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DOE OSTI2020

Materials Data on Ag6HgGeSe6 by Materials Project

Ag6HgGeSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with six equivalent AgSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.83 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra, corners with four AgSe4 tetrahedra, and an edgeedge with one AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.71–2.78 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.70 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.61–2.66 Å. Hg2+ is bonded in a bent 150 degrees geometry to two Se2- atoms. There are one shorter (2.51 Å) and one longer (2.61 Å) Hg–Se bond lengths. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with six AgSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.37–2.39 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SeAg3Ge tetrahedra. In the third Se2- site, Se2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SeAg3Ge tetrahedra. In the fourth Se2- site, Se2- is bonded to three Ag1+ and one Ge4+ atom to form distorted corner-sharing SeAg3Ge tetrahedra. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Ag1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTl4(CoSe)10 by Materials Project

KTl4(CoSe)10 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.40 Å. There are three inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.34 Å. In the second Co+1.50+ site, Co+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.33 Å. In the third Co+1.50+ site, Co+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.33 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.40 Å) and four longer (3.41 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. All Tl–Se bond lengths are 3.41 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.50+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.50+ and four equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Co+1.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.50+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSe2NO13 by Materials Project

PrSe2O9NO2O2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four hydroxylamine, n-hydroxy- molecules; and two PrSe2O9 sheets oriented in the (0, 0, 1) direction. In each PrSe2O9 sheet, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.49 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Pr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MgGe3Se8 by Materials Project

Cs2MgGe3Se8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.10 Å. Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with four GeSe4 tetrahedra. There are a spread of Mg–Se bond distances ranging from 2.60–2.62 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one MgSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.34–2.44 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one MgSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.34–2.44 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent MgSe4 tetrahedra and corners with two GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.35–2.46 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, one Mg2+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Mg2+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Ge4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Ge4+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Mg2+, and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+, one Mg2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2MgSe4 by Materials Project

MgTm2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgTm2Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent TmSe6 octahedra, and corners with six TmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Mg–Se bond distances ranging from 2.57–2.62 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five TmSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent TmSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.81–2.85 Å. There are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to four Se2- atoms to form TmSe4 tetrahedra that share a cornercorner with one TmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four TmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Tm–Se bond distances ranging from 2.66–2.71 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four TmSe4 tetrahedra, edges with two equivalent TmSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of Tm–Se bond distances ranging from 2.83–2.91 Å. In the third Tm3+ site, Tm3+ is bonded to four Se2- atoms to form TmSe4 tetrahedra that share a cornercorner with one TmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four TmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Tm–Se bond distances ranging from 2.66–2.72 Å. In the fourth Tm3+ site, Tm3+ is bonded to four Se2- atoms to form TmSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent TmSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four TmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Tm–Se bond distances ranging from 2.67–2.71 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mg2+ and two Tm3+ atoms to form distorted SeTm2Mg2 tetrahedra that share corners with seven SeTm3Mg tetrahedra, corners with two equivalent SeTm2Mg2 trigonal pyramids, edges with two SeTm2Mg2 tetrahedra, and an edgeedge with one SeTm2Mg2 trigonal pyramid. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent Tm3+ atoms to form distorted SeTm2Mg2 trigonal pyramids that share corners with nine SeTm2Mg2 tetrahedra, edges with two SeTm3Mg tetrahedra, and an edgeedge with one SeTm2Mg2 trigonal pyramid. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tm3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Tm3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tm3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tm3+ atoms. In the seventh Se2- site, Se2- is bonded to one Mg2+ and three Tm3+ atoms to form distorted SeTm3Mg tetrahedra that share corners with six SeTm2Mg2 tetrahedra, corners with three equivalent SeTm2Mg2 trigonal pyramids, edges with two SeTm3Mg tetrahedra, and an edgeedge with one SeTm2Mg2 trigonal pyramid. In the eighth Se2- site, Se2- is bonded to two equivalent Mg2+ and two Tm3+ atoms to form distorted SeTm2Mg2 tetrahedra that share corners with five SeTm2Mg2 tetrahedra, corners with four equivalent SeTm2Mg2 trigonal pyramids, and edges with three SeTm3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Se2O13 by Materials Project

