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DOE OSTI2020

Materials Data on SmMo6(SeS)4 by Materials Project

SmMo6(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Sm–Se bond distances ranging from 2.84–3.11 Å. There are a spread of Sm–S bond distances ranging from 2.91–3.26 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 trigonal bipyramids. There are one shorter (2.53 Å) and one longer (2.73 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.46–2.53 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.72 Å. There are one shorter (2.44 Å) and one longer (2.54 Å) Mo–S bond lengths. In the third Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form MoSe2S3 square pyramids that share corners with three MoSe3S2 square pyramids, a cornercorner with one MoSe2S3 trigonal bipyramid, edges with four MoSe3S2 square pyramids, and an edgeedge with one MoSe2S3 trigonal bipyramid. There are one shorter (2.52 Å) and one longer (2.58 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.46–2.64 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form MoSe3S2 square pyramids that share corners with four MoSe3S2 square pyramids, edges with four MoSe3S2 square pyramids, and an edgeedge with one MoSe2S3 trigonal bipyramid. There are a spread of Mo–Se bond distances ranging from 2.52–2.68 Å. There are one shorter (2.48 Å) and one longer (2.72 Å) Mo–S bond lengths. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form MoSe2S3 square pyramids that share corners with three MoSe2S3 square pyramids, a cornercorner with one MoSe2S3 trigonal bipyramid, edges with four MoSe3S2 square pyramids, and an edgeedge with one MoSe2S3 trigonal bipyramid. There are one shorter (2.53 Å) and one longer (2.69 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.45–2.70 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form MoSe2S3 square pyramids that share corners with three MoSe3S2 square pyramids, a cornercorner with one MoSe2S3 trigonal bipyramid, edges with four MoSe3S2 square pyramids, and an edgeedge with one MoSe2S3 trigonal bipyramid. There are one shorter (2.52 Å) and one longer (2.58 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.49–2.64 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sm3+ and three Mo+2.17+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sm3+ and three Mo+2.17+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5(Bi3Se8)2 by Materials Project

Cr5(Bi3Se8)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent BiSe7 pentagonal bipyramids and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.54 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one BiSe7 pentagonal bipyramid, edges with six CrSe6 octahedra, and an edgeedge with one BiSe7 pentagonal bipyramid. There are a spread of Cr–Se bond distances ranging from 2.50–2.55 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent BiSe7 pentagonal bipyramids and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.50–2.56 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven Se2- atoms to form distorted BiSe7 pentagonal bipyramids that share corners with four CrSe6 octahedra, corners with three equivalent BiSe7 pentagonal bipyramids, an edgeedge with one CrSe6 octahedra, and edges with two equivalent BiSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–62°. There are a spread of Bi–Se bond distances ranging from 2.91–3.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.84–3.52 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.88–3.44 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.91–3.48 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.80+ and one Bi3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr+2.80+ and two Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted corner-sharing SeBi5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr+2.80+ and two Bi3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cr+2.80+ and one Bi3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.80+ and one Bi3+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cr+2.80+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Ni3Se2 by Materials Project

Ni3In2Se2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four In and two equivalent Se atoms. There are two shorter (2.74 Å) and two longer (2.87 Å) Ni–In bond lengths. Both Ni–Se bond lengths are 2.29 Å. There are two inequivalent In sites. In the first In site, In is bonded to six equivalent Ni and six equivalent Se atoms to form InNi6Se6 cuboctahedra that share corners with six equivalent InNi6Se6 cuboctahedra, edges with six equivalent InNi6Se6 cuboctahedra, and faces with six equivalent InNi6Se2 hexagonal bipyramids. All In–Se bond lengths are 3.25 Å. In the second In site, In is bonded to six equivalent Ni and two equivalent Se atoms to form InNi6Se2 hexagonal bipyramids that share corners with six equivalent InNi6Se2 hexagonal bipyramids and faces with six equivalent InNi6Se6 cuboctahedra. Both In–Se bond lengths are 3.14 Å. Se is bonded in a 7-coordinate geometry to three equivalent Ni and four In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pd3Se2 by Materials Project

