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DOE OSTI2020

Materials Data on TlV6PSe7 by Materials Project

V6TlPSe7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to two equivalent P3- and four Se2- atoms to form a mixture of corner, edge, and face-sharing VP2Se4 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. Both V–P bond lengths are 2.45 Å. There are a spread of V–Se bond distances ranging from 2.44–2.64 Å. In the second V+2.67+ site, V+2.67+ is bonded to two equivalent P3- and four Se2- atoms to form a mixture of corner, edge, and face-sharing VP2Se4 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. Both V–P bond lengths are 2.45 Å. There are a spread of V–Se bond distances ranging from 2.44–2.65 Å. In the third V+2.67+ site, V+2.67+ is bonded to two equivalent P3- and four Se2- atoms to form a mixture of corner, edge, and face-sharing VP2Se4 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are one shorter (2.44 Å) and one longer (2.45 Å) V–P bond lengths. There are a spread of V–Se bond distances ranging from 2.44–2.64 Å. In the fourth V+2.67+ site, V+2.67+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with eight VP2Se4 octahedra, edges with four VP2Se4 octahedra, and faces with two VSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–Se bond distances ranging from 2.45–2.72 Å. In the fifth V+2.67+ site, V+2.67+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with eight VP2Se4 octahedra, edges with four VP2Se4 octahedra, and faces with two VSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–Se bond distances ranging from 2.45–2.72 Å. In the sixth V+2.67+ site, V+2.67+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with eight VP2Se4 octahedra, edges with four VP2Se4 octahedra, and faces with two VSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–Se bond distances ranging from 2.45–2.73 Å. Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.20–3.23 Å. P3- is bonded to six V+2.67+ atoms to form distorted face-sharing PV6 pentagonal pyramids. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the seventh Se2- site, Se2- is bonded to six V+2.67+ atoms to form distorted face-sharing SeV6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(SeI)2 by Materials Project

Nb(SeI)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb(SeI)2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four equivalent I1- atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are two shorter (3.00 Å) and two longer (3.01 Å) Nb–I bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 2-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. I1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta10SeS3 by Materials Project

Ta10SeS3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ta10SeS3 sheet oriented in the (0, 0, 1) direction. there are ten inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to one Se and four equivalent S atoms. The Ta–Se bond length is 3.21 Å. All Ta–S bond lengths are 2.54 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Ta–Se bond lengths are 2.66 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the fifth Ta site, Ta is bonded in a 1-coordinate geometry to four equivalent Ta and one Se atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–Se bond length is 2.92 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–S bond length is 2.73 Å. In the seventh Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.87 Å. The Ta–S bond length is 2.68 Å. In the eighth Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–S bond length is 2.72 Å. In the ninth Ta site, Ta is bonded in a distorted body-centered cubic geometry to eight Ta atoms. In the tenth Ta site, Ta is bonded in a body-centered cubic geometry to eight Ta atoms. Se is bonded in a 6-coordinate geometry to six Ta atoms. There are three inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to five Ta atoms. In the second S site, S is bonded in a 5-coordinate geometry to five Ta atoms. In the third S site, S is bonded in a 5-coordinate geometry to five Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRe2OsSe4Cl3 by Materials Project

CsRe2OsSe4Cl3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.81–3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted cuboctahedral geometry to six Se2- and six Cl1- atoms. There are a spread of Cs–Se bond distances ranging from 3.97–4.01 Å. There are a spread of Cs–Cl bond distances ranging from 4.20–4.24 Å. There are four inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.65 Å. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the second Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the third Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the fourth Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two Os2-, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.65 Å. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.41 Å. In the second Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.41 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to two Re6+ and one Os2- atom. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two Re6+ and one Os2- atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, two Re6+, and one Os2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Os2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Os2- atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(Mo3Se4)2 by Materials Project

Ni(Mo3Se4)2 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 five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.70 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.53–2.68 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.31–2.48 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Ni2+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs9Fe2Se7 by Materials Project

