. In the fourth Se+1.83- site, Se+1.83- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Th4+, and one Sb3+ atom. In the fifth Se+1.83- site, Se+1.83- is bonded in a 5-coordinate geometry to one K1+, three equivalent Th4+, and one Se+1.83- atom. The Se–Se bond length is 2.54 Å. In the sixth Se+1.83- site, Se+1.83- is bonded to two equivalent K1+, two equivalent Th4+, and one Sb3+ atom to form distorted SeK2Th2Sb square pyramids that share edges with two equivalent SeKSb5 octahedra and edges with two equivalent SeK2Th2Sb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2EuGeSe5 by Materials Project

K2EuGeSe5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to eight Se+1.80- atoms. There are a spread of K–Se bond distances ranging from 3.30–4.07 Å. In the second K1+ site, K1+ is bonded to seven Se+1.80- atoms to form distorted KSe7 pentagonal bipyramids that share corners with two equivalent KSe7 pentagonal bipyramids, corners with four equivalent GeSe4 tetrahedra, an edgeedge with one KSe7 pentagonal bipyramid, and an edgeedge with one GeSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.22–3.51 Å. Eu3+ is bonded in a 9-coordinate geometry to nine Se+1.80- atoms. There are a spread of Eu–Se bond distances ranging from 3.12–3.50 Å. Ge4+ is bonded to four Se+1.80- atoms to form GeSe4 tetrahedra that share corners with four equivalent KSe7 pentagonal bipyramids and an edgeedge with one KSe7 pentagonal bipyramid. There are a spread of Ge–Se bond distances ranging from 2.36–2.44 Å. There are five inequivalent Se+1.80- sites. In the first Se+1.80- site, Se+1.80- is bonded in a 6-coordinate geometry to one K1+, three equivalent Eu3+, and two Se+1.80- atoms. There are one shorter (2.52 Å) and one longer (2.93 Å) Se–Se bond lengths. In the second Se+1.80- site, Se+1.80- is bonded in a 5-coordinate geometry to three K1+, two equivalent Eu3+, and one Ge4+ atom. In the third Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to one K1+, three equivalent Eu3+, one Ge4+, and one Se+1.80- atom. In the fourth Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to four K1+, one Eu3+, one Ge4+, and one Se+1.80- atom. In the fifth Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to six K1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTlGeSe4 by Materials Project

LaTlGeSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.11–3.39 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.10–3.37 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.11–3.39 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.11–3.37 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.10–3.38 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.12–3.38 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.12–3.39 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.12–3.35 Å. There are eight inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.92 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.54 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.29–3.92 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.55 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.55 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.55 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.53 Å. In the eighth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.53 Å. There are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the fifth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. In the sixth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the seventh Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.38–2.42 Å. In the eighth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, three Tl1+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twentieth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-second Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-third Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, three Tl1+, and one Ge4+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the thirtieth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the thirty-first Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the thirty-second Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSe4O11 by Materials Project

PrSe4O11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PrSe4O11 sheet oriented in the (0, 0, 1) direction. Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.75 Å. There are four inequivalent Se+4.50+ sites. In the first Se+4.50+ site, Se+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.85 Å. In the second Se+4.50+ site, Se+4.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.85 Å. In the third Se+4.50+ site, Se+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.88 Å. In the fourth Se+4.50+ site, Se+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.89 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+4.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr4+ and one Se+4.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr4+ and one Se+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr4+ and two Se+4.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+4.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Pr4+ and one Se+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCuPdSe5 by Materials Project

KPdCuSe5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se+0.80- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.74 Å. Pd2+ is bonded in a square co-planar geometry to four Se+0.80- atoms. All Pd–Se bond lengths are 2.50 Å. Cu1+ is bonded in a tetrahedral geometry to four Se+0.80- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.50 Å. There are four inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded to two equivalent Pd2+, one Cu1+, and one Se+0.80- atom to form distorted corner-sharing SeCuPd2Se tetrahedra. The Se–Se bond length is 2.39 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Se+0.80- atom. In the third Se+0.80- site, Se+0.80- is bonded in a 1-coordinate geometry to one K1+, one Cu1+, and two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.46 Å. In the fourth Se+0.80- site, Se+0.80- is bonded in a 2-coordinate geometry to two equivalent K1+, one Pd2+, one Cu1+, and one Se+0.80- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuPdSe5 by Materials Project

