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DOE OSTI2020

Materials Data on Cu6Pb2Se6N2O27 by Materials Project

Cu6Pb2N2Se6O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.81–2.64 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.81–2.61 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.82–2.39 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.82–2.39 Å. In the fifth Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.54 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.34 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.94 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are six inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the third Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.82 Å. In the fourth Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.82 Å. In the fifth Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.79 Å. In the sixth Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.80 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Cu2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cu2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+4.67+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Se+4.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Se+4.67+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Se+4.67+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Se+4.67+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se+4.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se+4.67+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se+4.67+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe(SeF3)2 by Materials Project

SbTe(SeF3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.16 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted L-shaped geometry to one Se+1.50- and two F1- atoms. The Sb–Se bond length is 3.11 Å. There are one shorter (1.96 Å) and one longer (2.36 Å) Sb–F bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a single-bond geometry to one Se+1.50- and one F1- atom. The Te–Se bond length is 2.90 Å. The Te–F bond length is 2.05 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to one Se+1.50- and three F1- atoms. The Te–Se bond length is 2.61 Å. There are a spread of Te–F bond distances ranging from 1.95–2.02 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 9-coordinate geometry to one Sb5+, one Te4+, one Se+1.50-, and six F1- atoms. The Se–Se bond length is 2.41 Å. There are a spread of Se–F bond distances ranging from 2.94–3.40 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Se–F bond distances ranging from 1.80–2.30 Å. In the third Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to one Te4+, two Se+1.50-, and three F1- atoms. The Se–Se bond length is 2.35 Å. There are a spread of Se–F bond distances ranging from 3.21–3.30 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to one Se+1.50- and one F1- atom. The Se–F bond length is 1.83 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Se+1.50- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and two Se+1.50- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and two Se+1.50- atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Se+1.50- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Se+1.50- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Se+1.50- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se+1.50- atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one Se+1.50- atom. In the twelfth F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Ti6AgSe27 by Materials Project

Cs5Ti6AgSe27 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se+1.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Se+1.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.90–4.20 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.77 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–Se bond distances ranging from 2.53–2.80 Å. Ag1+ is bonded to six Se+1.11- atoms to form AgSe6 octahedra that share corners with six TiSe7 pentagonal bipyramids. There are three shorter (2.88 Å) and three longer (2.92 Å) Ag–Se bond lengths. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+ and two Ti4+ atoms. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+ and two Ti4+ atoms. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, one Ag1+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Ag1+ atom. In the sixth Se+1.11- site, Se+1.11- is bonded in a 6-coordinate geometry to four Cs1+ and two Ti4+ atoms. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+, two Ti4+, and one Se+1.11- atom. In the eighth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Cs1+ and one Ti4+ atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to two Cs1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Se17Br12 by Materials Project

(Ta)2(Se)17(Br)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-four hydrobromic acid molecules, four tantalum molecules, and two Se clusters. In each Se cluster, there are seventeen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.33 Å. In the third Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.32 Å) and one longer (2.47 Å) Se–Se bond lengths. In the fourth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.45 Å. In the fifth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.39 Å. In the sixth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.34 Å. In the seventh Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.41 Å. In the eighth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.28 Å. In the ninth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.57 Å. In the tenth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Se2- atoms. The Se–Se bond length is 2.39 Å. In the eleventh Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.36 Å. In the twelfth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.35 Å. In the thirteenth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.39 Å. In the fourteenth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Se2- atoms. The Se–Se bond length is 2.56 Å. In the fifteenth Se2- site, Se2- is bonded in a distorted water-like geometry to two Se2- atoms. The Se–Se bond length is 2.28 Å. In the sixteenth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.40 Å. In the seventeenth Se2- site, Se2- is bonded in a distorted water-like geometry to two Se2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Se10Cl3 by Materials Project

