cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666685
title: Materials Data on MnZn4S5 by Materials Project

description: MnZn4S5 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six ZnS4 tetrahedra. All Mn–S bond lengths are 2.39 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six ZnS4 tetrahedra. All Mn–S bond lengths are 2.39 Å. There are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six MnS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.37 Å) Zn–S bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SMn3Zn tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.37 Å. In the fourth S2- site, S2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SMn3Zn tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SMnZn3 tetrahedra. In the seventh S2- site, S2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SMnZn3 tetrahedra.
DOI: 10.17188/1666686
title: Materials Data on Ca3U by Materials Project

description: Ca3U is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent U atoms. All Ca–Ca bond lengths are 3.65 Å. All Ca–U bond lengths are 3.65 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Ca and six equivalent U atoms. All Ca–U bond lengths are 4.21 Å. U is bonded in a distorted body-centered cubic geometry to fourteen Ca atoms.
DOI: 10.17188/1666687
title: Materials Data on Mg2As2O9 by Materials Project

description: Mg2As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.14 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of As–O bond distances ranging from 1.66–1.80 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Mg and one As atom. In the third O site, O is bonded in a trigonal planar geometry to two Mg and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Mg atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one As atom. 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 bent 120 degrees geometry to one Mg and one As atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two As atoms.
DOI: 10.17188/1666688
title: Materials Data on Li3V4(OF3)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: 10.17188/1666689
title: Materials Data on Ba2GdMoO6 by Materials Project

description: Ba2GdMoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.24 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are four shorter (2.28 Å) and two longer (2.30 Å) Gd–O bond lengths. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mo–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Mo5+ atom.
DOI: 10.17188/1666690
title: Materials Data on Ag3AsF12 by Materials Project

description: Ag3AsF12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ag+2.33+ sites. In the first Ag+2.33+ site, Ag+2.33+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 9–41°. There are a spread of Ag–F bond distances ranging from 2.01–2.25 Å. In the second Ag+2.33+ site, Ag+2.33+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of Ag–F bond distances ranging from 2.13–2.61 Å. In the third Ag+2.33+ site, Ag+2.33+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent AsF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Ag–F bond distances ranging from 1.98–2.67 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with six AgF6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Ag+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ag+2.33+ and one As5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Ag+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ag+2.33+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two Ag+2.33+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ag+2.33+ and one As5+ atom.
DOI: 10.17188/1666691
title: Materials Data on AlF3 by Materials Project

description: AlF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 4–26°. There is four shorter (1.81 Å) and two longer (1.85 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1666692
title: Materials Data on BaSrV4(NiO4)4 by Materials Project

description: BaSrV4(NiO4)4 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent VO4 tetrahedra, edges with four equivalent VO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, and faces with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ba–O bond distances ranging from 2.78–3.10 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent VO4 tetrahedra, edges with four equivalent VO4 tetrahedra, faces with two equivalent SrO12 cuboctahedra, and faces with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sr–O bond distances ranging from 2.71–3.08 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one SrO12 cuboctahedra, corners with six NiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with six equivalent VO4 tetrahedra, edges with two equivalent NiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six equivalent VO4 tetrahedra, edges with two equivalent NiO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one V5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and two Ni2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Ni2+ atoms.
DOI: 10.17188/1666693
title: Materials Data on Sr2O3 by Materials Project

description: Sr2O3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent SrO6 octahedra. All Sr–O bond lengths are 3.24 Å. In the second Sr site, Sr is bonded to six equivalent O atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.29 Å. O is bonded in a linear geometry to six Sr atoms.
DOI: 10.17188/1666694
title: Materials Data on AlCrF5 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: 10.17188/1666695
title: Materials Data on Rb2TaAuF6 by Materials Project

description: (Rb)2AuTaF6 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four gold molecules, eight rubidium molecules, and four TaF6 clusters. In each TaF6 cluster, Ta5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ta–F bond lengths are 1.92 Å. F1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1666696
title: Materials Data on MgSc3 by Materials Project

description: MgSc3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Sc atoms to form MgMg6Sc6 cuboctahedra that share corners with six equivalent MgMg6Sc6 cuboctahedra, corners with twelve equivalent ScSc12 cuboctahedra, edges with six equivalent MgMg6Sc6 cuboctahedra, edges with twelve equivalent ScMg3Sc9 cuboctahedra, faces with six equivalent MgMg6Sc6 cuboctahedra, and faces with fourteen ScMg3Sc9 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. All Mg–Sc bond lengths are 3.32 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to three equivalent Mg and nine Sc atoms to form ScMg3Sc9 cuboctahedra that share corners with eighteen equivalent ScMg3Sc9 cuboctahedra, edges with six equivalent MgMg6Sc6 cuboctahedra, edges with twelve ScMg3Sc9 cuboctahedra, faces with six equivalent MgMg6Sc6 cuboctahedra, and faces with fourteen ScMg3Sc9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share corners with six equivalent ScSc12 cuboctahedra, corners with twelve equivalent MgMg6Sc6 cuboctahedra, edges with eighteen ScMg3Sc9 cuboctahedra, faces with two equivalent MgMg6Sc6 cuboctahedra, and faces with eighteen ScMg3Sc9 cuboctahedra. All Sc–Sc bond lengths are 3.26 Å.
DOI: 10.17188/1666697
title: Materials Data on K2RbIrF6 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: 10.6084/m9.figshare.13670797
title: Table S1