RbPdCuSe5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se+0.80- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.81 Å. Pd2+ is bonded in a square co-planar geometry to four Se+0.80- atoms. All Pd–Se bond lengths are 2.50 Å. Cu1+ is bonded in a tetrahedral geometry to four Se+0.80- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.51 Å. There are four inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded in a 1-coordinate geometry to one Rb1+, one Cu1+, and two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.45 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Pd2+, one Cu1+, and one Se+0.80- atom. In the third Se+0.80- site, Se+0.80- is bonded to two equivalent Pd2+, one Cu1+, and one Se+0.80- atom to form distorted corner-sharing SeCuPd2Se tetrahedra. The Se–Se bond length is 2.38 Å. In the fourth Se+0.80- site, Se+0.80- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Se+0.80- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr10Se19 by Materials Project

Pr10Se19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Pr–Se bond distances ranging from 3.06–3.17 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Pr–Se bond distances ranging from 3.02–3.19 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Pr–Se bond distances ranging from 3.06–3.27 Å. There are six inequivalent Se+1.58- sites. In the first Se+1.58- site, Se+1.58- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SePr5 trigonal bipyramids. In the second Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Se+1.58- atoms. There are one shorter (2.58 Å) and one longer (2.88 Å) Se–Se bond lengths. In the third Se+1.58- site, Se+1.58- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Se+1.58- atoms. In the fourth Se+1.58- site, Se+1.58- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SePr5 trigonal bipyramids. In the fifth Se+1.58- site, Se+1.58- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SePr5 trigonal bipyramids. In the sixth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAgSe4 by Materials Project

CsAgSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se+0.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.27 Å. Ag1+ is bonded to five Se+0.50- atoms to form distorted corner-sharing AgSe5 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.65–3.38 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to three equivalent Cs1+, two equivalent Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.40 Å. In the second Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Ag1+, and two Se+0.50- atoms. The Se–Se bond length is 2.42 Å. In the third Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Ag1+, and two Se+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAgSe4 by Materials Project

RbAgSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven Se+0.50- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.09 Å. Ag1+ is bonded to five Se+0.50- atoms to form distorted corner-sharing AgSe5 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.65–3.35 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to three equivalent Rb1+, two equivalent Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.40 Å. In the second Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Ag1+, and two Se+0.50- atoms. The Se–Se bond length is 2.42 Å. In the third Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Ag1+, and two Se+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm10Se19 by Materials Project

Sm10Se19 crystallizes in the tetragonal P4_2/n 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 Se+1.58- atoms. There are a spread of Sm–Se bond distances ranging from 2.98–3.13 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Sm–Se bond distances ranging from 3.00–3.19 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Sm–Se bond distances ranging from 3.01–3.11 Å. There are six inequivalent Se+1.58- sites. In the first Se+1.58- site, Se+1.58- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeSm5 trigonal bipyramids. In the second Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four Sm3+ and two equivalent Se+1.58- atoms. There are one shorter (2.58 Å) and one longer (2.85 Å) Se–Se bond lengths. In the third Se+1.58- site, Se+1.58- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeSm5 trigonal bipyramids. In the fourth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four equivalent Sm3+ atoms. In the fifth Se+1.58- site, Se+1.58- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Se+1.58- atoms. In the sixth Se+1.58- site, Se+1.58- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeSm5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rh3Se8 by Materials Project

Rh3Se8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rh+3.33+ sites. In the first Rh+3.33+ site, Rh+3.33+ is bonded to six Se+1.25- atoms to form RhSe6 octahedra that share corners with eight RhSe6 octahedra and corners with two equivalent SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Rh–Se bond distances ranging from 2.49–2.57 Å. In the second Rh+3.33+ site, Rh+3.33+ is bonded to six Se+1.25- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. There are four inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded to three Rh+3.33+ and one Se+1.25- atom to form distorted SeRh3Se tetrahedra that share corners with two equivalent RhSe6 octahedra and corners with three equivalent SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 79–80°. The Se–Se bond length is 2.46 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Rh+3.33+ and one Se+1.25- atom. In the third Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two Rh+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.44 Å. In the fourth Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two Rh+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PSe5 by Materials Project

Cs2PSe5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to eight Se+1.40- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with two equivalent CsSe8 hexagonal bipyramids, corners with two equivalent PSe4 tetrahedra, edges with two equivalent CsSe8 hexagonal bipyramids, edges with two equivalent PSe4 tetrahedra, and a faceface with one CsSe8 hexagonal bipyramid. There are a spread of Cs–Se bond distances ranging from 3.76–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.18 Å. P5+ is bonded to four Se+1.40- atoms to form PSe4 tetrahedra that share corners with two equivalent CsSe8 hexagonal bipyramids and edges with two equivalent CsSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.18–2.35 Å. There are five inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the second Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one P5+, and one Se+1.40- atom. The Se–Se bond length is 2.35 Å. In the third Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the fourth Se+1.40- site, Se+1.40- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and two Se+1.40- atoms. The Se–Se bond length is 2.48 Å. In the fifth Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg4Se4O9 by Materials Project