Nb3Se10Cl3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Nb3Se10Cl3 sheet oriented in the (1, 0, -1) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Cl1- atoms. There are a spread of Nb–Se bond distances ranging from 2.60–2.75 Å. There are one shorter (2.53 Å) and one longer (2.58 Å) Nb–Cl bond lengths. In the second Nb5+ site, Nb5+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.20- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.73 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Cl1- atoms. There are a spread of Nb–Se bond distances ranging from 2.60–2.75 Å. There are one shorter (2.52 Å) and one longer (2.59 Å) Nb–Cl bond lengths. There are twelve inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the second Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the third Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fourth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the sixth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the seventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the ninth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the tenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eleventh Se+1.20- site, Se+1.20- is bonded in a 3-coordinate geometry to two Nb5+ and one Cl1- atom. The Se–Cl bond length is 3.07 Å. In the twelfth Se+1.20- site, Se+1.20- is bonded in a 3-coordinate geometry to two Nb5+ and one Cl1- atom. The Se–Cl bond length is 3.07 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5Se9 by Materials Project

Sm5Se9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sm+2.40+ sites. In the first Sm+2.40+ site, Sm+2.40+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Sm–Se bond distances ranging from 3.01–3.17 Å. In the second Sm+2.40+ site, Sm+2.40+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.18 Å. In the third Sm+2.40+ site, Sm+2.40+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.19 Å. In the fourth Sm+2.40+ site, Sm+2.40+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.12 Å. In the fifth Sm+2.40+ site, Sm+2.40+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.16 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sm+2.40+ and one Se+1.33- atom. The Se–Se bond length is 2.52 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to four Sm+2.40+ atoms. In the third Se+1.33- site, Se+1.33- is bonded to five Sm+2.40+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids. In the fourth Se+1.33- site, Se+1.33- is bonded to five Sm+2.40+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids. In the fifth Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sm+2.40+ and one Se+1.33- atom. The Se–Se bond length is 2.53 Å. In the sixth Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to four Sm+2.40+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to five Sm+2.40+ atoms. In the eighth Se+1.33- site, Se+1.33- is bonded to five Sm+2.40+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids. In the ninth Se+1.33- site, Se+1.33- is bonded to five Sm+2.40+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta8NiSe8 by Materials Project

NiTa8Se8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.86 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.73 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.91 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.83 Å. In the third Ta site, Ta is bonded to six Se atoms to form distorted TaSe6 octahedra that share corners with two equivalent TaNi2Se3 trigonal bipyramids, edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe5 trigonal bipyramids, and a faceface with one TaNi2Se3 trigonal bipyramid. There are a spread of Ta–Se bond distances ranging from 2.61–2.79 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Ni and five Se atoms. The Ta–Ni bond length is 2.92 Å. There are a spread of Ta–Se bond distances ranging from 2.60–3.14 Å. In the fifth Ta site, Ta is bonded to two equivalent Ni and three Se atoms to form distorted TaNi2Se3 trigonal bipyramids that share corners with two equivalent TaSe6 octahedra, corners with two equivalent TaNi2Se3 trigonal bipyramids, edges with three TaNi2Se3 trigonal bipyramids, and a faceface with one TaSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Ta–Ni bond lengths are 2.51 Å. There are one shorter (2.61 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.54 Å. There are one shorter (2.58 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the seventh Ta site, Ta is bonded to five Se atoms to form distorted TaSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra and edges with two equivalent TaSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.60–2.64 Å. In the eighth Ta site, Ta is bonded to two equivalent Ni and three Se atoms to form a mixture of distorted corner and edge-sharing TaNi2Se3 trigonal bipyramids. Both Ta–Ni bond lengths are 2.51 Å. There are one shorter (2.61 Å) and two longer (2.70 Å) Ta–Se bond lengths. Ni is bonded in a 9-coordinate geometry to nine Ta atoms. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the third Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Se site, Se is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the fifth Se site, Se is bonded in a pentagonal planar geometry to five Ta atoms. In the sixth Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the seventh Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the eighth Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3As(PSe3)3 by Materials Project

