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DOE OSTI2020

Materials Data on CsU2O6 by Materials Project

CsU2O6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.28–3.61 Å. In the second Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with six UO6 octahedra and corners with six equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 66–71°. There are three shorter (3.11 Å) and three longer (3.16 Å) Cs–O bond lengths. There are four inequivalent U+5.50+ sites. In the first U+5.50+ site, U+5.50+ is bonded to six equivalent O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All U–O bond lengths are 2.12 Å. In the second U+5.50+ site, U+5.50+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent CsO6 octahedra, corners with three UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of U–O bond distances ranging from 1.94–2.47 Å. In the third U+5.50+ site, U+5.50+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CsO6 octahedra, corners with four UO6 octahedra, and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–71°. There are a spread of U–O bond distances ranging from 2.00–2.30 Å. In the fourth U+5.50+ site, U+5.50+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of U–O bond distances ranging from 1.99–2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two U+5.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two U+5.50+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+ and two equivalent U+5.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two U+5.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two U+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent U+5.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three U+5.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two U+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Nb3Cu3O16 by Materials Project

Li4Ti2Nb3Cu3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CuO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent TiO5 square pyramids, an edgeedge with one CuO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–71°. There are a spread of Li–O bond distances ranging from 1.89–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NbO6 octahedra, corners with five CuO6 octahedra, and corners with three equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one NbO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.80–2.08 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.38 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four equivalent CuO6 octahedra, an edgeedge with one TiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.93–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO5 square pyramid, corners with four LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.90–2.11 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent NbO6 octahedra, edges with two equivalent CuO6 octahedra, an edgeedge with one TiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.48 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TiO5 square pyramids, corners with four LiO4 tetrahedra, edges with four equivalent NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.05–2.29 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb5+, and one Cu+1.67+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cu+1.67+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCu2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Cu+1.67+ atoms to form distorted OLiNbCu2 tetrahedra that share corners with five OLiTiNbCu tetrahedra and an edgeedge with one OLiTiCu2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Cu+1.67+ atoms to form corner-sharing OLiNbCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Cu+1.67+ atom to form corner-sharing OLiNb2Cu tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu+1.67+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cu+1.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb5+, and one Cu+1.67+ atom to form a mixture of distorted corner and edge-sharing OLiTiNbCu tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Cu+1.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb5+, and one Cu+1.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UHg3(TeCl3)2 by Materials Project

UHg3(TeCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with twelve HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are two shorter (2.62 Å) and four longer (2.64 Å) U–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form HgTe2Cl4 octahedra that share corners with four equivalent UCl6 octahedra and edges with four HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. Both Hg–Te bond lengths are 2.72 Å. There are a spread of Hg–Cl bond distances ranging from 3.25–3.42 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form HgTe2Cl4 octahedra that share corners with four equivalent UCl6 octahedra and edges with four equivalent HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. Both Hg–Te bond lengths are 2.73 Å. There are two shorter (3.18 Å) and two longer (3.23 Å) Hg–Cl bond lengths. Te2- is bonded in a 5-coordinate geometry to three Hg2+ and two Cl1- atoms. There are one shorter (3.85 Å) and one longer (3.92 Å) Te–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one U4+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+, two equivalent Hg2+, and one Te2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one U4+, two Hg2+, and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Mn2FeN8 by Materials Project

Sr8Mn2FeN8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.53–3.05 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.64–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.67–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.64–2.79 Å. Mn+2.50+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.73–1.78 Å. Fe3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.84 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Mn+2.50+ atom to form distorted NSr5Mn octahedra that share corners with five NSr5Fe octahedra and edges with five NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 19–66°. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five Sr2+ and one Mn+2.50+ atom. In the third N3- site, N3- is bonded to five Sr2+ and one Mn+2.50+ atom to form a mixture of distorted corner and edge-sharing NSr5Mn octahedra. The corner-sharing octahedral tilt angles are 16°. In the fourth N3- site, N3- is bonded to five Sr2+ and one Fe3+ atom to form distorted NSr5Fe octahedra that share corners with six NSr5Fe octahedra and edges with five NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(AlN2)2 by Materials Project