(HgSeO3)3HgSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.85 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Se+2.50+ and four O2- atoms. The Hg–Se bond length is 2.52 Å. There are a spread of Hg–O bond distances ranging from 2.15–2.91 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.30–2.58 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.81 Å. There are four inequivalent Se+2.50+ sites. In the first Se+2.50+ site, Se+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. In the second Se+2.50+ site, Se+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. In the third Se+2.50+ site, Se+2.50+ is bonded in a 2-coordinate geometry to one Hg2+ atom. In the fourth Se+2.50+ site, Se+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+2.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one Se+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se+2.50+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+ and one Se+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Se+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Se19 by Materials Project

La10Se19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of La–Se bond distances ranging from 3.07–3.20 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of La–Se bond distances ranging from 3.05–3.24 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of La–Se bond distances ranging from 3.08–3.32 Å. There are six inequivalent Se+1.58- sites. In the first Se+1.58- site, Se+1.58- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 trigonal bipyramids. In the second Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Se+1.58- atoms. There are one shorter (2.57 Å) and one longer (2.90 Å) Se–Se bond lengths. In the third Se+1.58- site, Se+1.58- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Se+1.58- atoms. In the fourth Se+1.58- site, Se+1.58- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 trigonal bipyramids. In the fifth Se+1.58- site, Se+1.58- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 trigonal bipyramids. In the sixth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Se4N by Materials Project

(KSe2)4N2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules and one KSe2 framework. In the KSe2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six Se+1.75- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.88 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.75- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.88 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four K1+ and one Se+1.75- atom. The Se–Se bond length is 2.37 Å. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three K1+ and two Se+1.75- atoms. The Se–Se bond length is 2.38 Å. In the third Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four K1+ and one Se+1.75- atom. The Se–Se bond length is 2.36 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 3-coordinate geometry to two equivalent K1+ and two Se+1.75- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Se4O by Materials Project

K2Se4O crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two K2Se4O sheets oriented in the (0, 0, 1) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted single-bond geometry to two equivalent Se and one O2- atom. There are one shorter (3.29 Å) and one longer (3.34 Å) K–Se bond lengths. The K–O bond length is 2.73 Å. In the second K1+ site, K1+ is bonded in a distorted single-bond geometry to two equivalent Se and one O2- atom. There are one shorter (3.30 Å) and one longer (3.31 Å) K–Se bond lengths. The K–O bond length is 2.60 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to two Se atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.39 Å. In the third Se site, Se is bonded in a 5-coordinate geometry to four K1+ and one Se atom. In the fourth Se site, Se is bonded in a single-bond geometry to one Se and one O2- atom. The Se–O bond length is 1.75 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Bi2Se6O19 by Materials Project

Sr3Bi2Se6O19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.84 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.87 Å. There are four inequivalent Se+4.33+ sites. In the first Se+4.33+ site, Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. In the second Se+4.33+ site, Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.76 Å) Se–O bond length. In the third Se+4.33+ site, Se+4.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. In the fourth Se+4.33+ site, Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one Se+4.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Sr2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Se+4.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Bi3+, and one Se+4.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se+4.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Bi3+, and one Se+4.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Se+4.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2(PSe2)3 by Materials Project

Cs2(PSe2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.83- atoms. There are a spread of Cs–Se bond distances ranging from 3.82–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.83- atoms. There are a spread of Cs–Se bond distances ranging from 3.74–4.28 Å. There are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a water-like geometry to two Se+1.83- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) P–Se bond lengths. In the second P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.32 Å. In the third P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are two shorter (2.16 Å) and one longer (2.36 Å) P–Se bond lengths. There are six inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to three Cs1+ and one P3+ atom. In the second Se+1.83- site, Se+1.83- is bonded in an L-shaped geometry to two equivalent Cs1+ and two P3+ atoms. In the third Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to four Cs1+ and one P3+ atom. In the fourth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Cs1+ and one P3+ atom. In the fifth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Cs1+ and one P3+ atom. In the sixth Se+1.83- site, Se+1.83- is bonded in a distorted water-like geometry to two Cs1+ and two P3+ atoms.

36 MATERIALS SCIENCE↗