K3As(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.89- atoms. There are a spread of K–Se bond distances ranging from 3.46–4.00 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.89- atoms. There are a spread of K–Se bond distances ranging from 3.42–4.05 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to one As1- and seven Se+1.89- atoms. The K–As bond length is 3.51 Å. There are a spread of K–Se bond distances ranging from 3.34–3.92 Å. As1- is bonded in a distorted trigonal pyramidal geometry to one K1+ and three Se+1.89- atoms. There are a spread of As–Se bond distances ranging from 2.44–2.47 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.29 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.31 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are two shorter (2.17 Å) and one longer (2.33 Å) P–Se bond lengths. There are nine inequivalent Se+1.89- sites. In the first Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the second Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the third Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to two K1+, one As1-, and one P5+ atom. In the fourth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the fifth Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to two K1+, one As1-, and one P5+ atom. In the sixth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the seventh Se+1.89- site, Se+1.89- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the eighth Se+1.89- site, Se+1.89- is bonded in a distorted see-saw-like geometry to three K1+ and one P5+ atom. In the ninth Se+1.89- site, Se+1.89- is bonded in a 4-coordinate geometry to two K1+, one As1-, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta8CoSe8 by Materials Project

CoTa8Se8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.48 Å. There are one shorter (2.62 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.53 Å. There are one shorter (2.59 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded to two equivalent Co and three Se atoms to form distorted TaCo2Se3 trigonal bipyramids that share corners with two equivalent TaSe6 octahedra, edges with two equivalent TaCo2Se3 trigonal bipyramids, and a faceface with one TaSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Ta–Co bond lengths are 2.48 Å. There are one shorter (2.63 Å) and two longer (2.69 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 5-coordinate geometry to one Co and four Se atoms. The Ta–Co bond length is 2.86 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.74 Å. In the fifth Ta site, Ta is bonded in a 4-coordinate geometry to one Co and five Se atoms. The Ta–Co bond length is 2.95 Å. There are a spread of Ta–Se bond distances ranging from 2.59–3.10 Å. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to one Co and four Se atoms. The Ta–Co bond length is 2.94 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.81 Å. In the seventh Ta site, Ta is bonded to five Se atoms to form distorted TaSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra and edges with two equivalent TaSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.64 Å. In the eighth Ta site, Ta is bonded to six Se atoms to form distorted TaSe6 octahedra that share corners with two equivalent TaCo2Se3 trigonal bipyramids, edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe5 trigonal bipyramids, and a faceface with one TaCo2Se3 trigonal bipyramid. There are a spread of Ta–Se bond distances ranging from 2.60–2.80 Å. Co is bonded in a 9-coordinate geometry to nine Ta atoms. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a pentagonal planar geometry to five Ta atoms. In the second Se site, Se is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the third Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms. In the fourth Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the fifth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the sixth Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the seventh Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the eighth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Sn4Se9O by Materials Project

Cs2Sn4Se9O crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to three Se+1.33- and one O2- atom. There are a spread of Cs–Se bond distances ranging from 3.71–3.75 Å. The Cs–O bond length is 3.19 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to six Se+1.33- and one O2- atom. There are a spread of Cs–Se bond distances ranging from 3.62–4.28 Å. The Cs–O bond length is 3.37 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to five Se+1.33- atoms to form SnSe5 trigonal bipyramids that share a cornercorner with one SnSe4 tetrahedra, an edgeedge with one SnSe5 trigonal bipyramid, and an edgeedge with one SnSe4 trigonal pyramid. There are a spread of Sn–Se bond distances ranging from 2.60–2.90 Å. In the second Sn3+ site, Sn3+ is bonded to five Se+1.33- atoms to form SnSe5 trigonal bipyramids that share a cornercorner with one SnSe4 trigonal pyramid, an edgeedge with one SnSe4 tetrahedra, and an edgeedge with one SnSe5 trigonal bipyramid. There are a spread of Sn–Se bond distances ranging from 2.61–2.89 Å. In the third Sn3+ site, Sn3+ is bonded to four Se+1.33- atoms to form SnSe4 trigonal pyramids that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one SnSe5 trigonal bipyramid, and an edgeedge with one SnSe5 trigonal bipyramid. There are a spread of Sn–Se bond distances ranging from 2.53–2.63 Å. In the fourth Sn3+ site, Sn3+ is bonded to four Se+1.33- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe5 trigonal bipyramid, a cornercorner with one SnSe4 trigonal pyramid, and an edgeedge with one SnSe5 trigonal bipyramid. There are a spread of Sn–Se bond distances ranging from 2.53–2.62 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Sn3+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Sn3+ atoms. In the third Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Cs1+ and two Sn3+ atoms. In the fourth Se+1.33- site, Se+1.33- is bonded in a distorted rectangular see-saw-like geometry to two Cs1+ and two Sn3+ atoms. In the fifth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Cs1+ and two Sn3+ atoms. In the sixth Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two Cs1+ and two Sn3+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Cs1+, two Sn3+, and one O2- atom. The Se–O bond length is 3.64 Å. In the eighth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to one Cs1+ and two Sn3+ atoms. In the ninth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Cs1+ and two Sn3+ atoms. O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and one Se+1.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4NiSe10 by Materials Project

