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DOE OSTI2020

Materials Data on U2Cu5Pb2(SeO5)6 by Materials Project

U2Cu5Pb2(SeO5)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.59 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.18 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Cu–O bond distances ranging from 1.86–2.11 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Cu–O bond distances ranging from 1.81–2.55 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.05 Å. There are three inequivalent Se+5.67+ sites. In the first Se+5.67+ site, Se+5.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. In the second Se+5.67+ site, Se+5.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. In the third Se+5.67+ site, Se+5.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Pb2+, and one Se+5.67+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Pb2+, and one Se+5.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se+5.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se+5.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se+5.67+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+, one Pb2+, and one Se+5.67+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+, one Pb2+, and one Se+5.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+, one Pb2+, and one Se+5.67+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one Se+5.67+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu2+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to two equivalent Cu2+ and one Pb2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2(SeO4)3 by Materials Project

Mn2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.90 Å) and two longer (1.94 Å) Mn–O bond length. In the second Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–1.96 Å. In the third Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.97 Å. 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 is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the second 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 1.72–1.78 Å. In the third 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 1.73–1.76 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4Cd(SeO6)3 by Materials Project

V4Cd(SeO6)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first 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 1.62–2.07 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share an edgeedge with one CdO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.61–2.02 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.39 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.45 Å. Cd2+ is bonded to seven O2- atoms to form distorted CdO7 pentagonal bipyramids that share an edgeedge with one CdO7 pentagonal bipyramid and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.33–2.51 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 one shorter (1.73 Å) and two longer (1.75 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 is one shorter (1.70 Å) and two longer (1.76 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 is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cd2+, and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cd2+, and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three V5+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(SeO3)3 by Materials Project

Fe(SeO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. There are three inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Se–O bond distances ranging from 1.63–1.79 Å. In the second Se+5.33+ site, Se+5.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.93 Å) Se–O bond length. In the third 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 1.67–1.73 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+5.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPb2Se3O10 by Materials Project

VPb2Se3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.11 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.89 Å. In the second Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.89 Å. 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 1.72–1.75 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 1.71–1.77 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 one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+, one Pb3+, and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Pb3+, and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb3+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V4+ and one Pb3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb3+, and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb3+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb3+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Ni3H4(Se3O10)2 by Materials Project

Fe2Ni3H4(Se3O10)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe2Ni3H4(Se3O10)2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NiO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. There are two inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ni–O bond distances ranging from 2.05–2.17 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are two shorter (2.03 Å) and four longer (2.14 Å) Ni–O bond lengths. 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 0.99 Å. In the second H1+ site, 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+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 1.72–1.77 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 1.69–1.77 Å. In the third 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 1.70–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Ni+3.33+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni+3.33+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, 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 one Fe3+, one Ni+3.33+, and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni17(GeSe)4 by Materials Project

Ni17(GeSe)4 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ni17(GeSe)4 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with eight GeNi12 cuboctahedra, faces with four GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.55 Å. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with eight GeNi12 cuboctahedra, faces with four GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.55 Å) Ni–Ni bond lengths. There are two shorter (2.54 Å) and two longer (2.55 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with eight GeNi12 cuboctahedra, faces with four GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Ni bond lengths. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to eight Ni, two equivalent Ge, and two equivalent Se atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.64 Å. Both Ni–Ge bond lengths are 2.48 Å. Both Ni–Se bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–Ge bond lengths are 2.50 Å. Both Ni–Se bond lengths are 2.33 Å. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–Ge bond lengths are 2.51 Å. Both Ni–Se bond lengths are 2.32 Å. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.53 Å. Both Ni–Ge bond lengths are 2.52 Å. Both Ni–Se bond lengths are 2.33 Å. In the eighth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with four equivalent NiNi4Se5 square pyramids, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the ninth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight equivalent NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the tenth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight equivalent NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the eleventh Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the twelfth Ni site, Ni is bonded to four equivalent Ni and five Se atoms to form distorted NiNi4Se5 square pyramids that share corners with four equivalent GeNi12 cuboctahedra, corners with four equivalent NiNi4Se5 square pyramids, edges with four equivalent NiNi8Ge4 cuboctahedra, a faceface with one GeNi12 cuboctahedra, and faces with four equivalent NiNi4Se5 square pyramids. There are one shorter (2.28 Å) and four longer (2.56 Å) Ni–Se bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, corners with four equivalent NiNi4Se5 square pyramids, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, faces with eight NiNi8Ge4 cuboctahedra, and a faceface with one NiNi4Se5 square pyramid. In the second Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, and faces with eight NiNi8Ge4 cuboctahedra. In the third Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, and faces with eight NiNi8Ge4 cuboctahedra. In the fourth Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, and faces with eight NiNi8Ge4 cuboctahedra. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ni atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Pb4(Se2O7)3 by Materials Project

V2Pb4(Se2O7)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.01 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.84 Å. In the second Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.01 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 1.68–1.77 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 1.69–1.86 Å. In the third 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. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb3+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb3+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb3+, and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb3+, and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb3+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ni(SeO3)3 by Materials Project