(VSeO5)4(O2)3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four trioxidane molecules and four VSeO5 ribbons oriented in the (0, 1, 0) direction. In each VSeO5 ribbon, V is bonded in a tetrahedral geometry to four O atoms. There are a spread of V–O bond distances ranging from 1.63–1.84 Å. Se is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.70–2.24 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one V and one Se atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one V and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one V and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zn(SeO5)2 by Materials Project

K2Zn(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.14 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are two shorter (1.94 Å) and four longer (2.11 Å) Zn–O bond lengths. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one Se atom. In the fourth O site, O is bonded to two equivalent K, one Zn, and one Se atom to form a mixture of distorted edge and corner-sharing OK2ZnSe tetrahedra. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRe6Se5Cl7O3 by Materials Project

KRe6Se5O3Cl7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The K–O bond length is 3.14 Å. There are a spread of K–Cl bond distances ranging from 3.22–3.34 Å. There are six inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to three Se2-, one O2-, and one Cl1- atom to form distorted edge-sharing ReSe3ClO square pyramids. There are a spread of Re–Se bond distances ranging from 2.51–2.59 Å. The Re–O bond length is 2.15 Å. The Re–Cl bond length is 2.40 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to two Se2-, two O2-, and one Cl1- atom to form distorted edge-sharing ReSe2ClO2 square pyramids. There are one shorter (2.55 Å) and one longer (2.67 Å) Re–Se bond lengths. There are one shorter (2.15 Å) and one longer (2.21 Å) Re–O bond lengths. The Re–Cl bond length is 2.39 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to three Se2-, one O2-, and one Cl1- atom to form distorted edge-sharing ReSe3ClO square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–O bond length is 2.13 Å. The Re–Cl bond length is 2.40 Å. In the fourth Re+3.67+ site, Re+3.67+ is bonded to two Se2-, one O2-, and two Cl1- atoms to form distorted edge-sharing ReSe2Cl2O square pyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Se bond lengths. The Re–O bond length is 2.03 Å. There are one shorter (2.39 Å) and one longer (2.57 Å) Re–Cl bond lengths. In the fifth Re+3.67+ site, Re+3.67+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are a spread of Re–Se bond distances ranging from 2.56–2.63 Å. There are one shorter (2.39 Å) and one longer (2.53 Å) Re–Cl bond lengths. In the sixth Re+3.67+ site, Re+3.67+ is bonded to two Se2-, one O2-, and two Cl1- atoms to form distorted edge-sharing ReSe2Cl2O square pyramids. There are one shorter (2.49 Å) and one longer (2.51 Å) Re–Se bond lengths. The Re–O bond length is 1.99 Å. There are one shorter (2.38 Å) and one longer (2.62 Å) Re–Cl bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Re+3.67+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the seventh Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three Re+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnHg3Se3Br2 by Materials Project

Hg3ZnSe3Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a square co-planar geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.58 Å. Both Hg–Br bond lengths are 3.24 Å. In the second Hg2+ site, Hg2+ is bonded in a square co-planar geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.54 Å. Both Hg–Br bond lengths are 3.34 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted square co-planar geometry to four Br1- atoms. There are two shorter (2.48 Å) and two longer (3.25 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.52 Å. Both Hg–Br bond lengths are 3.55 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form distorted HgSe2Br4 octahedra that share corners with two equivalent ZnSe4 tetrahedra. Both Hg–Se bond lengths are 3.30 Å. There are two shorter (2.59 Å) and two longer (3.07 Å) Hg–Br bond lengths. In the sixth Hg2+ site, Hg2+ is bonded in a distorted square co-planar geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.54 Å. Both Hg–Br bond lengths are 3.38 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share a cornercorner with one HgSe2Br4 octahedra and an edgeedge with one ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–Se bond distances ranging from 2.46–2.63 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Zn2+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Zn2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Ir2Se3 by Materials Project

Ir2Ge3Se3 is Skutterudite-derived structured and crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ir is bonded to three equivalent Ge and three equivalent Se atoms to form corner-sharing IrGe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Ir–Ge bond lengths are 2.53 Å. All Ir–Se bond lengths are 2.45 Å. Ge is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Ge atoms. There are one shorter (2.47 Å) and one longer (2.99 Å) Ge–Ge bond lengths. Se is bonded in a distorted bent 120 degrees geometry to two equivalent Ir and two equivalent Se atoms. There are one shorter (2.61 Å) and one longer (2.82 Å) Se–Se bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2MoSe4 by Materials Project