Bi2Pd3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are a spread of Pd–Bi bond distances ranging from 2.84–3.09 Å. Both Pd–Se bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are two shorter (2.86 Å) and two longer (3.04 Å) Pd–Bi bond lengths. Both Pd–Se bond lengths are 2.48 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are two shorter (2.93 Å) and two longer (2.96 Å) Pd–Bi bond lengths. Both Pd–Se bond lengths are 2.49 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. In the second Bi site, Bi is bonded in a distorted hexagonal planar geometry to six Pd atoms. Se is bonded in a distorted T-shaped geometry to three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Sn3Te3Se10 by Materials Project

Ba7Sn3Te3Se10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three equivalent Te2- and six Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.60–3.75 Å. There are a spread of Ba–Se bond distances ranging from 3.42–3.70 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two Te2- and six Se2- atoms. There are one shorter (3.56 Å) and one longer (3.78 Å) Ba–Te bond lengths. There are a spread of Ba–Se bond distances ranging from 3.37–3.94 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent Te2- and six Se2- atoms. There are one shorter (3.51 Å) and one longer (3.80 Å) Ba–Te bond lengths. There are a spread of Ba–Se bond distances ranging from 3.35–3.49 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two Te2- and five Se2- atoms. There are one shorter (3.45 Å) and one longer (3.95 Å) Ba–Te bond lengths. There are a spread of Ba–Se bond distances ranging from 3.25–3.67 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to one Te2- and three Se2- atoms. The Sn–Te bond length is 2.79 Å. There are two shorter (2.56 Å) and one longer (2.57 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.52–2.58 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Ba2+ and one Se2- atom. The Te–Se bond length is 3.63 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ba2+, one Sn4+, and one Te2- atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAl2(SeCl4)2 by Materials Project

NbAl2(SeCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NbAl2(SeCl4)2 clusters. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four Cl1- atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Nb–Se bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.65–2.68 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.10–2.25 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.11–2.24 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr7Se10 by Materials Project

Cr7Se10 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Cr7Se10 sheets oriented in the (1, 0, 0) direction. there are seven inequivalent Cr+2.86+ sites. In the first Cr+2.86+ site, Cr+2.86+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–Se bond distances ranging from 2.48–2.66 Å. In the second Cr+2.86+ site, Cr+2.86+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–Se bond distances ranging from 2.51–2.64 Å. In the third Cr+2.86+ site, Cr+2.86+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.50–2.65 Å. In the fourth Cr+2.86+ site, Cr+2.86+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.50–2.66 Å. In the fifth Cr+2.86+ site, Cr+2.86+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.46–2.70 Å. In the sixth Cr+2.86+ site, Cr+2.86+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–Se bond distances ranging from 2.55–2.63 Å. In the seventh Cr+2.86+ site, Cr+2.86+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.58–2.61 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+2.86+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+2.86+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+2.86+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+2.86+ atoms. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+2.86+ atoms. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+2.86+ atoms. In the seventh Se2- site, Se2- is bonded to five Cr+2.86+ atoms to form a mixture of distorted corner and edge-sharing SeCr5 square pyramids. In the eighth Se2- site, Se2- is bonded to five Cr+2.86+ atoms to form a mixture of distorted corner and edge-sharing SeCr5 trigonal bipyramids. In the ninth Se2- site, Se2- is bonded to five Cr+2.86+ atoms to form a mixture of distorted corner and edge-sharing SeCr5 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded to five Cr+2.86+ atoms to form a mixture of distorted corner and edge-sharing SeCr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Pd17Se4 by Materials Project

Pd17In4Se4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to one Pd, three equivalent In, and one Se atom. The Pd–Pd bond length is 2.92 Å. There are two shorter (2.85 Å) and one longer (2.96 Å) Pd–In bond lengths. The Pd–Se bond length is 2.46 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pd, two equivalent In, and two equivalent Se atoms. Both Pd–Pd bond lengths are 2.85 Å. Both Pd–In bond lengths are 2.85 Å. Both Pd–Se bond lengths are 2.56 Å. In the third Pd site, Pd is bonded in a 5-coordinate geometry to one Pd, two equivalent In, and three equivalent Se atoms. The Pd–Pd bond length is 2.92 Å. Both Pd–In bond lengths are 2.90 Å. There are one shorter (2.61 Å) and two longer (2.78 Å) Pd–Se bond lengths. In the fourth Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share a cornercorner with one InPd12 cuboctahedra, corners with two equivalent PdIn4Pd8 cuboctahedra, edges with four equivalent PdIn4Pd8 cuboctahedra, edges with four equivalent InPd12 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with seven PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. There are two shorter (2.86 Å) and two longer (2.89 Å) Pd–In bond lengths. In the fifth Pd site, Pd is bonded to eight equivalent Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share edges with eight equivalent InPd12 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with ten PdIn4Pd8 cuboctahedra. All Pd–In bond lengths are 2.90 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share a cornercorner with one PdIn4Pd8 cuboctahedra, corners with five equivalent InPd12 cuboctahedra, edges with two equivalent InPd12 cuboctahedra, edges with six PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with five PdIn4Pd8 cuboctahedra. Se is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnSn2Se7 by Materials Project

