cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682721
title: Materials Data on Ni(N3Cl)2 by Materials Project

description: Ni(N3Cl)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent N+0.33- atoms to form NiN6 octahedra that share faces with eight equivalent ClN12 cuboctahedra. All Ni–N bond lengths are 1.83 Å. N+0.33- is bonded in a single-bond geometry to one Ni4+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.76 Å. Cl1- is bonded to twelve equivalent N+0.33- atoms to form ClN12 cuboctahedra that share corners with twelve equivalent ClN12 cuboctahedra, faces with six equivalent ClN12 cuboctahedra, and faces with four equivalent NiN6 octahedra.
DOI: 10.17188/1682722
title: Materials Data on Li(FeO2)3 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: 10.17188/1682723
title: Materials Data on Pr2CuGe6 by Materials Project

description: Pr2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.12–3.30 Å. In the second Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Cu and ten Ge atoms. All Pr–Cu bond lengths are 3.20 Å. There are a spread of Pr–Ge bond distances ranging from 3.16–3.38 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Pr and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.38–2.45 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Pr, two equivalent Cu, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.95 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Pr and five Ge atoms. All Ge–Ge bond lengths are 2.95 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Cu, and five Ge atoms. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Pr and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Pr, one Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Pr and two equivalent Ge atoms.
DOI: 10.17188/1682724
title: Materials Data on Ti2Co3Si by Materials Project

description: Ti2Co3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti, nine equivalent Co, and three equivalent Si atoms. There are one shorter (2.83 Å) and three longer (2.92 Å) Ti–Ti bond lengths. There are three shorter (2.65 Å) and six longer (2.80 Å) Ti–Co bond lengths. All Ti–Si bond lengths are 2.82 Å. Co is bonded to six equivalent Ti, four equivalent Co, and two equivalent Si atoms to form CoTi6Co4Si2 cuboctahedra that share corners with four equivalent SiTi6Co6 cuboctahedra, corners with fourteen equivalent CoTi6Co4Si2 cuboctahedra, edges with six equivalent CoTi6Co4Si2 cuboctahedra, faces with six equivalent SiTi6Co6 cuboctahedra, and faces with twelve equivalent CoTi6Co4Si2 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.48 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.33 Å. Si is bonded to six equivalent Ti and six equivalent Co atoms to form SiTi6Co6 cuboctahedra that share corners with twelve equivalent CoTi6Co4Si2 cuboctahedra, edges with six equivalent SiTi6Co6 cuboctahedra, faces with two equivalent SiTi6Co6 cuboctahedra, and faces with eighteen equivalent CoTi6Co4Si2 cuboctahedra.
DOI: 10.17188/1682725
title: Materials Data on Mn3O4 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: 10.17188/1682727
title: Materials Data on N2O by Materials Project

description: N2O is Copper structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four hydrazino alcohol molecules. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted linear geometry to one N1+ and one O2- atom. The N–N bond length is 1.14 Å. The N–O bond length is 1.20 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one N1+ atom. O2- is bonded in a single-bond geometry to one N1+ atom.
DOI: 10.17188/1682728
title: Materials Data on LiCoPO4 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: 10.17188/1682729
title: Materials Data on K4Ga8P8O32F by Materials Project

description: K4Ga8P8O32F crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.25 Å. There are two inequivalent Ga+2.62+ sites. In the first Ga+2.62+ site, Ga+2.62+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.89–1.91 Å. In the second Ga+2.62+ site, Ga+2.62+ is bonded to four O2- and one F1- atom to form GaO4F trigonal bipyramids that share corners with four PO4 tetrahedra and corners with three equivalent GaO4F trigonal bipyramids. There is three shorter (1.92 Å) and one longer (1.99 Å) Ga–O bond length. The Ga–F bond length is 2.40 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three equivalent GaO4F trigonal bipyramids. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra and a cornercorner with one GaO4F trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ga+2.62+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.62+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ga+2.62+, and one P5+ atom. F1- is bonded in a tetrahedral geometry to four equivalent Ga+2.62+ atoms.
DOI: 10.17188/1682730
title: Materials Data on ZnH8C3(NO3)2 by Materials Project

description: ZnH3(CO2)3NH3NH2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one ZnH3(CO2)3 framework. In the ZnH3(CO2)3 framework, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.17 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+2.67+ atom.
DOI: 10.17188/1682731
title: Materials Data on VCr(CuO2)2 by Materials Project

description: VCr(CuO2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent VO6 octahedra and edges with four equivalent CrO6 octahedra. There are four shorter (2.04 Å) and two longer (2.09 Å) V–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four equivalent VO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one V3+, two equivalent Cr3+, and one Cu1+ atom to form distorted OVCr2Cu trigonal pyramids that share corners with five equivalent OV2CrCu tetrahedra, corners with five equivalent OVCr2Cu trigonal pyramids, edges with two equivalent OV2CrCu tetrahedra, and an edgeedge with one OVCr2Cu trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent V3+, one Cr3+, and one Cu1+ atom to form distorted OV2CrCu tetrahedra that share corners with five equivalent OV2CrCu tetrahedra, corners with five equivalent OVCr2Cu trigonal pyramids, an edgeedge with one OV2CrCu tetrahedra, and edges with two equivalent OVCr2Cu trigonal pyramids.
DOI: 10.17188/1682732
title: Materials Data on Er5B2(O2F3)3 by Materials Project

