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DOE OSTI2020

Materials Data on Ni3Se3O10 by Materials Project

Ni3Se3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ni–O bond distances ranging from 2.03–2.20 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Ni–O bond distances ranging from 1.91–2.17 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ni–O bond distances ranging from 2.02–2.17 Å. In the fourth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.07 Å) and four longer (2.11 Å) Ni–O bond lengths. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.79 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ni+3.33+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ni+3.33+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded to three Ni+3.33+ and one Se+3.33+ atom to form distorted edge-sharing ONi3Se trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(SeO4)3 by Materials Project

Nd(SeO4)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.48 Å) and six longer (2.51 Å) Nd–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. The O–Se bond length is 1.67 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Se atom. The O–Se bond length is 1.68 Å. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a single-bond geometry to one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. The O–Se bond length is 1.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbB2Se3O10 by Materials Project

RbB2Se3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.38 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.53 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.79 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.72 Å) and two longer (1.78 Å) Se–O bond length. In the third Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.77 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Rb and one Se atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Rb, one B, and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one B and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8La(PSe4)4 by Materials Project

K8La(PSe4)4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.94- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.63 Å. In the second K1+ site, K1+ is bonded to eight Se+1.94- atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent KSe8 hexagonal bipyramids, an edgeedge with one LaSe8 hexagonal bipyramid, and edges with four equivalent PSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.45–3.94 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.94- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.72 Å. La3+ is bonded to eight Se+1.94- atoms to form distorted LaSe8 hexagonal bipyramids that share edges with two equivalent KSe8 hexagonal bipyramids and edges with four equivalent PSe4 tetrahedra. All La–Se bond lengths are 3.17 Å. P5+ is bonded to four Se+1.94- atoms to form PSe4 tetrahedra that share an edgeedge with one LaSe8 hexagonal bipyramid and edges with two equivalent KSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.22–2.25 Å. There are four inequivalent Se+1.94- sites. In the first Se+1.94- site, Se+1.94- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the second Se+1.94- site, Se+1.94- is bonded in a 6-coordinate geometry to five K1+ and one P5+ atom. In the third Se+1.94- site, Se+1.94- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the fourth Se+1.94- site, Se+1.94- is bonded in a 1-coordinate geometry to three equivalent K1+, one La3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6H2Pb4Se3O26 by Materials Project

V6Pb4H2Se3O26 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.12 Å. In the third V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.03 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–1.98 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.07 Å. There are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.97 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.89 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.96 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.84 Å. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.78 Å) Se–O bond length. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb+2.50+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb+2.50+, one H1+, and one Se+3.33+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Se+3.33+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to one Pb+2.50+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeBi(SeO3)3 by Materials Project

FeBi(SeO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.77 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi5+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Bi5+, and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi5+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Bi5+, and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi5+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6Se3(BrO7)2 by Materials Project

Bi6(SeO3)3O5Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one Bi6Se3O14 framework. In the Bi6Se3O14 framework, there are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.09 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.84 Å. In the third Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.12 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.08 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.47 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.95 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the third Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one Se atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Bi3+ and one Se atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one Se atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one Se atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCuSe4 by Materials Project

CsCuSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se+0.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.19 Å. Cu1+ is bonded to four Se+0.50- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.47 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Se+0.50- atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Se–Se bond lengths. In the second Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one Se+0.50- atom. In the third Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one Se+0.50- atom. In the fourth Se+0.50- site, Se+0.50- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd(Se3Cl)2 by Materials Project

Pd(Se3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Pd(Se3Cl)2 sheet oriented in the (-1, 0, 2) direction. Pd2+ is bonded in a square co-planar geometry to two equivalent Se and two equivalent Cl1- atoms. Both Pd–Se bond lengths are 2.44 Å. Both Pd–Cl bond lengths are 2.33 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a square co-planar geometry to two Se and two equivalent Cl1- atoms. There are one shorter (2.35 Å) and one longer (2.43 Å) Se–Se bond lengths. There are one shorter (3.07 Å) and one longer (3.48 Å) Se–Cl bond lengths. In the second Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.42 Å. In the third Se site, Se is bonded in a 1-coordinate geometry to one Pd2+ and two Se atoms. Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and two equivalent Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(SbSe2)2 by Materials Project

