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DOE OSTI2020

Materials Data on Ba4Ge2Pb(Se4Br)2 by Materials Project

Ba4Ge2PbSe8Br2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six Se2- and two equivalent Br1- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.60 Å. There are one shorter (3.45 Å) and one longer (3.54 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six Se2- and two equivalent Br1- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.68 Å. There are one shorter (3.42 Å) and one longer (3.54 Å) Ba–Br bond lengths. Pb2+ is bonded to five Se2- and one Br1- atom to form distorted PbSe5Br octahedra that share corners with three equivalent GeSe4 tetrahedra and an edgeedge with one GeSe4 tetrahedra. There are a spread of Pb–Se bond distances ranging from 2.91–3.17 Å. The Pb–Br bond length is 3.08 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share an edgeedge with one PbSe5Br octahedra. There are two shorter (2.38 Å) and two longer (2.39 Å) Ge–Se bond lengths. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent PbSe5Br octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ge–Se bond distances ranging from 2.34–2.47 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Pb2+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Pb2+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Pb2+, and one Ge4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Pb2+ atom. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag(AsSe2)3 by Materials Project

Ag(AsSe2)2As(Se)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two arsenic molecules; four selenium molecules; and one Ag(AsSe2)2 sheet oriented in the (0, 0, 1) direction. In the Ag(AsSe2)2 sheet, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.68 Å. As+3.67+ is bonded in a linear geometry to two equivalent Se2- atoms. Both As–Se bond lengths are 2.39 Å. Se2- is bonded in a distorted linear geometry to one Ag1+, one As+3.67+, and one Se2- atom. The Se–Se bond length is 2.60 Å.

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Materials Data on Bi4(TeSe)3 by Materials Project

Bi4(TeSe)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to one Te2- and five Se2- atoms to form BiTeSe5 octahedra that share corners with three equivalent BiTe3Se3 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Bi–Te bond length is 3.10 Å. There are a spread of Bi–Se bond distances ranging from 2.91–3.12 Å. In the second Bi3+ site, Bi3+ is bonded to two equivalent Te2- and four Se2- atoms to form BiTe2Se4 octahedra that share corners with three equivalent BiTe3Se3 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. Both Bi–Te bond lengths are 3.07 Å. There are a spread of Bi–Se bond distances ranging from 2.88–3.14 Å. In the third Bi3+ site, Bi3+ is bonded to three Te2- and three Se2- atoms to form BiTe3Se3 octahedra that share corners with three equivalent BiTe2Se4 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.07 Å. There are two shorter (3.11 Å) and one longer (3.12 Å) Bi–Se bond lengths. In the fourth Bi3+ site, Bi3+ is bonded to three Te2- and three Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.06 Å) and one longer (3.07 Å) Bi–Te bond lengths. There are one shorter (3.13 Å) and two longer (3.15 Å) Bi–Se bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Bi3+ and one Se2- atom. The Te–Se bond length is 4.08 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Bi3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the second Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and one Te2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb(MoSe)3 by Materials Project

Rb(MoSe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine equivalent Se atoms. There are three shorter (3.61 Å) and six longer (3.65 Å) Rb–Se bond lengths. Mo is bonded in a distorted see-saw-like geometry to four equivalent Se atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. Se is bonded in a 7-coordinate geometry to three equivalent Rb and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MnCdCu4(SnSe4)2 by Materials Project

MnCu4Cd(SnSe4)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Mn–Se bond lengths are 2.55 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three equivalent MnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.46 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one MnSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.45 Å. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cd–Se bond lengths are 2.68 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu1+, one Cd2+, and one Sn4+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Mn2+, two Cu1+, and one Sn4+ atom to form corner-sharing SeMnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to one Mn2+, two equivalent Cu1+, and one Sn4+ atom to form corner-sharing SeMnCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent Cu1+, one Cd2+, and one Sn4+ atom to form corner-sharing SeCdCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Na(SeO3)2 by Materials Project

Na(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Si2PbSe8 by Materials Project

