cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745204
title: Materials Data on TiZnSnO4 by Materials Project

description: TiZnSnO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.80–1.86 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.02 Å) Zn–O bond length. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.19 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.70 Å) Sn–O bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+, one Zn2+, and one Sn2+ atom.
DOI: 10.17188/1745205
title: Materials Data on NbMo3C4 by Materials Project

description: NbMo3C4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with six equivalent NbC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–C bond lengths are 2.23 Å. There are two inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to six C4- atoms to form MoC6 octahedra that share corners with three equivalent NbC6 octahedra, corners with three equivalent MoC6 octahedra, edges with three equivalent NbC6 octahedra, and edges with nine MoC6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.18 Å) and three longer (2.23 Å) Mo–C bond lengths. In the second Mo+3.67+ site, Mo+3.67+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mo–C bond lengths are 2.20 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Mo+3.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to three equivalent Nb5+ and three equivalent Mo+3.67+ atoms to form a mixture of edge and corner-sharing CNb3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1745206
title: Materials Data on Sm2Fe17N2 by Materials Project

description: Sm2Fe17N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a bent 120 degrees geometry to nine Fe and two equivalent N atoms. There are a spread of Sm–Fe bond distances ranging from 3.08–3.37 Å. Both Sm–N bond lengths are 2.50 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two equivalent NSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. The Fe–N bond length is 1.88 Å. In the third Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm2Fe10 cuboctahedra, edges with two equivalent FeSm3Fe9 cuboctahedra, faces with ten FeSm2Fe10 cuboctahedra, and faces with four equivalent NSm2Fe4 octahedra. There are four shorter (2.50 Å) and two longer (2.68 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. In the fifth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with eleven FeSm2Fe10 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are two shorter (2.57 Å) and one longer (2.67 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. The Fe–Fe bond length is 2.66 Å. The Fe–N bond length is 1.93 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with two equivalent FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1745207
title: Materials Data on Na2MoO6 by Materials Project

description: Na2MoO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.93 Å. Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the second O site, O is bonded in a distorted water-like geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fifth O site, O is bonded to three Na and one Mo atom to form distorted edge-sharing ONa3Mo trigonal pyramids. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom.
DOI: 10.17188/1745208
title: Materials Data on Cd4Te3Se by Materials Project

description: Cd4Te3Se is Lavarevi\'{c}ite-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form corner-sharing CdTe2Se2 tetrahedra. Both Cd–Te bond lengths are 2.86 Å. Both Cd–Se bond lengths are 2.74 Å. In the second Cd2+ site, Cd2+ is bonded to three Te2- and one Se2- atom to form corner-sharing CdTe3Se tetrahedra. There are two shorter (2.85 Å) and one longer (2.88 Å) Cd–Te bond lengths. The Cd–Se bond length is 2.71 Å. In the third Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) Cd–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with four equivalent SeCd4 tetrahedra and corners with eight TeCd4 tetrahedra. In the second Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with two equivalent SeCd4 tetrahedra and corners with ten TeCd4 tetrahedra. Se2- is bonded to four Cd2+ atoms to form SeCd4 tetrahedra that share corners with two equivalent SeCd4 tetrahedra and corners with ten TeCd4 tetrahedra.
DOI: 10.17188/1745209
title: Materials Data on Li2Ti2MnCr2(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1745210
title: Materials Data on Ho2Pb2O7 by Materials Project

description: Ho2Pb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.33 Å) and six longer (2.49 Å) Ho–O bond lengths. Pb4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Pb–O bond lengths are 2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Pb4+ atoms to form a mixture of edge and corner-sharing OHo2Pb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.
DOI: 10.17188/1745211
title: Materials Data on CeInCuAg by Materials Project

description: CeAgCuIn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to four equivalent Ag, four equivalent Cu, and six equivalent In atoms. All Ce–Ag bond lengths are 3.01 Å. All Ce–Cu bond lengths are 3.01 Å. All Ce–In bond lengths are 3.48 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent In atoms. All Ag–In bond lengths are 3.01 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent In atoms. All Cu–In bond lengths are 3.01 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Ce, four equivalent Ag, and four equivalent Cu atoms.
DOI: 10.17188/1745212
title: Materials Data on Ca3MnCoO6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1745213
title: Materials Data on Ti2FeB2Ru4Rh by Materials Project