Ca3(AlN2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with seven CaN6 octahedra, corners with six equivalent AlN4 tetrahedra, edges with six equivalent CaN6 octahedra, edges with three equivalent AlN4 tetrahedra, and a faceface with one CaN6 octahedra. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Ca–N bond distances ranging from 2.45–2.93 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with ten equivalent CaN6 octahedra, corners with four equivalent AlN4 tetrahedra, edges with two equivalent CaN6 octahedra, edges with four equivalent AlN4 tetrahedra, and faces with two equivalent CaN6 octahedra. The corner-sharing octahedra tilt angles range from 26–66°. There are a spread of Ca–N bond distances ranging from 2.46–2.59 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight CaN6 octahedra, corners with two equivalent AlN4 tetrahedra, edges with five CaN6 octahedra, and an edgeedge with one AlN4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–82°. There are a spread of Al–N bond distances ranging from 1.90–1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Al3+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on NaGa3Se5 by Materials Project

NaGa3Se5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with six NaSe6 octahedra, corners with four GaSe4 tetrahedra, and edges with four GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of Na–Se bond distances ranging from 2.99–3.28 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with six NaSe6 octahedra, corners with four GaSe4 tetrahedra, and edges with four GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–37°. There are a spread of Na–Se bond distances ranging from 3.01–3.35 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with six NaSe6 octahedra, corners with ten GaSe4 tetrahedra, and an edgeedge with one GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Na–Se bond distances ranging from 3.10–3.21 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with six NaSe6 octahedra, corners with six GaSe4 tetrahedra, and edges with three GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of Na–Se bond distances ranging from 2.98–3.35 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–79°. There are a spread of Ga–Se bond distances ranging from 2.42–2.50 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–73°. There are a spread of Ga–Se bond distances ranging from 2.43–2.52 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent NaSe6 octahedra, corners with four GaSe4 tetrahedra, an edgeedge with one NaSe6 octahedra, and an edgeedge with one GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–77°. There are a spread of Ga–Se bond distances ranging from 2.42–2.52 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Ga–Se bond distances ranging from 2.42–2.51 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Ga–Se bond distances ranging from 2.42–2.52 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with four GaSe4 tetrahedra, an edgeedge with one NaSe6 octahedra, and an edgeedge with one GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–83°. There are a spread of Ga–Se bond distances ranging from 2.41–2.50 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with four GaSe4 tetrahedra, an edgeedge with one NaSe6 octahedra, and an edgeedge with one GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ga–Se bond distances ranging from 2.39–2.51 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–80°. There are a spread of Ga–Se bond distances ranging from 2.42–2.50 Å. In the ninth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 60–77°. There are a spread of Ga–Se bond distances ranging from 2.42–2.50 Å. In the tenth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–78°. There are a spread of Ga–Se bond distances ranging from 2.42–2.48 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Ga–Se bond distances ranging from 2.45–2.53 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent NaSe6 octahedra, corners with four GaSe4 tetrahedra, an edgeedge with one NaSe6 octahedra, and an edgeedge with one GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Ga–Se bond distances ranging from 2.42–2.52 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ga3+ atoms. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ga3+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eleventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the twelfth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the thirteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ga3+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ga3+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ga3+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ga3+ atoms. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ga3+ atoms. In the twentieth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LaCu3O7 by Materials Project

LaBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.01 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.52 Å) La–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ca3SiO5 by Materials Project