MoRe2Se4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one MoSe5 square pyramid, corners with three ReSe5 square pyramids, an edgeedge with one MoSe5 square pyramid, and edges with four ReSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.69 Å. In the second Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one MoSe5 square pyramid, corners with three ReSe5 square pyramids, an edgeedge with one MoSe5 square pyramid, and edges with four ReSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.67 Å. There are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two ReSe5 square pyramids, edges with two MoSe5 square pyramids, and edges with three ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.67 Å. In the second Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share a cornercorner with one MoSe5 square pyramid, corners with three ReSe5 square pyramids, edges with two MoSe5 square pyramids, and edges with three ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.68 Å. In the third Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share a cornercorner with one MoSe5 square pyramid, corners with three ReSe5 square pyramids, edges with two MoSe5 square pyramids, and edges with three ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.70 Å. In the fourth Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two ReSe5 square pyramids, edges with two MoSe5 square pyramids, and edges with three ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo2+ and three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo2+ and two Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo2+ and three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo2+ and three Re3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo2+ and three Re3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo2+ and two Re3+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo2+ and one Re3+ atom. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(SeO4)2 by Materials Project

K3(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.77–3.26 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.81–3.35 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four K and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to four K and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(ReSe2)3 by Materials Project

Na2(ReSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.94–3.52 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.08–3.47 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.04–3.57 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.58 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.69 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and three Re+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Na1+ and three Re+3.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Na1+ and three Re+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Na1+ and one Re+3.33+ atom. In the sixth Se2- site, Se2- is bonded to three Na1+ and two Re+3.33+ atoms to form distorted edge-sharing SeNa3Re2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2ZnSn3Se8 by Materials Project

Cs2ZnSn3Se8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.77–4.19 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.50–2.52 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, a cornercorner with one SnSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, a cornercorner with one SnSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.60 Å. In the third Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.53–2.63 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, one Zn2+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sn4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Zn2+, and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two Sn4+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sn4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Sn4+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+, one Zn2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2MgSe4 by Materials Project

MgNd2Se4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one NdSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four NdSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four NdSe6 octahedra, and edges with three NdSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Mg–Se bond distances ranging from 2.66–3.12 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one NdSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four NdSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four NdSe6 octahedra, and edges with three NdSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Mg–Se bond distances ranging from 2.67–3.00 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent NdSe6 octahedra, corners with four NdSe7 pentagonal bipyramids, an edgeedge with one NdSe6 octahedra, edges with four MgSe6 octahedra, and edges with three NdSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Nd–Se bond distances ranging from 2.90–2.97 Å. In the second Nd3+ site, Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent NdSe6 octahedra, corners with four NdSe7 pentagonal bipyramids, an edgeedge with one NdSe6 octahedra, edges with four MgSe6 octahedra, and edges with three NdSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Nd–Se bond distances ranging from 2.89–3.01 Å. In the third Nd3+ site, Nd3+ is bonded to seven Se2- atoms to form distorted NdSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four NdSe6 octahedra, edges with three MgSe6 octahedra, edges with three NdSe6 octahedra, and faces with two equivalent NdSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–71°. There are a spread of Nd–Se bond distances ranging from 2.95–3.23 Å. In the fourth Nd3+ site, Nd3+ is bonded to seven Se2- atoms to form distorted NdSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four NdSe6 octahedra, edges with three MgSe6 octahedra, edges with three NdSe6 octahedra, and faces with two equivalent NdSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–71°. There are a spread of Nd–Se bond distances ranging from 2.94–3.28 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Nd3+ atoms to form distorted SeNd3Mg2 trigonal bipyramids that share corners with two equivalent SeNd3Mg2 square pyramids, corners with three equivalent SeNd3Mg tetrahedra, corners with two equivalent SeNd3Mg2 trigonal bipyramids, edges with five SeNd3Mg2 square pyramids, and edges with three SeNd3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Nd3+ atoms to form distorted SeNd3Mg2 trigonal bipyramids that share corners with six SeNd3Mg2 square pyramids, corners with two equivalent SeNd3Mg tetrahedra, corners with two equivalent SeNd3Mg2 trigonal bipyramids, edges with three SeNd3Mg2 square pyramids, an edgeedge with one SeNd3Mg tetrahedra, and edges with three SeNd3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Nd3+ atoms to form a mixture of distorted corner and edge-sharing SeNd3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Nd3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Nd3+ atoms to form distorted SeNd3Mg2 square pyramids that share a cornercorner with one SeNd3Mg tetrahedra, corners with eight SeNd3Mg2 trigonal bipyramids, edges with four SeNd3Mg2 square pyramids, an edgeedge with one SeNd3Mg tetrahedra, and edges with two SeNd3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Nd3+ atoms to form SeNd3Mg2 square pyramids that share corners with two equivalent SeNd4Mg square pyramids, a cornercorner with one SeNd3Mg tetrahedra, corners with six SeNd3Mg2 trigonal bipyramids, edges with three SeNd3Mg2 square pyramids, an edgeedge with one SeNd3Mg tetrahedra, and edges with three SeNd3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Nd3+ atoms to form distorted SeNd4Mg square pyramids that share corners with two equivalent SeNd3Mg2 square pyramids, corners with two equivalent SeNd3Mg tetrahedra, corners with two equivalent SeNd4Mg trigonal bipyramids, edges with three SeNd3Mg2 square pyramids, an edgeedge with one SeNd3Mg tetrahedra, and edges with five SeNd3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Nd3+ atoms to form distorted SeNd4Mg trigonal bipyramids that share corners with eight SeNd3Mg2 square pyramids, corners with three equivalent SeNd3Mg tetrahedra, edges with two SeNd3Mg2 square pyramids, and edges with four SeNd3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MgSe4 by Materials Project