description: Ti2Ru4FeRhB2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru, two equivalent Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.73–2.90 Å. Both Ti–Rh bond lengths are 2.95 Å. There are a spread of Ti–B bond distances ranging from 2.56–2.88 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to eight Ru, two equivalent Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.70–2.92 Å. Both Ti–Rh bond lengths are 2.81 Å. There are one shorter (2.64 Å) and two longer (2.78 Å) Ti–B bond lengths. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.53 Å. Both Ru–B bond lengths are 2.15 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.53 Å. Both Ru–B bond lengths are 2.17 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.55 Å. Both Ru–B bond lengths are 2.14 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Ru–B bond lengths are 2.19 Å. In the fifth Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent B atoms. All Ru–B bond lengths are 2.19 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.53 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Ru atoms. Rh is bonded in a 4-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.16 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Ti, four Ru, and two equivalent Rh atoms.
DOI: 10.17188/1745214
title: Materials Data on Cr2SeS by Materials Project

description: Cr2SeS is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cr2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of face, edge, and corner-sharing CrSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Cr–Se bond lengths are 2.63 Å. All Cr–S bond lengths are 2.57 Å. Se2- is bonded to six equivalent Cr2+ atoms to form distorted edge-sharing SeCr6 pentagonal pyramids. S2- is bonded in a 6-coordinate geometry to six equivalent Cr2+ atoms.
DOI: 10.17188/1745215
title: Materials Data on TiBeO3 by Materials Project

description: BeTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent TiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.69 Å. Ti4+ is bonded to twelve equivalent O2- atoms to form TiO12 cuboctahedra that share corners with twelve equivalent TiO12 cuboctahedra, faces with six equivalent TiO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Ti–O bond lengths are 2.40 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent Ti4+ atoms.
DOI: 10.17188/1745216
title: Materials Data on Ba4PrY(Cu3O7)2 by Materials Project

description: Ba4PrY(Cu3O7)2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.01 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Pr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.44 Å) Y–O bond lengths. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.34 Å. In the second Cu+2.17+ site, Cu+2.17+ 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. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.95 Å) Cu–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms.
DOI: 10.17188/1745217
title: Materials Data on Ga2CuAg(TeSe)2 by Materials Project

description: AgCuGa2(TeSe)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form AgTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra and corners with eight GaTe2Se2 tetrahedra. Both Ag–Te bond lengths are 2.75 Å. Both Ag–Se bond lengths are 2.69 Å. Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra and corners with eight GaTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.57 Å. Both Cu–Se bond lengths are 2.51 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent CuTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Ga–Te bond lengths are 2.65 Å. Both Ga–Se bond lengths are 2.48 Å. In the second Ga3+ site, Ga3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent CuTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Ga–Te bond lengths are 2.66 Å. Both Ga–Se bond lengths are 2.51 Å. Te2- is bonded to one Ag1+, one Cu1+, and two Ga3+ atoms to form TeGa2CuAg tetrahedra that share corners with four equivalent TeGa2CuAg tetrahedra and corners with eight equivalent SeGa2CuAg tetrahedra. Se2- is bonded to one Ag1+, one Cu1+, and two Ga3+ atoms to form SeGa2CuAg tetrahedra that share corners with four equivalent SeGa2CuAg tetrahedra and corners with eight equivalent TeGa2CuAg tetrahedra.
DOI: 10.17188/1745218
title: Materials Data on TbRh2Pb by Materials Project

description: TbRh2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a distorted body-centered cubic geometry to eight equivalent Rh and six equivalent Pb atoms. All Tb–Rh bond lengths are 2.93 Å. All Tb–Pb bond lengths are 3.38 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Tb and four equivalent Pb atoms. All Rh–Pb bond lengths are 2.93 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Tb and eight equivalent Rh atoms.
DOI: 10.17188/1745219
title: Materials Data on Ba5Lu2ZrAl2O13 by Materials Project

description: Ba5Lu2ZrAl2O13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent ZrO6 octahedra, faces with four equivalent LuO6 octahedra, and a faceface with one AlO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (3.03 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.90 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent AlO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.19 Å) and three longer (2.22 Å) Lu–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LuO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.74 Å) and three longer (1.78 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Lu3+, and one Zr4+ atom to form a mixture of distorted corner, edge, and face-sharing OBa4LuZr octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Lu3+, and one Al3+ atom.
DOI: 10.17188/1745220
title: Materials Data on Tm3(CuSn)4 by Materials Project

description: Tm3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to six Sn atoms to form distorted edge-sharing TmSn6 octahedra. There are four shorter (3.02 Å) and two longer (3.14 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are two shorter (3.14 Å) and four longer (3.17 Å) Tm–Cu bond lengths. There are two shorter (3.15 Å) and four longer (3.24 Å) Tm–Sn bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Tm, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.62–2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Tm and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tm, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.84 Å.