Cs(SbSe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.75- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.06 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se+1.75- atoms to form distorted edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.59–3.34 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se+1.75- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.11 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Sb3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sb3+, and one Se+1.75- atom. The Se–Se bond length is 2.41 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(La2Se3)4 by Materials Project

Ca(La2Se3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.01–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.02–3.28 Å. There are sixteen inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the second La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the third La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.25 Å. In the fourth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the fifth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.26 Å. In the sixth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.25 Å. In the seventh La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two CaSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.28 Å. In the eighth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.29 Å. In the ninth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.25 Å. In the tenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.28 Å. In the eleventh La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.29 Å. In the twelfth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.27 Å. In the thirteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the fourteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two CaSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the fifteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.26 Å. In the sixteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the second Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the fifth Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the tenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the eleventh Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the thirteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the fourteenth Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the fifteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the sixteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeLa6 octa

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd12Si5Se28 by Materials Project

Nd12Si5Se28 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.93–3.24 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.86–3.26 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.93–3.20 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.95–3.48 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.88–3.51 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.94–3.44 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.89–3.54 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.95–3.17 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Si–Se bond lengths are 2.30 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.24 Å) and three longer (2.33 Å) Si–Se bond lengths. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.24 Å) and three longer (2.32 Å) Si–Se bond lengths. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Si–Se bond lengths are 2.30 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.25 Å) and three longer (2.31 Å) Si–Se bond lengths. In the seventh Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.23 Å) and three longer (2.32 Å) Si–Se bond lengths. In the eighth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. In the ninth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.49 Å) and three longer (2.61 Å) Si–Se bond lengths. In the tenth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.45 Å) and three longer (2.71 Å) Si–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Nd3+ and one Si4+ atom to form a mixture of corner and edge-sharing SeNd3Si trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded to four Nd3+ atoms to form distorted SeNd4 trigonal pyramids that share corners with two SeNd3Si tetrahedra and corners with two equivalent SeNd4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the ninth Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the tenth Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the eleventh Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the twelfth Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fourteenth Se2- site, Se2- is bonded in a distorted square co-planar geometry to four Nd3+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the twenty-first Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form corner-sharing SeNd3Si tetrahedra. In the twenty-second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the twenty-third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co17Se20 by Materials Project

Co17Se20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eighteen inequivalent Co+2.35+ sites. In the first Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–Se bond distances ranging from 2.37–2.50 Å. In the second Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–Se bond distances ranging from 2.41–2.50 Å. In the third Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.60 Å. In the fourth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.46 Å. In the fifth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.58 Å. In the sixth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Co–Se bond distances ranging from 2.41–2.45 Å. In the seventh Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.34–2.57 Å. In the eighth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–Se bond distances ranging from 2.31–2.63 Å. In the ninth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. In the tenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the eleventh Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the twelfth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Co–Se bond distances ranging from 2.29–2.60 Å. In the thirteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.54 Å. In the fourteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.46 Å. In the fifteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are four shorter (2.42 Å) and two longer (2.44 Å) Co–Se bond lengths. In the sixteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.60 Å. In the seventeenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.48 Å. In the eighteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to four Co+2.35+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the seventeenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Co+2.35+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the twentieth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaHSe3O10 by Materials Project

LaHSe3O8O2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and two LaHSe3O8 sheets oriented in the (0, 0, 1) direction. In each LaHSe3O8 sheet, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.83 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. In the second Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.88 Å. In the third Se+5.33+ site, Se+5.33+ 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se+5.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se+5.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Se+5.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Se+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTeSe3 by Materials Project

CsTeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se+1.67- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.92 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.67- atoms. There are a spread of Te–Se bond distances ranging from 2.66–3.24 Å. There are three inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Te4+, and one Se+1.67- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Te4+, and one Se+1.67- atom. In the third Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Te4+, and one Se+1.67- atom. The Se–Se bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(SbSe2)2 by Materials Project

K(SbSe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se+1.75- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.88 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four Se+1.75- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.21 Å. In the second Sb3+ site, Sb3+ is bonded to five Se+1.75- atoms to form distorted edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.59–3.40 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a 4-coordinate geometry to one K1+ and three Sb3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sb3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and one Se+1.75- atom. The Se–Se bond length is 2.43 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSe3O8 by Materials Project

FeSe3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.83 Å) Se–O bond length. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSe3O8 by Materials Project

MnSe3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.84 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.83 Å) Se–O bond length. In the third Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+4.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