Fe4NiSe10 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.38 Å) and five longer (2.39 Å) Fe–Se bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share corners with four equivalent FeSe6 octahedra, corners with four equivalent NiSe6 octahedra, and edges with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–Se bond distances ranging from 2.35–2.40 Å. In the third Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share corners with eight equivalent NiSe6 octahedra and edges with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.35 Å) and four longer (2.38 Å) Fe–Se bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–Se bond distances ranging from 2.37–2.39 Å. In the fifth Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.38 Å) and four longer (2.39 Å) Fe–Se bond lengths. Ni2+ is bonded to six Se+1.40- atoms to form NiSe6 octahedra that share corners with eight FeSe6 octahedra and edges with two equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.42 Å) and five longer (2.43 Å) Ni–Se bond lengths. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the fifth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3B3Se10 by Materials Project

Cs3B3Se10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.20- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.20- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.32 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven Se+1.20- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.10 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the second B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.11 Å. In the third B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) B–Se bond lengths. There are ten inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Cs1+ and one B3+ atom. In the second Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Cs1+ and one B3+ atom. In the third Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one B3+ atom. In the fourth Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to three Cs1+ and two B3+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one B3+ atom. In the sixth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two Cs1+ and one B3+ atom. In the seventh Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to three Cs1+ and two B3+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one B3+ atom. In the ninth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one B3+ atom. In the tenth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Cs1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GaSe4 by Materials Project

Ba2GaSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Se+1.75- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with two equivalent BaSe7 pentagonal bipyramids, corners with three GaSe4 tetrahedra, edges with two equivalent BaSe7 pentagonal bipyramids, and edges with two equivalent GaSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.32–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.75- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.69 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.75- atoms. There are a spread of Ba–Se bond distances ranging from 3.26–3.55 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.75- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.74 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se+1.75- atoms to form GaSe4 tetrahedra that share a cornercorner with one BaSe7 pentagonal bipyramid, corners with two equivalent GaSe4 tetrahedra, and edges with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Ga–Se bond distances ranging from 2.40–2.48 Å. In the second Ga3+ site, Ga3+ is bonded to four Se+1.75- atoms to form GaSe4 tetrahedra that share corners with two equivalent BaSe7 pentagonal bipyramids and corners with two equivalent GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.49 Å. There are eight inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Ga3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 6-coordinate geometry to five Ba2+ and one Se+1.75- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 6-coordinate geometry to five Ba2+ and one Se+1.75- atom. In the fifth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the sixth Se+1.75- site, Se+1.75- is bonded to five Ba2+ and one Ga3+ atom to form distorted SeBa5Ga octahedra that share corners with two equivalent SeBa5Ga octahedra, a cornercorner with one SeBa4Ga trigonal bipyramid, and edges with two equivalent SeBa5Ga octahedra. The corner-sharing octahedral tilt angles are 16°. In the seventh Se+1.75- site, Se+1.75- is bonded to four Ba2+ and one Ga3+ atom to form distorted SeBa4Ga trigonal bipyramids that share a cornercorner with one SeBa5Ga octahedra, corners with two equivalent SeBa4Ga trigonal bipyramids, and edges with two equivalent SeBa4Ga trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. In the eighth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3As(PSe3)3 by Materials Project