Ca3SiO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.50 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 13–76°. There are a spread of Ca–O bond distances ranging from 2.28–2.51 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.02 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.70 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with four SiO4 tetrahedra, a faceface with one CaO6 octahedra, and a faceface with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ca–O bond distances ranging from 2.36–2.43 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, corners with four SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, a faceface with one CaO6 octahedra, and a faceface with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 70–74°. There are a spread of Ca–O bond distances ranging from 2.28–2.47 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and faces with two CaO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ca–O bond distances ranging from 2.37–2.44 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, and faces with two CaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ca–O bond distances ranging from 2.33–2.52 Å. In the eleventh Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, an edgeedge with one SiO4 tetrahedra, and faces with three CaO6 octahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of Ca–O bond distances ranging from 2.30–2.72 Å. In the twelfth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–71°. There are a spread of Ca–O bond distances ranging from 2.29–2.54 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two CaO6 octahedra, corners with four SiO4 tetrahedra, edges with three CaO6 octahedra, an edgeedge with one CaO6 pentagonal pyramid, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–73°. There are a spread of Ca–O bond distances ranging from 2.32–2.61 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–77°. There are a spread of Ca–O bond distances ranging from 2.31–2.54 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and edges with four CaO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ca–O bond distances ranging from 2.36–2.56 Å. In the seventeenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two CaO6 octahedra, corners with four SiO4 tetrahedra, edges with three CaO6 octahedra, a faceface with one CaO6 octahedra, and a faceface with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 71–73°. There are a spread of Ca–O bond distances ranging from 2.28–2.64 Å. In the eighteenth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with three CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, an edgeedge with one CaO6 pentagonal pyramid, an edgeedge with one SiO4 tetrahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–38°. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. In the nineteenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with four SiO4 tetrahedra, edges with three CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–71°. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.83 Å. In the twenty-first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–77°. There are a spread of Ca–O bond distances ranging from 2.29–2.49 Å. In the twenty-second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.86 Å. In the twenty-third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.43 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and faces with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ca–O bond distances ranging from 2.29–2.47 Å. In the twenty-fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.53 Å. In the twenty-sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, and faces with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–76°. There are a spread of Ca–O bond distances ranging from 2.35–2.44 Å. In the twenty-seventh Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.78 Å. In the twenty-eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with three CaO6 octahedra, corners with four SiO4 tetrahedra, edges with three CaO6 octahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–75°. There are a spread of Ca–O bond distances ranging from 2.31–2.52 Å. In the twenty-ninth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, and faces with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–73°. There are a spread of Ca–O bond distances ranging from 2.32–2.46 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, and edges with two CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–64°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CaO6 octahedra and a cornercorner with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–67°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, and a cornercorner with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–58°. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight CaO6 octahedra and corners with two CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–66°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight CaO6 octahedra and a cornercorner with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CaO6 octahedra and a cornercorner with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–66°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, and a cornercorner with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 43–78°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5V2(MoO8)2 by Materials Project

Mg5V2(MoO8)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eleven inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with two MoO4 tetrahedra, corners with four VO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MoO4 tetrahedra, corners with four VO4 tetrahedra, and edges with two MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MoO4 tetrahedra, corners with four VO4 tetrahedra, and edges with two MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent VO4 tetrahedra, corners with four MoO4 tetrahedra, and edges with two MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.04 Å) and four longer (2.19 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with two VO4 tetrahedra, corners with four MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with two MoO4 tetrahedra, corners with four VO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.06–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra and faces with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three VO4 tetrahedra, corners with three MoO4 tetrahedra, and a faceface with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.15 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent VO4 tetrahedra, corners with four MoO4 tetrahedra, and edges with two MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mg–O bond distances ranging from 2.07–2.26 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with two VO4 tetrahedra, corners with four MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three VO4 tetrahedra, corners with three MoO4 tetrahedra, and a faceface with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five MgO6 octahedra and corners with three MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–59°. There is one shorter (1.73 Å) and three longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five MgO6 octahedra and corners with three MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–59°. There are a spread of V–O bond distances ranging from 1.74–1.78 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of V–O bond distances ranging from 1.74–1.79 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra and corners with three MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra and corners with three MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–62°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one V5+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one V5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2EuSe4 by Materials Project

EuTb2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TbSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Tb–Se bond distances ranging from 2.84–2.90 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TbSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Tb–Se bond distances ranging from 2.82–2.91 Å. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.18–3.46 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent Eu2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Tb3+ and two equivalent Eu2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent Eu2+ atoms. In the fourth Se2- site, Se2- is bonded to three equivalent Tb3+ and two equivalent Eu2+ atoms to form distorted edge-sharing SeTb3Eu2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8(Pb3S7)3 by Materials Project