Cs9Fe2Se7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to five Se2- atoms to form distorted CsSe5 square pyramids that share a cornercorner with one CsSe6 octahedra, corners with six equivalent CsSe5 square pyramids, a cornercorner with one FeSe4 tetrahedra, an edgeedge with one FeSe4 tetrahedra, and a faceface with one CsSe6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Cs–Se bond distances ranging from 3.42–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (3.73 Å) and three longer (3.81 Å) Cs–Se bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.80–3.92 Å. In the fourth Cs1+ site, Cs1+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. All Cs–Se bond lengths are 3.67 Å. In the fifth Cs1+ site, Cs1+ is bonded to six Se2- atoms to form distorted CsSe6 octahedra that share corners with three equivalent CsSe5 square pyramids, corners with three equivalent FeSe4 tetrahedra, and faces with three equivalent CsSe5 square pyramids. There are three shorter (3.72 Å) and three longer (3.98 Å) Cs–Se bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Fe–Se bond lengths are 2.38 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with three equivalent CsSe6 octahedra, corners with three equivalent CsSe5 square pyramids, and edges with three equivalent CsSe5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are three shorter (2.46 Å) and one longer (2.51 Å) Fe–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Fe+2.50+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSnAuSe3 by Materials Project

KAuSnSe3 crystallizes in the tetragonal P4cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.60 Å) and four longer (3.69 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.37 Å) and four longer (3.74 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.36 Å) and four longer (3.75 Å) K–Se bond lengths. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.45 Å) and four longer (3.76 Å) K–Se bond lengths. Au1+ is bonded in a distorted linear geometry to two Se2- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Au–Se bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.65 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.63 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Au1+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2H6Se7O20 by Materials Project

Nd2H6Se7O20 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.64 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.87 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.90 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.85 Å) Se–O bond length. In the fifth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. In the sixth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. In the seventh Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.67 Å) and two longer (1.79 Å) Se–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two Se4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one H1+, and one Se4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one H1+, and one Se4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Se4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgMo6(SeS)4 by Materials Project

Mo6Ag(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 two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.55 Å) and one longer (2.61 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.43–2.48 Å. 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 2.54–2.62 Å. There are one shorter (2.44 Å) and one longer (2.47 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 (2.53 Å) and one longer (2.56 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.43–2.49 Å. In the fourth Mo+2.50+ site, Mo+2.50+ 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 2.52–2.66 Å. There are one shorter (2.43 Å) and one longer (2.55 Å) Mo–S bond lengths. In the fifth 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 (2.54 Å) and one longer (2.65 Å) Mo–Se bond lengths. There are two shorter (2.46 Å) and one longer (2.57 Å) Mo–S bond lengths. In the sixth 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 (2.53 Å) and one longer (2.56 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.46–2.49 Å. Ag1+ is bonded in a distorted body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Ag–Se bond distances ranging from 2.50–3.16 Å. There are a spread of Ag–S bond distances ranging from 3.29–3.37 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 Ag1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Ag1+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Ag1+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Se by Materials Project

Nb3Se is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to eight Nb and four equivalent Se atoms to form distorted NbNb8Se4 cuboctahedra that share corners with four equivalent SeNb12 cuboctahedra, corners with fourteen NbNb8Se4 cuboctahedra, edges with six equivalent SeNb12 cuboctahedra, edges with twelve NbNb8Se4 cuboctahedra, faces with four equivalent SeNb12 cuboctahedra, and faces with sixteen NbNb8Se4 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.78–2.99 Å. There are two shorter (2.88 Å) and two longer (3.01 Å) Nb–Se bond lengths. In the second Nb site, Nb is bonded to eight Nb and four equivalent Se atoms to form distorted NbNb8Se4 cuboctahedra that share corners with four equivalent SeNb12 cuboctahedra, corners with fourteen NbNb8Se4 cuboctahedra, edges with six equivalent SeNb12 cuboctahedra, edges with twelve NbNb8Se4 cuboctahedra, faces with four equivalent SeNb12 cuboctahedra, and faces with sixteen NbNb8Se4 cuboctahedra. Both Nb–Nb bond lengths are 2.94 Å. There are two shorter (2.88 Å) and two longer (3.01 Å) Nb–Se bond lengths. In the third Nb site, Nb is bonded to eight Nb and four equivalent Se atoms to form distorted NbNb8Se4 cuboctahedra that share corners with four equivalent SeNb12 cuboctahedra, corners with fourteen NbNb8Se4 cuboctahedra, edges with six equivalent SeNb12 cuboctahedra, edges with twelve NbNb8Se4 cuboctahedra, faces with four equivalent SeNb12 cuboctahedra, and faces with sixteen NbNb8Se4 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.78–2.99 Å. There are two shorter (2.88 Å) and two longer (3.01 Å) Nb–Se bond lengths. Se is bonded to twelve Nb atoms to form SeNb12 cuboctahedra that share corners with six equivalent SeNb12 cuboctahedra, corners with twelve NbNb8Se4 cuboctahedra, edges with eighteen NbNb8Se4 cuboctahedra, faces with eight equivalent SeNb12 cuboctahedra, and faces with twelve NbNb8Se4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSe2 by Materials Project

ScSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sc3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Sc–Se bond distances ranging from 2.80–2.93 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to five equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SeSc5 trigonal bipyramids. In the second Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Ga3Se7 by Materials Project

Cs5Ga3Se7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.74–3.87 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.52–4.17 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.61–3.69 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.48 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.54 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to six Cs1+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded to six Cs1+ and one Ga3+ atom to form a mixture of distorted face, edge, and corner-sharing SeCs6Ga pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo6Pb(SeS)4 by Materials Project

Mo6Pb(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 edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.54 Å) and one longer (2.76 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.47–2.51 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 edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.75 Å. There are one shorter (2.45 Å) and one longer (2.50 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 edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.50 Å) and one longer (2.59 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.47–2.66 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 2.52–2.67 Å. There are one shorter (2.48 Å) and one longer (2.75 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 edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.52 Å) and one longer (2.67 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.75 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 edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.51 Å) and one longer (2.60 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.50–2.66 Å. Pb2+ is bonded in a body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.17 Å. There are a spread of Pb–S bond distances ranging from 3.14–3.34 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 Pb2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one Pb2+ atom. In the fourth Se2- site, Se2- is bonded in a 10-coordinate geometry to three Mo+2.33+ and one Pb2+ 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 Pb2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4CrSe7 by Materials Project

Yb4CrSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb+2.75+ sites. In the first Yb+2.75+ site, Yb+2.75+ is bonded to seven Se2- atoms to form distorted YbSe7 square pyramids that share corners with four YbSe6 octahedra, corners with four equivalent CrSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, an edgeedge with one CrSe6 octahedra, edges with three equivalent YbSe6 octahedra, and faces with two equivalent YbSe7 square pyramids. The corner-sharing octahedra tilt angles range from 15–93°. There are a spread of Yb–Se bond distances ranging from 2.82–3.55 Å. In the second Yb+2.75+ site, Yb+2.75+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with six YbSe6 octahedra, corners with two equivalent YbSe7 square pyramids, edges with two equivalent CrSe6 octahedra, edges with four YbSe6 octahedra, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Yb–Se bond distances ranging from 2.99–3.07 Å. In the third Yb+2.75+ site, Yb+2.75+ is bonded to six Se2- atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, a cornercorner with one CrSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, corners with two equivalent YbSe7 square pyramids, edges with two equivalent YbSe6 octahedra, an edgeedge with one YbSe7 pentagonal bipyramid, and edges with three equivalent YbSe7 square pyramids. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Yb–Se bond distances ranging from 2.86–3.05 Å. In the fourth Yb+2.75+ site, Yb+2.75+ is bonded to six Se2- atoms to form distorted YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, corners with two equivalent CrSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, corners with two equivalent YbSe7 square pyramids, edges with two equivalent YbSe6 octahedra, edges with three equivalent CrSe6 octahedra, and edges with three equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–64°. There are a spread of Yb–Se bond distances ranging from 2.86–3.24 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three YbSe6 octahedra, corners with four equivalent YbSe7 square pyramids, edges with two equivalent CrSe6 octahedra, edges with three equivalent YbSe6 octahedra, edges with two equivalent YbSe7 pentagonal bipyramids, and an edgeedge with one YbSe7 square pyramid. The corner-sharing octahedra tilt angles range from 19–60°. There are a spread of Cr–Se bond distances ranging from 2.45–2.65 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Yb+2.75+ and one Cr3+ atom to form distorted SeYb4Cr trigonal bipyramids that share corners with two equivalent SeYb3Cr2 square pyramids, corners with four equivalent SeYb4 tetrahedra, corners with two equivalent SeYb5 trigonal bipyramids, edges with three equivalent SeYb3Cr2 square pyramids, an edgeedge with one SeYb4 tetrahedra, and edges with three SeYb4Cr trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Yb+2.75+, two equivalent Cr3+, and one Se2- atom. The Se–Se bond length is 2.46 Å. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Yb+2.75+ and one Se2- atom. In the fourth Se2- site, Se2- is bonded to five Yb+2.75+ atoms to form distorted SeYb5 trigonal bipyramids that share corners with two equivalent SeYb3Cr2 square pyramids, corners with four equivalent SeYb4 tetrahedra, corners with two equivalent SeYb4Cr trigonal bipyramids, an edgeedge with one SeYb4 tetrahedra, and edges with three SeYb4Cr trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Yb+2.75+ and one Cr3+ atom. In the sixth Se2- site, Se2- is bonded to four Yb+2.75+ atoms to form SeYb4 tetrahedra that share corners with two equivalent SeYb4 tetrahedra, corners with eight SeYb4Cr trigonal bipyramids, edges with two equivalent SeYb3Cr2 square pyramids, and edges with two SeYb4Cr trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to three Yb+2.75+ and two equivalent Cr3+ atoms to form distorted SeYb3Cr2 square pyramids that share corners with four SeYb4Cr trigonal bipyramids, edges with two equivalent SeYb3Cr2 square pyramids, edges with two equivalent SeYb4 tetrahedra, and edges with three equivalent SeYb4Cr trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sb2Se7 by Materials Project