Cs3As(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.89- atoms. There are a spread of Cs–Se bond distances ranging from 3.85–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.89- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.34 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.89- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.36 Å. As1- is bonded in a square pyramidal geometry to five Se+1.89- atoms. There are a spread of As–Se bond distances ranging from 2.53–2.87 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are two shorter (2.16 Å) and one longer (2.33 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.14–2.26 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.23 Å. There are nine inequivalent Se+1.89- sites. In the first Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the second Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one As1-, and one P5+ atom. In the third Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the fourth Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the fifth Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the sixth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the seventh Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the eighth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the ninth Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu7PSe6 by Materials Project

Cu7PSe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.68 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, a cornercorner with one CuSe4 trigonal pyramid, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.70 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–2.77 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, a cornercorner with one CuSe4 trigonal pyramid, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.56 Å. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) Cu–Se bond lengths. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.46–2.66 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the eighth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.68 Å. In the ninth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the tenth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. Both Cu–Se bond lengths are 2.29 Å. In the eleventh Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two CuSe4 tetrahedra, corners with two PSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.55 Å. In the twelfth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with five CuSe4 tetrahedra, and a cornercorner with one CuSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.47–2.64 Å. In the thirteenth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the fourteenth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.42 Å. In the fifteenth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.42 Å. In the sixteenth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.44 Å. In the seventeenth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two CuSe4 tetrahedra, corners with two PSe4 tetrahedra, and corners with three CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.64 Å. In the eighteenth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two PSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.64 Å. In the nineteenth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.31 Å) Cu–Se bond lengths. In the twentieth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.41 Å. In the twenty-first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the twenty-second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, and corners with three CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.44–2.56 Å. In the twenty-third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the twenty-fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) Cu–Se bond lengths. In the twenty-fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two PSe4 tetrahedra, corners with four CuSe4 tetrahedra, and a cornercorner with one CuSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.43–2.63 Å. In the twenty-sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two CuSe4 tetrahedra, corners with two PSe4 tetrahedra, and corners with three CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.57 Å. In the twenty-seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.42 Å. In the twenty-eighth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.45 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with three CuSe4 trigonal pyramids. There are a spread of P–Se bond distances ranging from 2.22–2.26 Å. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two CuSe4 tetrahedra and corners with two CuSe4 trigonal pyramids. There are a spread of P–Se bond distances ranging from 2.23–2.26 Å. In the third P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with four CuSe4 tetrahedra and a cornercorner with one CuSe4 trigonal pyramid. There are a spread of P–Se bond distances ranging from 2.23–2.25 Å. In the fourth P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with two CuSe4 trigonal pyramids. There are a spread of P–Se bond distances ranging from 2.23–2.25 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the third Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the fourth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the fifth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the eighth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the ninth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the tenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the eleventh Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P trigonal pyramids that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the twelfth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the fourteenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the fifteenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the sixteenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the seventeenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the eighteenth Se2- site, Se2- is bonded to four Cu1+ atoms to form distorted corner-sharing SeCu4 trigonal pyramids. In the nineteenth Se2- site, Se2- is bonded to four Cu1+ atoms to form distorted corner-sharing SeCu4 trigonal pyramids. In the twentieth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the twenty-first Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and corners with two SeCu4 trigonal pyramids. In the twenty-second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the twenty-third Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the twenty-fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbPr11Se16 by Materials Project

YbPr11Se16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Yb is bonded to eight Se atoms to form distorted YbSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Yb–Se bond distances ranging from 3.01–3.21 Å. There are six inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.21 Å. In the second Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.22 Å. In the third Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.04–3.21 Å. In the fourth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, an edgeedge with one YbSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the fifth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.21 Å. In the sixth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with two equivalent YbSe8 hexagonal bipyramids, edges with two equivalent PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.21 Å. There are eight inequivalent Se sites. In the first Se site, Se is bonded to one Yb and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeYbPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with fifteen SeYbPr5 octahedra, edges with six SeYbPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se site, Se is bonded to one Yb and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeYbPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to one Yb and five Pr atoms to form distorted SeYbPr5 octahedra that share corners with fifteen SeYbPr5 octahedra, edges with six SeYbPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the sixth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the seventh Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the eighth Se site, Se is bonded to one Yb and five Pr atoms to form distorted SeYbPr5 octahedra that share corners with fifteen SeYbPr5 octahedra, edges with six SePr6 octahedra, and faces with five SeYbPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Sn2Se9 by Materials Project