Pb9Sb8S21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share a cornercorner with one PbS7 pentagonal bipyramid, corners with two equivalent PbS6 pentagonal pyramids, corners with two SbS5 square pyramids, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS6 pentagonal pyramid, and edges with two SbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.89–3.45 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 pentagonal pyramids that share a cornercorner with one PbS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, a cornercorner with one SbS5 square pyramid, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Pb–S bond distances ranging from 2.85–3.35 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 octahedra that share a cornercorner with one PbS6 pentagonal pyramid, corners with four SbS5 square pyramids, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, an edgeedge with one PbS6 pentagonal pyramid, and edges with three SbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.82–3.34 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.70 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.69–3.59 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent PbS6 octahedra, a cornercorner with one SbS5 square pyramid, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, an edgeedge with one PbS6 pentagonal pyramid, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–66°. There are a spread of Sb–S bond distances ranging from 2.44–3.14 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one PbS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one PbS6 pentagonal pyramid, corners with two SbS5 square pyramids, an edgeedge with one PbS7 pentagonal bipyramid, an edgeedge with one PbS6 pentagonal pyramid, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Sb–S bond distances ranging from 2.43–3.21 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one PbS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one SbS5 square pyramid, edges with two equivalent PbS6 octahedra, edges with two equivalent PbS6 pentagonal pyramids, and edges with two SbS5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–S bond distances ranging from 2.46–3.15 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.24 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and three Sb3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one Sb3+ atom. In the third S2- site, S2- is bonded to two Pb2+ and three Sb3+ atoms to form distorted edge-sharing SSb3Pb2 square pyramids. In the fourth S2- site, S2- is bonded to four Pb2+ and one Sb3+ atom to form distorted edge-sharing SSbPb4 square pyramids. In the fifth S2- site, S2- is bonded to three Pb2+ and two Sb3+ atoms to form distorted edge-sharing SSb2Pb3 square pyramids. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Sb3+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two Sb3+ atoms. In the tenth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLuGeO4 by Materials Project

NaLuGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent LuO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent LuO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent LuO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Lu–O bond distances ranging from 2.17–2.31 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent LuO6 octahedra, an edgeedge with one LuO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Lu3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Lu3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na27Ca3Al5(P2O7)12 by Materials Project

Na27Ca3Al5(P2O7)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one AlO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.91 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.57 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.67 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.61 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.66 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.71 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.81 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.81 Å. In the eleventh Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one AlO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.37–2.70 Å. In the twelfth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the thirteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.80 Å. In the fourteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.93 Å. In the fifteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.70 Å. In the sixteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.72 Å. In the seventeenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.83 Å. In the eighteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. In the nineteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.65 Å. In the twentieth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the twenty-first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the twenty-second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.70 Å. In the twenty-third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.54 Å. In the twenty-fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.58 Å. In the twenty-fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. In the twenty-sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.62 Å. In the twenty-seventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.67 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.84 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.86 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one NaO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one NaO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are twenty-four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two NaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–70°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–72°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–59°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the seventeenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the eighteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the nineteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Na21S7Cl(O14F3)2 by Materials Project

