cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728204
title: Materials Data on AlGa2Bi(BO3)4 by Materials Project

description: BiAlGa2(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share an edgeedge with one GaO6 octahedra and an edgeedge with one AlO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.04 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent GaO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.44 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one B3+, and one Bi3+ atom.
DOI: 10.17188/1728205
title: Materials Data on Cs2KPrF6 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: 10.17188/1728206
title: Materials Data on CeMg6V by Materials Project

description: Mg6CeV crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent V atoms to form MgCe2Mg8V2 cuboctahedra that share corners with four equivalent CeMg10V2 cuboctahedra, corners with four equivalent VCe2Mg10 cuboctahedra, corners with ten equivalent MgCe2Mg8V2 cuboctahedra, edges with two equivalent CeMg10V2 cuboctahedra, edges with two equivalent VCe2Mg10 cuboctahedra, edges with six MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with two equivalent VCe2Mg10 cuboctahedra, and faces with six MgCe2Mg8V2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.24 Å. There are one shorter (3.26 Å) and one longer (3.31 Å) Mg–Ce bond lengths. There are one shorter (3.21 Å) and one longer (3.36 Å) Mg–V bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent V atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.44 Å. Both Mg–Ce bond lengths are 3.22 Å. Both Mg–V bond lengths are 3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent V atoms. Both Mg–Mg bond lengths are 3.03 Å. Both Mg–V bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent CeMg10V2 cuboctahedra, edges with eight equivalent MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with six MgCe2Mg8V2 cuboctahedra, and faces with six equivalent VCe2Mg10 cuboctahedra. Both Mg–Ce bond lengths are 3.19 Å. Ce is bonded to ten Mg and two equivalent V atoms to form CeMg10V2 cuboctahedra that share corners with four equivalent VCe2Mg10 cuboctahedra, corners with six equivalent CeMg10V2 cuboctahedra, corners with eight equivalent MgCe2Mg8V2 cuboctahedra, edges with two equivalent VCe2Mg10 cuboctahedra, edges with eight MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with two equivalent VCe2Mg10 cuboctahedra, and faces with six MgCe2Mg8V2 cuboctahedra. Both Ce–V bond lengths are 3.02 Å. V is bonded to ten Mg and two equivalent Ce atoms to form VCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10V2 cuboctahedra, corners with six equivalent VCe2Mg10 cuboctahedra, corners with eight equivalent MgCe2Mg8V2 cuboctahedra, edges with two equivalent CeMg10V2 cuboctahedra, edges with four equivalent MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with two equivalent VCe2Mg10 cuboctahedra, and faces with ten MgCe2Mg8V2 cuboctahedra.
DOI: 10.17188/1728207
title: Materials Data on Mn7SiO12 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: 10.17188/1728208
title: Materials Data on Zr2H(NCl)2 by Materials Project

description: (Zr2N2HCl)2Cl2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three hydrochloric acid molecules and three Zr2N2HCl sheets oriented in the (0, 0, 1) direction. In each Zr2N2HCl sheet, there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded in a 4-coordinate geometry to four N3- and three equivalent Cl1- atoms. There are three shorter (2.22 Å) and one longer (2.24 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 2.81 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a 4-coordinate geometry to four N3- atoms. There are one shorter (2.08 Å) and three longer (2.20 Å) Zr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Zr+3.50+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded to four Zr+3.50+ atoms to form distorted corner-sharing NZr4 trigonal pyramids. H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr+3.50+ atoms.
DOI: 10.17188/1728209
title: Materials Data on Na2SeO2 by Materials Project

description: Na2SeO2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to three equivalent Se and two equivalent O atoms. There are a spread of Na–Se bond distances ranging from 2.89–2.94 Å. There are one shorter (2.32 Å) and one longer (2.35 Å) Na–O bond lengths. Se is bonded in a 8-coordinate geometry to six equivalent Na and two equivalent O atoms. Both Se–O bond lengths are 2.23 Å. O is bonded in a 4-coordinate geometry to two equivalent Na, one Se, and one O atom. The O–O bond length is 1.47 Å.
DOI: 10.17188/1728210
title: Materials Data on Li4Fe3(NiO5)2 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: 10.17188/1728211
title: Materials Data on VCrO3 by Materials Project