Sr2Ni(SeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.02 Å. Ni4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.05–2.25 Å. 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 1.71–1.73 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the third 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 1.71–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ni4+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one Se+3.33+ atom to form distorted edge-sharing OSr3Se tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ni4+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ni4+, and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ni4+, and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ni4+, and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ni4+, and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Se+3.33+ 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 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 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 1.66–2.11 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 1.68–1.99 Å. In the fourth 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 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 1.65–2.00 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 1.65–2.08 Å. There are four inequivalent Pb+2.50+ sites. In the first 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 2.47–2.83 Å. In the second 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 2.51–3.07 Å. In the third 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 2.51–2.92 Å. In the fourth 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 2.47–2.94 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 1.72–1.78 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 are a spread of Se–O bond distances ranging from 1.68–1.79 Å. 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 distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two 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+, one Pb+2.50+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.50+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. 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 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted 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 V6H2Pb4Se3O26 by Materials Project

V6Pb4H2Se3O26 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first 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 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 1.65–2.08 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 1.68–2.01 Å. In the fourth 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 1.68–2.05 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 1.66–2.12 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 1.66–2.01 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 2.51–2.95 Å. In the second 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 2.47–2.85 Å. In the third 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 2.50–2.94 Å. In the fourth 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 2.56–2.93 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 (1.68 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 is two shorter (1.73 Å) and one longer (1.79 Å) Se–O bond length. 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 single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the seventh 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 eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Se+3.33+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the nineteenth 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 twentieth 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 twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted 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 Fe2Co3H4(Se3O10)2 by Materials Project

Fe2Co3H4(Se3O10)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe2Co3H4(Se3O10)2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CoO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Co–O bond distances ranging from 2.05–2.22 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are two shorter (2.06 Å) and four longer (2.16 Å) Co–O bond lengths. 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 0.99 Å. In the second 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 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 1.70–1.78 Å. In the second 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 third 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 1.70–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Co+3.33+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co+3.33+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Co+3.33+, and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+3.33+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, one Co+3.33+, 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 distorted trigonal planar geometry to two equivalent Fe3+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+3.33+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+3.33+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+3.33+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6(BiSe2)13 by Materials Project

Ba6(BiSe2)13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six 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 3.28–3.46 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 3.27–3.58 Å. In the third 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 3.32–3.52 Å. In the fourth 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 3.28–3.59 Å. In the fifth 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 3.33–3.65 Å. In the sixth 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 3.32–3.60 Å. There are thirteen inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Bi–Se bond distances ranging from 2.61–3.47 Å. In the second Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.93–3.04 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Bi–Se bond distances ranging from 2.76–3.25 Å. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–Se bond distances ranging from 2.81–3.22 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–Se bond distances ranging from 2.90–3.11 Å. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–Se bond distances ranging from 2.90–3.09 Å. In the seventh Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.84–3.11 Å. In the eighth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.81–3.13 Å. In the ninth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.75–3.48 Å. In the tenth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.76–3.47 Å. In the eleventh Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.65–3.54 Å. In the twelfth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.85–3.18 Å. In the thirteenth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. There are three shorter (2.95 Å) and three longer (3.00 Å) Bi–Se bond lengths. There are twenty-six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBi6 octahedra, corners with five SeBa2Bi3 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBi6 octahedra, and edges with four SeBa4Bi square pyramids. The corner-sharing octahedra tilt angles range from 8–44°. In the second Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share a cornercorner with one SeBaBi5 octahedra, corners with seven SeBi5 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, and edges with three SeBi5 square pyramids. The corner-sharing octahedral tilt angles are 46°. In the third Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form SeBaBi5 octahedra that share corners with three SeBa4Bi square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with four SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form SeBaBi5 octahedra that share a cornercorner with one SeBa4Bi square pyramid, corners with five SeBa2Bi3 trigonal bipyramids, edges with four SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share a cornercorner with one SeBaBi5 octahedra, corners with four SeBa2Bi3 square pyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share a cornercorner with one SeBaBi5 octahedra, corners with six SeBa2Bi3 square pyramids, edges with two equivalent SeBaBi5 octahedra, edges with five SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the seventh Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, corners with three SeBa2Bi3 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–42°. In the eighth Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, a cornercorner with one SeBa2Bi3 square pyramid, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–46°. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Bi+3.08+ atom. In the tenth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with three SeBaBi5 octahedra, corners with six SeBa2Bi3 square pyramids, edges with two equivalent SeBi6 octahedra, edges with five SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–43°. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi+3.08+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Bi+3.08+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Bi+3.08+ atom. In the fourteenth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form SeBa2Bi3 square pyramids that share corners with five SeBi5 square pyramids, corners with four SeBa2Bi3 trigonal bipyramids, edges with four SeBi6 octahedra, edges with four SeBa2Bi3 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. In the fifteenth Se2- site, Se2- is bonded to six Bi+3.08+ atoms to form SeBi6 octahedra that share corners with two equivalent SeBaBi5 octahedra, corners with two equivalent SeBa2Bi3 trigonal bipyramids, edges with five SeBi6 octahedra, edges with six SeBa2Bi3 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the sixteenth Se2- site, Se2- is bonded to five Bi+3.08+ atoms to form SeBi5 square pyramids that share corners with two equivalent SeBaBi5 octahedra, a cornercorner with one SeBa2Bi3 square pyramid, corners with two equivalent SeBa2Bi3 trigonal bipyramids, edges with five SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. In the seventeenth Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form distorted SeBaBi5 octahedra that share corners with two equivalent SeBi6 octahedra, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBi6 octahedra, edges with six SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the eighteenth Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form SeBaBi5 octahedra that share corners with three SeBi5 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with four SeBi6 octahedra, edges with three SeBi5 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. In the nineteenth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with two equivalent SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with three SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. In the twentieth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with four SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. In the twenty-first Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share corners with two equivalent SeBa4Bi square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with three SeBa4Bi square pyramids, and edges with three SeBa2Bi3 trigonal bipyramids. In the twenty-second Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share corners with four SeBa2Bi3 square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with three SeBa2Bi3 trigonal bipyramids. In the twenty-third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Bi+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(SeO3)3 by Materials Project