Li4MnSn2Se7 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.54–2.63 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share a cornercorner with one MnSe4 tetrahedra, corners with five SnSe4 tetrahedra, and corners with six LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.52–2.70 Å. In the third Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share a cornercorner with one MnSe4 tetrahedra, corners with five SnSe4 tetrahedra, and corners with six LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.52–2.70 Å. In the fourth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.56–2.62 Å. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight LiSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.53–2.56 Å. There are two 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 SnSe4 tetrahedra, corners with two equivalent MnSe4 tetrahedra, and corners with nine LiSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.52–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra, corners with two equivalent MnSe4 tetrahedra, and corners with nine LiSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.52–2.64 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SeLi2MnSn tetrahedra. In the second Se2- site, Se2- is bonded to three Li1+ and one Sn4+ atom to form corner-sharing SeLi3Sn tetrahedra. In the third Se2- site, Se2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SeLi2MnSn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SeLi2MnSn tetrahedra. In the fifth Se2- site, Se2- is bonded to three Li1+ and one Sn4+ atom to form corner-sharing SeLi3Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two Li1+ and two Sn4+ atoms to form corner-sharing SeLi2Sn2 tetrahedra. In the seventh Se2- site, Se2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SeLi2MnSn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlMo6(SeS)4 by Materials Project

Mo6Tl(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.68 Å. There are one shorter (2.38 Å) and one longer (2.47 Å) Mo–S bond lengths. In the second Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.74 Å. There are one shorter (2.42 Å) and one longer (2.50 Å) Mo–S bond lengths. In the third Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.59 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.40–2.48 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.60 Å) and one longer (2.64 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.38–2.64 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.61–2.74 Å. There are one shorter (2.43 Å) and one longer (2.51 Å) Mo–S bond lengths. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are two shorter (2.60 Å) and one longer (2.64 Å) Mo–Se bond lengths. There are one shorter (2.40 Å) and one longer (2.62 Å) Mo–S bond lengths. Tl1+ is bonded in a body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Tl–Se bond distances ranging from 3.25–3.39 Å. There are a spread of Tl–S bond distances ranging from 2.97–3.39 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12ZnSe16 by Materials Project

Nb12ZnSe16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.81 Å. In the third Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.62–2.81 Å. In the fourth Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.81 Å. In the fifth Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. In the sixth Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.83 Å. Zn2+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. There are a spread of Zn–Se bond distances ranging from 3.30–3.32 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one Zn2+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one Zn2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms. In the seventh Se2- site, Se2- is bonded to six Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the eighth Se2- site, Se2- is bonded to six Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgMo6(SeS)4 by Materials Project

Mo6Hg(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.53 Å) and one longer (2.63 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.48 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.51–2.63 Å. There are one shorter (2.43 Å) and one longer (2.47 Å) Mo–S bond lengths. In the third Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.51 Å) and one longer (2.55 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.52 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form MoSe3S2 square pyramids that share corners with four MoSe3S2 square pyramids and edges with five MoSe2S3 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.50–2.65 Å. There are one shorter (2.43 Å) and one longer (2.58 Å) Mo–S bond lengths. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.52 Å) and one longer (2.65 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.43–2.58 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.51 Å) and one longer (2.56 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.46–2.51 Å. Hg2+ is bonded in a distorted body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Hg–Se bond distances ranging from 2.55–3.23 Å. There are a spread of Hg–S bond distances ranging from 3.32–3.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Hg2+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Hg2+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5(SeS)2 by Materials Project