description: Er5B2(O2F3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Er–O bond distances ranging from 2.33–2.56 Å. There are a spread of Er–F bond distances ranging from 2.20–2.41 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.41 Å. There are a spread of Er–F bond distances ranging from 2.22–2.50 Å. In the third Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.33 Å) and two longer (2.36 Å) Er–O bond lengths. There are a spread of Er–F bond distances ranging from 2.27–2.66 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Er3+ atoms.
DOI: 10.17188/1682733
title: Materials Data on Hg3RhF6 by Materials Project

description: RhHg2F4HgF2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one mercuric fluoride molecule and one RhHg2F4 sheet oriented in the (0, 0, 1) direction. In the RhHg2F4 sheet, Rh3+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Rh–F bond length. There are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a distorted linear geometry to two equivalent F1- atoms. Both Hg–F bond lengths are 2.95 Å. In the second Hg1+ site, Hg1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Hg–F bond lengths are 2.77 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rh3+ and one Hg1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Rh3+ and one Hg1+ atom.
DOI: 10.17188/1682734
title: Materials Data on Li2VF6 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: 10.17188/1682735
title: Materials Data on MgB3O13 by Materials Project

description: MgB3O11O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and four MgB3O11 ribbons oriented in the (1, 0, 0) direction. In each MgB3O11 ribbon, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.39 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.45 Å. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.46 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one Mg, one B, and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a water-like geometry to one Mg and one B atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Mg atom.
DOI: 10.17188/1682736
title: Materials Data on DySbPd by Materials Project

description: DyPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded to four equivalent Pd and six equivalent Sb atoms to form a mixture of distorted face and corner-sharing DySb6Pd4 tetrahedra. All Dy–Pd bond lengths are 2.86 Å. All Dy–Sb bond lengths are 3.30 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.86 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Pd atoms.
DOI: 10.17188/1682737
title: Materials Data on Li2V2OF6 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: 10.17188/1682738
title: Materials Data on Hf3AlMo8 by Materials Project

description: Hf3Mo8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mo atoms. There are three shorter (3.27 Å) and one longer (3.29 Å) Hf–Hf bond lengths. There are three shorter (3.12 Å) and nine longer (3.14 Å) Hf–Mo bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, twelve Mo, and one Al atom. There are nine shorter (3.13 Å) and three longer (3.17 Å) Hf–Mo bond lengths. The Hf–Al bond length is 3.25 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to one Hf, twelve Mo, and three equivalent Al atoms. There are three shorter (3.09 Å) and nine longer (3.12 Å) Hf–Mo bond lengths. All Hf–Al bond lengths are 3.26 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to four Hf, six Mo, and two equivalent Al atoms to form a mixture of edge, face, and corner-sharing MoHf4Al2Mo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.66–2.69 Å. Both Mo–Al bond lengths are 3.12 Å. In the second Mo site, Mo is bonded to five Hf, six Mo, and one Al atom to form a mixture of edge, face, and corner-sharing MoHf5AlMo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.63–2.68 Å. The Mo–Al bond length is 3.09 Å. In the third Mo site, Mo is bonded to three equivalent Hf, six Mo, and three equivalent Al atoms to form MoHf3Al3Mo6 cuboctahedra that share corners with eighteen MoHf4Al2Mo6 cuboctahedra, edges with six equivalent MoHf3Al3Mo6 cuboctahedra, and faces with eighteen MoHf4Al2Mo6 cuboctahedra. All Mo–Al bond lengths are 3.13 Å. In the fourth Mo site, Mo is bonded to six Hf and six Mo atoms to form MoHf6Mo6 cuboctahedra that share corners with eighteen MoHf4Al2Mo6 cuboctahedra, edges with six equivalent MoHf6Mo6 cuboctahedra, and faces with eighteen MoHf4Al2Mo6 cuboctahedra. Al is bonded in a 12-coordinate geometry to four Hf and twelve Mo atoms.
DOI: 10.17188/1682740
title: Materials Data on LiMn2O4 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: 10.17188/1682741
title: Materials Data on Ba2ErZn2CuO7 by Materials Project

description: Ba2ErCuZn2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.07 Å. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Er–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) Cu–O bond length. Zn2+ is bonded to five O2- atoms to form distorted corner-sharing ZnO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu3+, and one Zn2+ atom to form distorted OBa4ZnCu octahedra that share corners with nine OBa4ZnCu octahedra, edges with four equivalent OBa4ZnCu octahedra, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu3+ atoms to form distorted OBa4Cu2 octahedra that share corners with ten OBa4ZnCu octahedra, edges with two equivalent OBa4Cu2 octahedra, and faces with four equivalent OBa4ZnCu octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1682742
title: Materials Data on CaCO3 by Materials Project

description: CaCO3 is Calcite-like structured and 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 O2- atoms to form corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C4+ atom.
DOI: 10.17188/1682743
title: Materials Data on Ho5SbAu2 by Materials Project

description: Ho5Au2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Au and two equivalent Sb atoms to form corner-sharing HoSb2Au4 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. All Ho–Au bond lengths are 3.14 Å. Both Ho–Sb bond lengths are 3.23 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Sb atoms. There are one shorter (2.99 Å) and two longer (3.00 Å) Ho–Au bond lengths. Both Ho–Sb bond lengths are 3.35 Å. Au is bonded in a 8-coordinate geometry to eight Ho atoms. Sb is bonded in a distorted q6 geometry to ten Ho atoms.