Sc(SeO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sc2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.12 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 1.66–1.71 Å. In the second Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.66 Å) and two longer (1.70 Å) Se–O bond length. In the third Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.70 Å) Se–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one Se+5.33+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Sc2+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc2+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one Se+5.33+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one Se+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4(NbSe4)3 by Materials Project

Ba4(NbSe4)3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve Se+1.92- atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with four NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with four NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Ba–Se bond distances ranging from 3.42–3.83 Å. In the second Ba2+ site, Ba2+ is bonded to twelve Se+1.92- atoms to form distorted BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Ba–Se bond distances ranging from 3.42–3.81 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six Se+1.92- atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. There are four shorter (2.60 Å) and two longer (2.64 Å) Nb–Se bond lengths. In the second Nb5+ site, Nb5+ is bonded to six Se+1.92- atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra and faces with six BaSe12 cuboctahedra. There are four shorter (2.59 Å) and two longer (2.63 Å) Nb–Se bond lengths. In the third Nb5+ site, Nb5+ is bonded to six Se+1.92- atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. There are four shorter (2.59 Å) and two longer (2.65 Å) Nb–Se bond lengths. There are four inequivalent Se+1.92- sites. In the first Se+1.92- site, Se+1.92- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the second Se+1.92- site, Se+1.92- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the third Se+1.92- site, Se+1.92- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the fourth Se+1.92- site, Se+1.92- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPSe6 by Materials Project

CsPSe6 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Se1- atoms to form CsSe12 cuboctahedra that share edges with four equivalent PSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.79–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Se1- atoms. There are four shorter (3.82 Å) and four longer (3.91 Å) Cs–Se bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Se1- atoms. There are four shorter (3.82 Å) and four longer (3.91 Å) Cs–Se bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fourteen Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.96–4.28 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fourteen Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.96–4.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se1- atoms to form PSe4 tetrahedra that share an edgeedge with one CsSe12 cuboctahedra. There are two shorter (2.16 Å) and two longer (2.31 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded to four Se1- atoms to form PSe4 tetrahedra that share an edgeedge with one CsSe12 cuboctahedra. There are two shorter (2.16 Å) and two longer (2.31 Å) P–Se bond lengths. There are eight inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 4-coordinate geometry to two Cs1+ and two Se1- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Se–Se bond lengths. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Cs bond length is 4.03 Å. In the third Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.39 Å. In the fourth Se1- site, Se1- is bonded in a 1-coordinate geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.37 Å. In the fifth Se1- site, Se1- is bonded in a single-bond geometry to two Cs1+ and one P5+ atom. In the sixth Se1- site, Se1- is bonded in a 4-coordinate geometry to two Cs1+ and two Se1- atoms. The Se–Se bond length is 2.42 Å. In the seventh Se1- site, Se1- is bonded in a 4-coordinate geometry to two Cs1+ and two Se1- atoms. The Se–Cs bond length is 3.79 Å. The Se–Se bond length is 2.37 Å. In the eighth Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCa(SeO4)3 by Materials Project

CsCa(SeO4)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to thirteen O atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.70 Å. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with seven SeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.50 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. In the third Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Ca, and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Se atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Cs, one Ca, and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Cs and one Se atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Ca, and one Se atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Cs, one Ca, and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiSe2 by Materials Project

BiSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Se+1.50- atoms. There are a spread of Bi–Se bond distances ranging from 2.75–3.04 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se+1.50- atoms. There are a spread of Bi–Se bond distances ranging from 2.75–3.60 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se+1.50- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.50- site, Se+1.50- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Bi3+ and one Se+1.50- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