La2PbSi2Se8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.32 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.34 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.67 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.29 Å) and one longer (2.31 Å) Si–Se bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.29 Å) and one longer (2.30 Å) Si–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two La3+, one Pb2+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two La3+, one Pb2+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two La3+, one Pb2+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one La3+, two equivalent Pb2+, and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two La3+, one Pb2+, and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent La3+, one Pb2+, and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Pb2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.00–3.25 Å. In the second Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.96–3.13 Å. In the third Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.87–3.41 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ and two equivalent Se2- atoms. There are one shorter (2.76 Å) and one longer (2.78 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 tetrahedra. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ and two equivalent Se2- atoms. In the fifth Se2- site, Se2- is bonded to four Ce4+ atoms to form distorted corner-sharing SeCe4 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ce4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nb8PtSe20 by Materials Project

Nb8PtSe20 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb8PtSe20 sheet oriented in the (2, 0, 1) direction. there are four inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.61–2.64 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two equivalent NbSe7 pentagonal bipyramids and edges with four NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.61–2.64 Å. In the third Nb+4.75+ site, Nb+4.75+ is bonded to seven Se2- atoms to form distorted NbSe7 pentagonal bipyramids that share edges with two equivalent NbSe6 pentagonal pyramids and faces with two equivalent NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.63–2.86 Å. In the fourth Nb+4.75+ site, Nb+4.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nb–Se bond distances ranging from 2.67–2.83 Å. Pt2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pt–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.75+ and one Pt2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+4.75+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.75+ and one Pt2+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+4.75+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms.

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Materials Data on Cd4Ge(SeS)3 by Materials Project

Cd4Ge(SeS)3 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three Se2- and one S2- atom to form CdSe3S tetrahedra that share corners with two equivalent GeSeS3 tetrahedra, corners with six CdSe3S tetrahedra, and corners with two equivalent CdSe2S2 trigonal pyramids. There are a spread of Cd–Se bond distances ranging from 2.67–2.71 Å. The Cd–S bond length is 2.66 Å. In the second Cd2+ site, Cd2+ is bonded to three Se2- and one S2- atom to form CdSe3S tetrahedra that share corners with two equivalent GeSeS3 tetrahedra, corners with five CdSe3S tetrahedra, and corners with three equivalent CdSe2S2 trigonal pyramids. There are two shorter (2.68 Å) and one longer (2.75 Å) Cd–Se bond lengths. The Cd–S bond length is 2.60 Å. In the third Cd2+ site, Cd2+ is bonded to two Se2- and two S2- atoms to form distorted CdSe2S2 trigonal pyramids that share corners with two equivalent GeSeS3 tetrahedra and corners with eight CdSe3S tetrahedra. There are one shorter (2.69 Å) and one longer (2.72 Å) Cd–Se bond lengths. There are one shorter (2.59 Å) and one longer (2.74 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to two Se2- and two S2- atoms to form CdSe2S2 tetrahedra that share corners with two equivalent GeSeS3 tetrahedra, corners with five CdSe3S tetrahedra, and corners with three equivalent CdSe2S2 trigonal pyramids. There are one shorter (2.69 Å) and one longer (2.73 Å) Cd–Se bond lengths. There are one shorter (2.60 Å) and one longer (2.61 Å) Cd–S bond lengths. Ge4+ is bonded to one Se2- and three S2- atoms to form GeSeS3 tetrahedra that share corners with six CdSe3S tetrahedra and corners with two equivalent CdSe2S2 trigonal pyramids. The Ge–Se bond length is 2.37 Å. There are two shorter (2.23 Å) and one longer (2.25 Å) Ge–S bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the second Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom.