Ba3Sb2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.35–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.54 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.58 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.60 Å) and one longer (2.68 Å) Sb–Se bond lengths. In the second Sb4+ site, Sb4+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–2.74 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Sb4+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Ba2+, one Sb4+, and one Se2- atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb4+ atom. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa4Sb square pyramids. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa4Sb square pyramids. In the seventh Se2- site, Se2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa4Sb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeNO4 by Materials Project

(NO)2NO2(SeO2)2SeO4 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two nitrous acid molecules, four nitroxyl molecules, four SeO2 clusters, and two SeO4 clusters. In each SeO2 cluster, Se is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both Se–O bond lengths are 1.64 Å. O is bonded in a single-bond geometry to one Se atom. In each SeO4 cluster, Se is bonded in a tetrahedral geometry to four O atoms. All Se–O bond lengths are 1.69 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnIr2Se5 by Materials Project

Ir2SnSe5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Ir2SnSe5 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six Se2- atoms to form IrSe6 octahedra that share corners with six IrSe5 square pyramids, a cornercorner with one SeIr3Se tetrahedra, and edges with two equivalent IrSe6 octahedra. There are a spread of Ir–Se bond distances ranging from 2.47–2.55 Å. In the second Ir3+ site, Ir3+ is bonded to five Se2- atoms to form IrSe5 square pyramids that share corners with six equivalent IrSe6 octahedra and edges with two equivalent IrSe5 square pyramids. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Ir–Se bond distances ranging from 2.47–2.56 Å. In the third Ir3+ site, Ir3+ is bonded to five Se2- atoms to form IrSe5 square pyramids that share corners with six equivalent IrSe6 octahedra, a cornercorner with one SeIr3Se tetrahedra, and edges with two equivalent IrSe5 square pyramids. The corner-sharing octahedra tilt angles range from 58–65°. There are three shorter (2.47 Å) and two longer (2.56 Å) Ir–Se bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.56 Å) and one longer (2.71 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.56 Å) and one longer (2.70 Å) Sn–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ir3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ir3+ atoms. In the third Se2- site, Se2- is bonded to three Ir3+ and one Se2- atom to form distorted SeIr3Se tetrahedra that share corners with two equivalent IrSe6 octahedra and a cornercorner with one IrSe5 square pyramid. The corner-sharing octahedral tilt angles are 74°. The Se–Se bond length is 2.54 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ir3+ and one Se2- atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ir3+ and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ir3+ and one Sn4+ atom. In the seventh Se2- site, Se2- is bonded in an L-shaped geometry to two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMo6(Se3S)2 by Materials Project

LiMo6(Se3S)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to six Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.50–3.24 Å. There are six inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.64 Å. The Mo–S bond length is 2.47 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.68 Å. The Mo–S bond length is 2.47 Å. In the third Mo+2.50+ site, Mo+2.50+ 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 2.55–2.63 Å. There are one shorter (2.46 Å) and one longer (2.47 Å) Mo–S bond lengths. In the fourth Mo+2.50+ site, Mo+2.50+ 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 2.55–2.67 Å. There are one shorter (2.45 Å) and one longer (2.58 Å) Mo–S bond lengths. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.68 Å. The Mo–S bond length is 2.45 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.63 Å. The Mo–S bond length is 2.57 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