description: V(CrO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.06 Å. In the second V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.47 Å. In the third V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.48 Å. In the fourth V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.06 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.74–2.04 Å. In the second Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.80–2.47 Å. In the third Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–2.47 Å. In the fourth Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.74–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+ and three Cr3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+ and three Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom.
DOI: 10.17188/1728212
title: Materials Data on SrHg2Pb by Materials Project

description: SrHg2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent Hg and six equivalent Pb atoms. All Sr–Hg bond lengths are 3.36 Å. All Sr–Pb bond lengths are 3.88 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Pb atoms. All Hg–Pb bond lengths are 3.36 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Sr and eight equivalent Hg atoms.
DOI: 10.17188/1728214
title: Materials Data on CaC2O5 by Materials Project

description: CaC2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.04–2.99 Å. In the second Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.05–2.94 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.18 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom.
DOI: 10.17188/1728215
title: Materials Data on Na8Al12SO28 by Materials Project

description: Na8Al12SO28 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal non-coplanar geometry to three equivalent O atoms. All Na–O bond lengths are 2.53 Å. In the second Na site, Na is bonded to four O atoms to form NaO4 trigonal pyramids that share a cornercorner with one SO4 tetrahedra and corners with six equivalent AlO4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.40 Å) Na–O bond lengths. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with two equivalent NaO4 trigonal pyramids. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. S is bonded to four equivalent O atoms to form SO4 tetrahedra that share corners with four equivalent NaO4 trigonal pyramids. All S–O bond lengths are 1.49 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two equivalent Al atoms. In the second O site, O is bonded in a linear geometry to one Na and one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Al atoms.
DOI: 10.17188/1728216
title: Materials Data on Co(SbO9)2 by Materials Project

description: CoO6(SbO6)2 crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of six cobalt;hexahydrate molecules and twelve SbO6 clusters. In each SbO6 cluster, Sb is bonded in an octahedral geometry to six O atoms. There are three shorter (2.01 Å) and three longer (2.04 Å) Sb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sb atom. In the second O site, O is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1728217
title: Materials Data on LiTi2Ni(PO5)2 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: 10.17188/1728218
title: Materials Data on LiCoSiO4 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: 10.17188/1728219
title: Materials Data on Eu3Pd2 by Materials Project

description: Eu3Pd2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in an octahedral geometry to six equivalent Pd atoms. All Eu–Pd bond lengths are 3.17 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are three shorter (3.05 Å) and three longer (3.22 Å) Eu–Pd bond lengths. In the third Eu site, Eu is bonded in a 5-coordinate geometry to five equivalent Pd atoms. There are a spread of Eu–Pd bond distances ranging from 3.08–3.58 Å. Pd is bonded in a 9-coordinate geometry to eight Eu and one Pd atom. The Pd–Pd bond length is 2.95 Å.
DOI: 10.17188/1728220
title: Materials Data on Sc2AlCo3 by Materials Project

description: Sc2Co3Al is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc is bonded in a 9-coordinate geometry to four equivalent Sc, nine equivalent Co, and three equivalent Al atoms. There are one shorter (2.90 Å) and three longer (3.08 Å) Sc–Sc bond lengths. There are three shorter (2.77 Å) and six longer (2.93 Å) Sc–Co bond lengths. All Sc–Al bond lengths are 2.98 Å. Co is bonded to six equivalent Sc, four equivalent Co, and two equivalent Al atoms to form distorted CoSc6Al2Co4 cuboctahedra that share corners with four equivalent AlSc6Co6 cuboctahedra, corners with fourteen equivalent CoSc6Al2Co4 cuboctahedra, edges with six equivalent CoSc6Al2Co4 cuboctahedra, faces with six equivalent AlSc6Co6 cuboctahedra, and faces with twelve equivalent CoSc6Al2Co4 cuboctahedra. All Co–Co bond lengths are 2.55 Å. Both Co–Al bond lengths are 2.40 Å. Al is bonded to six equivalent Sc and six equivalent Co atoms to form distorted AlSc6Co6 cuboctahedra that share corners with six equivalent AlSc6Co6 cuboctahedra, corners with twelve equivalent CoSc6Al2Co4 cuboctahedra, edges with six equivalent AlSc6Co6 cuboctahedra, and faces with eighteen equivalent CoSc6Al2Co4 cuboctahedra.
DOI: 10.17188/1728221
title: Materials Data on HoPd2 by Materials Project