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Materials Data on Hf9W4Se by Materials Project

Hf9W4Se crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four W and one Se atom. There are a spread of Hf–W bond distances ranging from 2.87–3.09 Å. The Hf–Se bond length is 2.75 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent W and one Se atom. Both Hf–W bond lengths are 2.94 Å. The Hf–Se bond length is 3.17 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. There are two shorter (2.73 Å) and two longer (2.89 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. Se is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MnZn(GaSe2)4 by Materials Project

MnZn(GaSe2)4 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Mn–Se bond lengths are 2.52 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with four GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the third Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ni3Se by Materials Project

Ni3Se is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Se atoms to form distorted NiNi8Se4 cuboctahedra that share corners with four equivalent SeNi12 cuboctahedra, corners with fourteen NiNi8Se4 cuboctahedra, edges with six equivalent SeNi12 cuboctahedra, edges with twelve equivalent NiNi8Se4 cuboctahedra, faces with four equivalent SeNi12 cuboctahedra, and faces with sixteen NiNi8Se4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.62 Å. All Ni–Se bond lengths are 2.58 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Se atoms to form distorted NiNi8Se4 cuboctahedra that share corners with four equivalent SeNi12 cuboctahedra, corners with fourteen NiNi8Se4 cuboctahedra, edges with six equivalent SeNi12 cuboctahedra, edges with twelve NiNi8Se4 cuboctahedra, faces with four equivalent SeNi12 cuboctahedra, and faces with sixteen NiNi8Se4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.62 Å. All Ni–Se bond lengths are 2.58 Å. Se is bonded to twelve Ni atoms to form SeNi12 cuboctahedra that share corners with six equivalent SeNi12 cuboctahedra, corners with twelve NiNi8Se4 cuboctahedra, edges with eighteen NiNi8Se4 cuboctahedra, faces with eight equivalent SeNi12 cuboctahedra, and faces with twelve NiNi8Se4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Cu(ReSe4)2 by Materials Project

TaReCuSe4TaSe2ReSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReCuSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaReCuSe4 sheet, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent CuSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one CuSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.60 Å) and three longer (2.63 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent CuSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one CuSe6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.51 Å) and three longer (2.66 Å) Re–Se bond lengths. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent CuSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.55 Å) and three longer (2.67 Å) Cu–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ta+4.50+ and three equivalent Cu1+ atoms to form distorted SeTa3Cu3 pentagonal pyramids that share corners with three equivalent SeCu3Re3 pentagonal pyramids and edges with nine SeTa3Cu3 pentagonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Re3+ and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeCu3Re3 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms. In the TaSe2 sheet, Ta+4.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms.

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Materials Data on K(FeSe)2 by Materials Project

KFe2Se2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent Se atoms. All K–Se bond lengths are 3.40 Å. Fe is bonded to four equivalent Se atoms to form a mixture of distorted edge and corner-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.49 Å. Se is bonded in a 8-coordinate geometry to four equivalent K and four equivalent Fe atoms.

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DOE OSTI2020

Materials Data on Cr8CoCu3Se16 by Materials Project

Cr8CoCu3Se16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one CoSe4 tetrahedra, corners with five CuSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.56 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CoSe4 tetrahedra, corners with four CuSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.56 Å. Co2+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–Se bond lengths are 2.37 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–Se bond lengths are 2.40 Å. In the second Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–Se bond lengths are 2.40 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded to three Cr3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SeCr3Cu trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Mn(ReSe4)2 by Materials Project

TaReMnSe4TaSe2ReSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReMnSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaReMnSe4 sheet, Ta4+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent MnSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one MnSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.61 Å) and three longer (2.64 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent MnSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one MnSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.51 Å) and three longer (2.65 Å) Re–Se bond lengths. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent MnSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.56 Å) and three longer (2.64 Å) Mn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ta4+ and three equivalent Mn2+ atoms to form distorted edge-sharing SeTa3Mn3 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Mn2+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the TaSe2 sheet, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3As2Se by Materials Project

U3As2Se is Heusler-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a body-centered cubic geometry to six equivalent As and two equivalent Se atoms. All U–As bond lengths are 3.05 Å. Both U–Se bond lengths are 3.06 Å. In the second U site, U is bonded in a body-centered cubic geometry to five equivalent As and three equivalent Se atoms. There are a spread of U–As bond distances ranging from 3.03–3.06 Å. All U–Se bond lengths are 3.05 Å. As is bonded in a body-centered cubic geometry to eight U atoms. Se is bonded in a body-centered cubic geometry to eight U atoms.

36 MATERIALS SCIENCE↗