Nb5(SeS)2 is Titanium telluride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted square co-planar geometry to two equivalent Se and two equivalent S atoms. Both Nb–Se bond lengths are 2.88 Å. Both Nb–S bond lengths are 2.73 Å. In the second Nb site, Nb is bonded to two equivalent Se and three equivalent S atoms to form distorted NbSe2S3 square pyramids that share corners with eight equivalent NbSe3S2 square pyramids and edges with six NbSe2S3 square pyramids. Both Nb–Se bond lengths are 2.66 Å. There are one shorter (2.50 Å) and two longer (2.59 Å) Nb–S bond lengths. In the third Nb site, Nb is bonded to three equivalent Se and two equivalent S atoms to form a mixture of distorted edge and corner-sharing NbSe3S2 square pyramids. There are one shorter (2.63 Å) and two longer (2.72 Å) Nb–Se bond lengths. Both Nb–S bond lengths are 2.54 Å. Se is bonded in a 6-coordinate geometry to six Nb atoms. S is bonded in a 6-coordinate geometry to six Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Se by Materials Project

Mg5Se crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to five Mg and two equivalent Se atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.28 Å. Both Mg–Se bond lengths are 2.76 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.44 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.44 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to five Mg and two equivalent Se atoms. Both Mg–Se bond lengths are 2.69 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to three Mg and two equivalent Se atoms. Both Mg–Se bond lengths are 2.80 Å. Se is bonded in a 6-coordinate geometry to six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InMo6(SeS)4 by Materials Project

Mo6In(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are two shorter (2.59 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are one shorter (2.40 Å) and one longer (2.48 Å) Mo–S bond lengths. In the second Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.73 Å. There are one shorter (2.41 Å) and one longer (2.46 Å) Mo–S bond lengths. In the third Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.59 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.60 Å) and one longer (2.67 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.41–2.64 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.74 Å. There are one shorter (2.42 Å) and one longer (2.49 Å) Mo–S bond lengths. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.65 Å. There are one shorter (2.39 Å) and one longer (2.63 Å) Mo–S bond lengths. In3+ is bonded in a distorted body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of In–Se bond distances ranging from 3.12–3.21 Å. There are a spread of In–S bond distances ranging from 2.85–3.32 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.17+ and one In3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.17+ and one In3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiSe2O by Materials Project

Li2O2(TiSe2)2 is Hydrophilite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three Li2O2 sheets oriented in the (0, 0, 1) direction and three TiSe2 sheets oriented in the (0, 0, 1) direction. In each Li2O2 sheet, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.01 Å. O2- is bonded in a trigonal planar geometry to three equivalent Li1+ atoms. In each TiSe2 sheet, Ti4+ is bonded to six Se+1.50- atoms to form edge-sharing TiSe6 octahedra. There are three shorter (2.54 Å) and three longer (2.56 Å) Ti–Se bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.70–2.73 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. In the fifth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Ce–Se bond lengths. In the seventh Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Ce–Se bond lengths. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the eleventh Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs10P4PdSe16 by Materials Project

Cs10PdP4Se16 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first 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 3.69–4.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Cs–Se bond lengths are 3.69 Å. In the third Cs1+ site, Cs1+ is bonded to eight Se2- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with six CsSe8 hexagonal bipyramids, edges with two equivalent CsSe8 hexagonal bipyramids, edges with four PSe4 tetrahedra, and faces with two equivalent CsSe8 hexagonal bipyramids. There are a spread of Cs–Se bond distances ranging from 3.72–4.07 Å. In the fourth Cs1+ site, Cs1+ is bonded to eight Se2- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with four equivalent CsSe8 hexagonal bipyramids, corners with four PSe4 tetrahedra, edges with four equivalent CsSe8 hexagonal bipyramids, edges with two equivalent PSe4 tetrahedra, and faces with five CsSe8 hexagonal bipyramids. There are a spread of Cs–Se bond distances ranging from 3.72–4.17 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two equivalent CsSe8 hexagonal bipyramids and edges with six CsSe8 hexagonal bipyramids. There are two shorter (2.18 Å) and two longer (2.28 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two equivalent CsSe8 hexagonal bipyramids and edges with four equivalent CsSe8 hexagonal bipyramids. There are two shorter (2.22 Å) and two longer (2.25 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the second Se2- site, Se2- is bonded to five Cs1+ and one P5+ atom to form a mixture of distorted corner, edge, and face-sharing SeCs5P octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+, one Pd2+, and one P5+ atom.

36 MATERIALS SCIENCE↗