description: Table S1 for paper: Genomic analyses and biological validation of candidate genes for rectal temperature as an indicator of heat stress in Holstein cattle
DOI: 10.17188/1666698
title: Materials Data on Al2(BiO3)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: 10.6084/m9.figshare.13670797.v1
title: Table S1

description: Table S1 for paper: Genomic analyses and biological validation of candidate genes for rectal temperature as an indicator of heat stress in Holstein cattle
DOI: 10.17188/1666699
title: Materials Data on Mo6H10N2Cl14O by Materials Project

description: (Mo3Cl7)2(NH4)2H2O crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four ammonium molecules, two water molecules, and two Mo3Cl7 clusters. In each Mo3Cl7 cluster, there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.48–2.92 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.41–2.61 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.40–2.65 Å. In the fourth Mo2+ site, Mo2+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.49–2.95 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.46 Å) and two longer (2.55 Å) Mo–Cl bond lengths. In the sixth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.45–2.58 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo2+ atom.
DOI: 10.17188/1666700
title: Materials Data on Ce2MgPb by Materials Project

description: MgCe2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. All Mg–Ce bond lengths are 3.36 Å. Ce is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Pb atoms. All Ce–Pb bond lengths are 3.36 Å. Pb is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1666701
title: Materials Data on Co2CuGe by Materials Project

description: Co2CuGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Co2CuGe ribbons oriented in the (1, 0, 0) direction. Co is bonded in a linear geometry to one Cu and one Ge atom. The Co–Cu bond length is 2.34 Å. The Co–Ge bond length is 2.19 Å. Cu is bonded in a linear geometry to two equivalent Co atoms. Ge is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1666702
title: Materials Data on NaBeSb by Materials Project

description: NaBeSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Sb3- atoms to form NaSb6 octahedra that share corners with six equivalent NaSb6 octahedra, corners with twelve equivalent BeSb4 tetrahedra, edges with twelve equivalent NaSb6 octahedra, and faces with four equivalent BeSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Sb bond lengths are 3.12 Å. Be2+ is bonded to four equivalent Sb3- atoms to form BeSb4 tetrahedra that share corners with twelve equivalent NaSb6 octahedra, corners with twelve equivalent BeSb4 tetrahedra, and faces with four equivalent NaSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Be–Sb bond lengths are 2.70 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Na1+ and four equivalent Be2+ atoms.
DOI: 10.17188/1666703
title: Materials Data on FeMo3PtN by Materials Project

description: Mo3FePtN crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mo is bonded in a distorted bent 150 degrees geometry to three equivalent Fe, three equivalent Pt, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.74–2.94 Å. There are a spread of Mo–Pt bond distances ranging from 2.81–2.87 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Mo–N bond lengths. Fe is bonded to nine equivalent Mo and three equivalent Pt atoms to form distorted FeMo9Pt3 cuboctahedra that share corners with six equivalent FeMo9Pt3 cuboctahedra, corners with nine equivalent PtFe3Mo9 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with four equivalent PtFe3Mo9 cuboctahedra, faces with six equivalent FeMo9Pt3 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Fe–Pt bond lengths are 2.54 Å. Pt is bonded to nine equivalent Mo and three equivalent Fe atoms to form distorted PtFe3Mo9 cuboctahedra that share corners with six equivalent PtFe3Mo9 cuboctahedra, corners with nine equivalent FeMo9Pt3 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with four equivalent FeMo9Pt3 cuboctahedra, faces with six equivalent PtFe3Mo9 cuboctahedra, and faces with four equivalent NMo6 octahedra. N is bonded to six equivalent Mo atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with three equivalent FeMo9Pt3 cuboctahedra, edges with three equivalent PtFe3Mo9 cuboctahedra, faces with four equivalent FeMo9Pt3 cuboctahedra, and faces with four equivalent PtFe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.
DOI: 10.17188/1666704
title: Materials Data on GaCu2 by Materials Project

description: Cu2Ga crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu is bonded in a 11-coordinate geometry to five equivalent Cu and six equivalent Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–2.62 Å. There are a spread of Cu–Ga bond distances ranging from 2.73–2.79 Å. Ga is bonded in a 12-coordinate geometry to twelve equivalent Cu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.59 Å.
DOI: 10.17188/1666705
title: Materials Data on CsAl(MoO4)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