description: HoPd2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to eight equivalent Pd atoms to form distorted edge-sharing HoPd8 hexagonal bipyramids. All Ho–Pd bond lengths are 2.88 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.79 Å.
DOI: 10.17188/1728222
title: Materials Data on AgIr by Materials Project

description: IrAg is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ir is bonded to six equivalent Ir and six equivalent Ag atoms to form IrAg6Ir6 cuboctahedra that share corners with eighteen equivalent IrAg6Ir6 cuboctahedra, edges with six equivalent IrAg6Ir6 cuboctahedra, edges with twelve equivalent AgAg6Ir6 cuboctahedra, faces with eight equivalent IrAg6Ir6 cuboctahedra, and faces with twelve equivalent AgAg6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.76 Å. All Ir–Ag bond lengths are 2.92 Å. Ag is bonded to six equivalent Ir and six equivalent Ag atoms to form AgAg6Ir6 cuboctahedra that share corners with eighteen equivalent AgAg6Ir6 cuboctahedra, edges with six equivalent AgAg6Ir6 cuboctahedra, edges with twelve equivalent IrAg6Ir6 cuboctahedra, faces with eight equivalent AgAg6Ir6 cuboctahedra, and faces with twelve equivalent IrAg6Ir6 cuboctahedra. All Ag–Ag bond lengths are 2.76 Å.
DOI: 10.17188/1728224
title: Materials Data on K4Ge(PSe3)4 by Materials Project

description: K4Ge(PSe3)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.99 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.85 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.35–4.05 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.34–3.93 Å. Ge2+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.40–2.42 Å. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.36 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.14–2.33 Å. In the third P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.17 Å) and one longer (2.34 Å) P–Se bond lengths. In the fourth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.14–2.36 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ge2+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one K1+, one Ge2+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one Ge2+, and one P+4.50+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four K1+ and one P+4.50+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P+4.50+ atom. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one Ge2+, and one P+4.50+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+ and one P+4.50+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P+4.50+ atom.
DOI: 10.17188/1728225
title: Materials Data on HoBeCu4 by Materials Project

description: BeHoCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Be is bonded in a 12-coordinate geometry to three equivalent Ho and nine Cu atoms. All Be–Ho bond lengths are 2.90 Å. There are six shorter (2.41 Å) and three longer (2.90 Å) Be–Cu bond lengths. Ho is bonded in a 6-coordinate geometry to three equivalent Be and fifteen Cu atoms. There are three shorter (2.90 Å) and twelve longer (3.18 Å) Ho–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Be, three equivalent Ho, and six equivalent Cu atoms to form distorted CuHo3Be3Cu6 cuboctahedra that share corners with twelve equivalent CuHo4Be2Cu6 cuboctahedra, edges with six equivalent CuHo3Be3Cu6 cuboctahedra, and faces with twenty CuHo3Be3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to two equivalent Be, four equivalent Ho, and six Cu atoms to form distorted CuHo4Be2Cu6 cuboctahedra that share corners with twenty CuHo3Be3Cu6 cuboctahedra, edges with ten equivalent CuHo4Be2Cu6 cuboctahedra, and faces with sixteen CuHo3Be3Cu6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.57 Å) Cu–Cu bond lengths.