Na21(SO4)7F6Cl crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are fourteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2-, one Cl1-, and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.52 Å. The Na–Cl bond length is 2.90 Å. The Na–F bond length is 2.32 Å. In the second Na1+ site, Na1+ is bonded to four O2-, one Cl1-, and one F1- atom to form distorted NaClO4F octahedra that share corners with four NaClO4F octahedra, corners with four SO4 tetrahedra, and edges with two equivalent NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 3–89°. There are a spread of Na–O bond distances ranging from 2.46–2.53 Å. The Na–Cl bond length is 2.87 Å. The Na–F bond length is 2.30 Å. In the third Na1+ site, Na1+ is bonded to four O2-, one Cl1-, and one F1- atom to form distorted NaClO4F octahedra that share corners with five NaClO4F octahedra, corners with four SO4 tetrahedra, and faces with two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 10–89°. There are a spread of Na–O bond distances ranging from 2.41–2.59 Å. The Na–Cl bond length is 2.72 Å. The Na–F bond length is 2.26 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2-, one Cl1-, and one F1- atom. There are a spread of Na–O bond distances ranging from 2.39–2.65 Å. The Na–Cl bond length is 2.71 Å. The Na–F bond length is 2.25 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.45 Å. There are one shorter (2.29 Å) and one longer (2.65 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form NaO4F2 octahedra that share corners with three NaO4F2 octahedra, corners with four SO4 tetrahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 19–74°. There are a spread of Na–O bond distances ranging from 2.44–2.53 Å. There are one shorter (2.27 Å) and one longer (2.30 Å) Na–F bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.52 Å. There are one shorter (2.30 Å) and one longer (2.47 Å) Na–F bond lengths. In the eighth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with four NaO4F2 octahedra, corners with four SO4 tetrahedra, edges with three NaO4F2 octahedra, and a faceface with one NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–75°. There are a spread of Na–O bond distances ranging from 2.41–2.43 Å. There are one shorter (2.31 Å) and one longer (2.47 Å) Na–F bond lengths. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.49 Å. There are one shorter (2.29 Å) and one longer (2.51 Å) Na–F bond lengths. In the tenth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with two NaO4F2 octahedra, corners with four SO4 tetrahedra, an edgeedge with one NaO4F2 octahedra, and faces with two NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 8–72°. There are a spread of Na–O bond distances ranging from 2.41–2.48 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) Na–F bond lengths. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. There are one shorter (2.30 Å) and one longer (2.41 Å) Na–F bond lengths. In the twelfth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with two NaClO4F octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Na–O bond distances ranging from 2.41–2.45 Å. There are one shorter (2.34 Å) and one longer (2.36 Å) Na–F bond lengths. In the thirteenth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with four NaO4F2 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–75°. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. There are one shorter (2.30 Å) and one longer (2.33 Å) Na–F bond lengths. In the fourteenth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form NaO4F2 octahedra that share corners with three NaO4F2 octahedra, corners with four SO4 tetrahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 20–74°. There are a spread of Na–O bond distances ranging from 2.45–2.54 Å. There are one shorter (2.27 Å) and one longer (2.33 Å) Na–F bond lengths. There are ten inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with nine NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 47°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with nine NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with nine NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with nine NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the ninth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the tenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 50–59°. All S–O bond lengths are 1.50 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with three equivalent FNa6 octahedra. The corner-sharing octahedral tilt angles are 63°. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 10–70°. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 11–64°. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 8–67°. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form ONa3S tetrahedra that share corners with three equivalent FNa6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the twenty-first O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 15–62°. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Na1+ atoms to form distorted ClNa6 octahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form distorted ClNa6 octahedra that share corners with six FNa6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners with six ONa3S tetrahedra and faces with two FNa6 octahedra. In the second F1- site, F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners with three ClNa6 octahedra, corners with three equivalent ONa3S tetrahedra, and a faceface with one FNa6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the third F1- site, F1- is bonded in a 6-coordinate geometry to six Na1+ atoms. In the fourth F1- site, F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7S12 by Materials Project