MgLa2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgLa2Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent LaSe6 octahedra, and corners with six LaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Mg–Se bond distances ranging from 2.56–2.62 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five LaSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent LaSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.82–2.94 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to four Se2- atoms to form LaSe4 tetrahedra that share a cornercorner with one LaSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four LaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of La–Se bond distances ranging from 2.83–2.88 Å. In the second La3+ site, La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four LaSe4 tetrahedra, edges with two equivalent LaSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of La–Se bond distances ranging from 3.04–3.08 Å. In the third La3+ site, La3+ is bonded to four Se2- atoms to form LaSe4 tetrahedra that share a cornercorner with one LaSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four LaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are one shorter (2.82 Å) and three longer (2.86 Å) La–Se bond lengths. In the fourth La3+ site, La3+ is bonded to four Se2- atoms to form LaSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent LaSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four LaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of La–Se bond distances ranging from 2.84–2.87 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mg2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa2Mg2 tetrahedra. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent La3+ atoms to form distorted SeLa2Mg2 tetrahedra that share corners with nine SeLa2Mg2 tetrahedra and edges with three SeLa3Mg tetrahedra. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two La3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two La3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two La3+ atoms. In the seventh Se2- site, Se2- is bonded to one Mg2+ and three La3+ atoms to form distorted SeLa3Mg tetrahedra that share corners with nine SeLa2Mg2 tetrahedra and edges with three SeLa3Mg tetrahedra. In the eighth Se2- site, Se2- is bonded to two equivalent Mg2+ and two La3+ atoms to form distorted SeLa2Mg2 tetrahedra that share corners with nine SeLa2Mg2 tetrahedra and edges with three SeLa3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCuSe4 by Materials Project

MnCuSe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn7+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent MnSe6 octahedra and corners with eight equivalent CuSe6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Mn–Se bond distances ranging from 2.58–2.64 Å. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with four equivalent CuSe6 octahedra and corners with eight equivalent MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Cu–Se bond distances ranging from 2.59–2.63 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn7+, one Cu1+, and one Se2- atom. The Se–Se bond length is 2.43 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mn7+, two equivalent Cu1+, and one Se2- atom. The Se–Se bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Fe3Se4 by Materials Project

Fe3Tl2Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.41 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.44 Å) Fe–Se bond lengths. In the third Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.47–2.49 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.36–3.56 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.39–3.55 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.39–3.48 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Fe2+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