Sr4Sn2Se9 crystallizes in the orthorhombic Pbam 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 Se+1.33- atoms. There are a spread of Sr–Se bond distances ranging from 3.17–3.36 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.35 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted tetrahedral geometry to four Se+1.33- atoms. There are a spread of Sn–Se bond distances ranging from 2.57–2.59 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Sn–Se bond distances ranging from 2.57–3.34 Å. There are eight inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.33- atom. The Se–Se bond length is 2.46 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Sn2+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.33- atom. The Se–Se bond length is 2.45 Å. In the fourth Se+1.33- site, Se+1.33- is bonded to four Sr2+ and one Sn2+ atom to form distorted edge-sharing SeSr4Sn trigonal bipyramids. In the fifth Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Sn2+ atom. In the sixth Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to three Sr2+ and two Sn2+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded to four Sr2+ and one Sn2+ atom to form distorted edge-sharing SeSr4Sn trigonal bipyramids. In the eighth Se+1.33- site, Se+1.33- is bonded in a rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11CuSe16 by Materials Project

Tb11CuSe16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are six inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.36 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.86–3.25 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.87–3.25 Å. In the fourth Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.20 Å. In the fifth Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.85–3.34 Å. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.86–3.18 Å. Cu is bonded in a distorted square co-planar geometry to four Se atoms. There are two shorter (2.76 Å) and two longer (2.77 Å) Cu–Se bond lengths. There are eight inequivalent Se sites. In the first Se site, Se is bonded to six Tb atoms to form distorted SeTb6 octahedra that share corners with ten SeTb6 octahedra, corners with five SeTb5 square pyramids, edges with four SeTb6 octahedra, edges with two equivalent SeTb5 square pyramids, and faces with five SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 16–53°. In the second Se site, Se is bonded to six Tb atoms to form distorted SeTb6 octahedra that share corners with thirteen SeTb6 octahedra, corners with two SeTb5 square pyramids, edges with five SeTb6 octahedra, an edgeedge with one SeTb5 square pyramid, faces with three SeTb6 octahedra, and faces with two SeTb5 square pyramids. The corner-sharing octahedra tilt angles range from 18–52°. In the third Se site, Se is bonded to five Tb atoms to form distorted SeTb5 square pyramids that share corners with twelve SeTb6 octahedra, a cornercorner with one SeTb5 square pyramid, edges with five SeTb6 octahedra, edges with three SeTb5 square pyramids, and faces with two SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 18–85°. In the fourth Se site, Se is bonded to six Tb atoms to form distorted SeTb6 octahedra that share corners with nine SeTb6 octahedra, corners with six SeTb5 square pyramids, edges with four SeTb6 octahedra, edges with two equivalent SeTb5 square pyramids, and faces with five SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 19–49°. In the fifth Se site, Se is bonded to five Tb and one Cu atom to form distorted SeTb5Cu octahedra that share corners with eleven SeTb6 octahedra, corners with four SeTb5 square pyramids, edges with five SeTb6 octahedra, edges with two SeTb5 square pyramids, and faces with three SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. In the sixth Se site, Se is bonded to five Tb and one Cu atom to form distorted SeTb5Cu octahedra that share corners with twelve SeTb6 octahedra, corners with three SeTb5 square pyramids, edges with five SeTb6 octahedra, edges with two SeTb5 square pyramids, and faces with three SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. In the seventh Se site, Se is bonded to six Tb atoms to form distorted SeTb6 octahedra that share corners with ten SeTb6 octahedra, corners with five SeTb5 square pyramids, edges with five SeTb6 octahedra, an edgeedge with one SeTb5 square pyramid, faces with three SeTb6 octahedra, and faces with two SeTb5 square pyramids. The corner-sharing octahedra tilt angles range from 23–50°. In the eighth Se site, Se is bonded to five Tb atoms to form distorted SeTb5 square pyramids that share corners with thirteen SeTb6 octahedra, edges with five SeTb6 octahedra, edges with three SeTb5 square pyramids, and faces with two SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 19–85°.

36 MATERIALS SCIENCE↗