Fe7S12 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are fourteen inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with four equivalent FeS6 octahedra and corners with five FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Fe–S bond distances ranging from 2.12–2.32 Å. In the second Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with four FeS6 octahedra and corners with six FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Fe–S bond distances ranging from 2.11–2.36 Å. In the third Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with four equivalent FeS6 octahedra and corners with six FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Fe–S bond distances ranging from 2.13–2.30 Å. In the fourth Fe+2.86+ site, Fe+2.86+ is bonded to six S+1.67- atoms to form corner-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.26 Å. In the fifth Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with four FeS6 octahedra and corners with six FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Fe–S bond distances ranging from 2.12–2.34 Å. In the sixth Fe+2.86+ site, Fe+2.86+ is bonded to six S+1.67- atoms to form corner-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.27 Å. In the seventh Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with two equivalent FeS6 octahedra and corners with seven FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Fe–S bond distances ranging from 2.13–2.27 Å. In the eighth Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with two equivalent FeS6 octahedra and corners with five FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Fe–S bond distances ranging from 2.14–2.35 Å. In the ninth Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with four FeS6 octahedra and corners with six FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Fe–S bond distances ranging from 2.12–2.34 Å. In the tenth Fe+2.86+ site, Fe+2.86+ is bonded to six S+1.67- atoms to form corner-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.26 Å. In the eleventh Fe+2.86+ site, Fe+2.86+ is bonded in a rectangular see-saw-like geometry to four S+1.67- atoms. There are a spread of Fe–S bond distances ranging from 2.12–2.28 Å. In the twelfth Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with two equivalent FeS6 octahedra and corners with seven FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Fe–S bond distances ranging from 2.12–2.39 Å. In the thirteenth Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with four equivalent FeS6 octahedra and corners with six FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Fe–S bond distances ranging from 2.14–2.30 Å. In the fourteenth Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with four FeS6 octahedra and corners with six FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Fe–S bond distances ranging from 2.12–2.36 Å. There are twenty-four inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to three Fe+2.86+ and one S+1.67- atom. The S–S bond length is 2.19 Å. In the second S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to three Fe+2.86+ and one S+1.67- atom. The S–S bond length is 2.18 Å. In the third S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the fourth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the fifth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the sixth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the seventh S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the eighth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the ninth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the tenth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the eleventh S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the twelfth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the thirteenth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the fourteenth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the fifteenth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the sixteenth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the seventeenth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the eighteenth S+1.67- site, S+1.67- is bonded in a trigonal non-coplanar geometry to three Fe+2.86+ atoms. In the nineteenth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the twentieth S+1.67- site, S+1.67- is bonded in a trigonal non-coplanar geometry to three Fe+2.86+ atoms. In the twenty-first S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ and one S+1.67- atom. In the twenty-second S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ and one S+1.67- atom. In the twenty-third S+1.67- site, S+1.67- is bonded in a trigonal non-coplanar geometry to three Fe+2.86+ atoms. In the twenty-fourth S+1.67- site, S+1.67- is bonded in a trigonal non-coplanar geometry to three Fe+2.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on Rh9Se20 by Materials Project

Rh9Se20 is pyrite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty inequivalent Rh+3.78+ sites. In the first Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Rh–Se bond distances ranging from 2.49–2.57 Å. In the second Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are four shorter (2.53 Å) and two longer (2.54 Å) Rh–Se bond lengths. In the third Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.52–2.55 Å. In the fourth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are five shorter (2.53 Å) and one longer (2.54 Å) Rh–Se bond lengths. In the fifth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Rh–Se bond lengths are 2.53 Å. In the sixth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Rh–Se bond lengths are 2.53 Å. In the seventh Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.50–2.57 Å. In the eighth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Rh–Se bond distances ranging from 2.49–2.57 Å. In the ninth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.51–2.57 Å. In the tenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the eleventh Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are four shorter (2.53 Å) and two longer (2.54 Å) Rh–Se bond lengths. In the twelfth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the thirteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.55 Å. In the fourteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the fifteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.51–2.56 Å. In the sixteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the seventeenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.51–2.57 Å. In the eighteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the nineteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the twentieth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Rh–Se bond lengths are 2.53 Å. There are forty inequivalent Se+1.70- sites. In the first Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.44 Å. In the second Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.48 Å. In the third Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.46 Å. In the fourth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.56 Å. In the fifth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.59 Å. In the sixth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.45 Å. In the seventh Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.59 Å. In the eighth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.50 Å. In the ninth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. In the tenth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the eleventh Se+1.70- site, Se+1.70- is bonded to three Rh+3.78+ and one Se+1.70- atom to form distorted SeRh3Se tetrahedra that share corners with two RhSe6 octahedra and corners with two equivalent SeRh3Se tetrahedra. The corner-sharing octahedral tilt angles are 79°. The Se–Se bond length is 2.48 Å. In the twelfth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirteenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. In the fourteenth Se+1.70- site, Se+1.70- is bonded to three Rh+3.78+ and one Se+1.70- atom to form distorted SeRh3Se tetrahedra that share corners with two RhSe6 octahedra and corners with two equivalent SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 78–79°. In the fifteenth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.59 Å. In the sixteenth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.59 Å. In the seventeenth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the eighteenth Se+1.70- site, Se+1.70- is bonded to three Rh+3.78+ and one Se+1.70- atom to form distorted SeRh3Se tetrahedra that share corners with two RhSe6 octahedra. The corner-sharing octahedral tilt angles are 79°. In the nineteenth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the twentieth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. In the twenty-first Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.54 Å. In the twenty-second Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.44 Å. In the twenty-third Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.56 Å. In the twenty-fourth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.57 Å. In the twenty-fifth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.44 Å. In the twenty-sixth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.58 Å. In the twenty-seventh Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. In the twenty-eighth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.58 Å. In the twenty-ninth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirtieth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.56 Å. In the thirty-first Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. In the thirty-second Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.56 Å. In the thirty-third Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirty-fourth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirty-fifth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.58 Å. In the thirty-sixth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.58 Å. In the thirty-seventh Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirty-eighth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirty-ninth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the fortieth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb8O13 by Materials Project

Tb8O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Tb+3.25+ sites. In the first Tb+3.25+ site, Tb+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.41 Å. In the second Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with two TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, an edgeedge with one TbO6 octahedra, and edges with three TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Tb–O bond distances ranging from 2.21–2.41 Å. In the third Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO7 pentagonal bipyramids, edges with two TbO6 octahedra, edges with two TbO7 pentagonal bipyramids, and edges with two TbO6 pentagonal pyramids. There are a spread of Tb–O bond distances ranging from 2.23–2.54 Å. In the fourth Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO7 pentagonal bipyramids, edges with three TbO6 octahedra, edges with three TbO7 pentagonal bipyramids, and edges with two TbO6 pentagonal pyramids. There are a spread of Tb–O bond distances ranging from 2.29–2.55 Å. In the fifth Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with two TbO6 octahedra, corners with two TbO7 pentagonal bipyramids, corners with two TbO6 pentagonal pyramids, an edgeedge with one TbO6 octahedra, and edges with three TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Tb–O bond distances ranging from 2.23–2.39 Å. In the sixth Tb+3.25+ site, Tb+3.25+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.48 Å. In the seventh Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, an edgeedge with one TbO6 octahedra, edges with three TbO7 pentagonal bipyramids, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Tb–O bond distances ranging from 2.27–2.47 Å. In the eighth Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO6 pentagonal pyramids, edges with two TbO6 octahedra, and edges with four TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.24–2.48 Å. In the ninth Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with two TbO6 octahedra, corners with two TbO6 pentagonal pyramids, and edges with four TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Tb–O bond distances ranging from 2.22–2.40 Å. In the tenth Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with two TbO6 octahedra, an edgeedge with one TbO6 octahedra, edges with four TbO7 pentagonal bipyramids, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Tb–O bond distances ranging from 2.23–2.37 Å. In the eleventh Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with two TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two TbO6 octahedra, and edges with four TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Tb–O bond distances ranging from 2.24–2.43 Å. In the twelfth Tb+3.25+ site, Tb+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.20–2.50 Å. In the thirteenth Tb+3.25+ site, Tb+3.25+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.60 Å. In the fourteenth Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with two TbO6 octahedra, corners with two TbO7 pentagonal bipyramids, edges with two TbO7 pentagonal bipyramids, and edges with two TbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Tb–O bond distances ranging from 2.26–2.36 Å. In the fifteenth Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO7 pentagonal bipyramids, edges with three TbO6 octahedra, edges with two TbO7 pentagonal bipyramids, and an edgeedge with one TbO6 pentagonal pyramid. There are a spread of Tb–O bond distances ranging from 2.27–2.47 Å. In the sixteenth Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two TbO6 octahedra, edges with four TbO7 pentagonal bipyramids, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Tb–O bond distances ranging from 2.24–2.49 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on K4Pt2I9 by Materials Project

K4Pt2I9 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are ten inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.67–3.88 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.60–3.87 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.60–3.88 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.65–3.89 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.66–3.86 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.58–3.86 Å. In the seventh K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.55–3.88 Å. In the eighth K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.67–3.87 Å. In the ninth K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.69–3.91 Å. In the tenth K site, K is bonded to six I atoms to form distorted KI6 octahedra that share corners with two equivalent PtI5 square pyramids, edges with two equivalent KI6 octahedra, and edges with two equivalent PtI5 square pyramids. There are a spread of K–I bond distances ranging from 3.58–3.63 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded to five I atoms to form corner-sharing PtI5 square pyramids. There are a spread of Pt–I bond distances ranging from 2.67–2.94 Å. In the second Pt site, Pt is bonded to five I atoms to form corner-sharing PtI5 square pyramids. There are four shorter (2.68 Å) and one longer (2.94 Å) Pt–I bond lengths. In the third Pt site, Pt is bonded to five I atoms to form PtI5 square pyramids that share a cornercorner with one KI6 octahedra, a cornercorner with one PtI5 square pyramid, and an edgeedge with one KI6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Pt–I bond distances ranging from 2.68–2.91 Å. There are fourteen inequivalent I sites. In the first I site, I is bonded to four K and two equivalent Pt atoms to form a mixture of face and corner-sharing IK4Pt2 octahedra. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to two K and one Pt atom. In the third I site, I is bonded in a 3-coordinate geometry to two K and one Pt atom. In the fourth I site, I is bonded to four K and one Pt atom to form IK4Pt trigonal bipyramids that share corners with two equivalent IK4Pt2 octahedra, corners with five IK4Pt trigonal bipyramids, edges with four IK4Pt trigonal bipyramids, and a faceface with one IK4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. In the fifth I site, I is bonded to four K and one Pt atom to form IK4Pt trigonal bipyramids that share corners with two equivalent IK4Pt2 octahedra, corners with five IK4Pt trigonal bipyramids, edges with four IK4Pt trigonal bipyramids, and a faceface with one IK4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. In the sixth I site, I is bonded in a 3-coordinate geometry to two equivalent K and one Pt atom. In the seventh I site, I is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Pt atom. In the eighth I site, I is bonded to four K and two equivalent Pt atoms to form a mixture of face and corner-sharing IK4Pt2 octahedra. In the ninth I site, I is bonded to four K and one Pt atom to form distorted IK4Pt trigonal bipyramids that share corners with two equivalent IK4Pt2 octahedra, corners with five IK4Pt trigonal bipyramids, edges with four IK4Pt trigonal bipyramids, and a faceface with one IK3Pt2 square pyramid. The corner-sharing octahedra tilt angles range from 42–65°. In the tenth I site, I is bonded to four K and one Pt atom to form IK4Pt trigonal bipyramids that share corners with two equivalent IK3Pt2 square pyramids, corners with five IK4Pt trigonal bipyramids, edges with four IK4Pt trigonal bipyramids, and a faceface with one IK4Pt2 octahedra. In the eleventh I site, I is bonded in a 3-coordinate geometry to two K and one Pt atom. In the twelfth I site, I is bonded in a distorted T-shaped geometry to two K and one Pt atom. In the thirteenth I site, I is bonded to three K and two equivalent Pt atoms to form a mixture of face, edge, and corner-sharing IK3Pt2 square pyramids. In the fourteenth I site, I is bonded to four K and one Pt atom to form IK4Pt trigonal bipyramids that share a cornercorner with one IK3Pt2 square pyramid, corners with five IK4Pt trigonal bipyramids, an edgeedge with one IK3Pt2 square pyramid, and edges with four equivalent IK4Pt trigonal bipyramids.

36 MATERIALS SCIENCE↗