cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713497
title: Materials Data on Ta3Pd by Materials Project

description: Ta3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to eight Ta and four equivalent Pd atoms to form distorted TaTa8Pd4 cuboctahedra that share corners with twelve equivalent TaTa8Pd4 cuboctahedra, edges with eight equivalent TaTa8Pd4 cuboctahedra, edges with eight equivalent PdTa12 cuboctahedra, faces with four equivalent PdTa12 cuboctahedra, and faces with ten equivalent TaTa8Pd4 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.95 Å) Ta–Ta bond lengths. All Ta–Pd bond lengths are 2.95 Å. In the second Ta site, Ta is bonded in a distorted square co-planar geometry to eight equivalent Ta and four equivalent Pd atoms. All Ta–Pd bond lengths are 2.87 Å. Pd is bonded to twelve Ta atoms to form PdTa12 cuboctahedra that share corners with four equivalent PdTa12 cuboctahedra, edges with eight equivalent PdTa12 cuboctahedra, edges with sixteen equivalent TaTa8Pd4 cuboctahedra, faces with four equivalent PdTa12 cuboctahedra, and faces with eight equivalent TaTa8Pd4 cuboctahedra.
DOI: 10.17188/1713498
title: Materials Data on Li3ZrN2 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: 10.17188/1713499
title: Materials Data on Mg2Si 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: 10.17188/1713500
title: Materials Data on MgH3 by Materials Project

description: MgH3 is alpha bismuth trifluoride 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 fourteen H atoms. There are eight shorter (2.04 Å) and six longer (2.35 Å) Mg–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to six equivalent Mg atoms to form HMg6 octahedra that share corners with six equivalent HMg6 octahedra, corners with twenty-four equivalent HMg4 tetrahedra, edges with twelve equivalent HMg6 octahedra, and faces with eight equivalent HMg4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second H site, H is bonded to four equivalent Mg atoms to form HMg4 tetrahedra that share corners with twelve equivalent HMg6 octahedra, corners with sixteen equivalent HMg4 tetrahedra, edges with six equivalent HMg4 tetrahedra, and faces with four equivalent HMg6 octahedra. The corner-sharing octahedral tilt angles are 55°.
DOI: 10.17188/1713501
title: Materials Data on Zr3AlFe8 by Materials Project

description: Zr3Fe8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Fe atoms. There are three shorter (3.05 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.89–2.92 Å. In the second Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Zr, twelve Fe, and one Al atom. There are a spread of Zr–Fe bond distances ranging from 2.85–3.00 Å. The Zr–Al bond length is 2.94 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, twelve Fe, and three equivalent Al atoms. There are a spread of Zr–Fe bond distances ranging from 2.80–2.91 Å. All Zr–Al bond lengths are 2.99 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, six Fe, and two equivalent Al atoms to form a mixture of corner, edge, and face-sharing FeZr4Al2Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.49 Å. Both Fe–Al bond lengths are 2.88 Å. In the second Fe site, Fe is bonded to five Zr, six Fe, and one Al atom to form a mixture of corner, edge, and face-sharing FeZr5AlFe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.48 Å. The Fe–Al bond length is 2.84 Å. In the third Fe site, Fe is bonded to three equivalent Zr, six Fe, and three equivalent Al atoms to form FeZr3Al3Fe6 cuboctahedra that share corners with eighteen FeZr4Al2Fe6 cuboctahedra, edges with six equivalent FeZr3Al3Fe6 cuboctahedra, and faces with eighteen FeZr4Al2Fe6 cuboctahedra. All Fe–Al bond lengths are 2.88 Å. In the fourth Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eighteen FeZr4Al2Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Al2Fe6 cuboctahedra. Al is bonded in a 4-coordinate geometry to four Zr and twelve Fe atoms.
DOI: 10.17188/1713502
title: Materials Data on Cs2RbAlCl6 by Materials Project

description: Cs2RbAlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent AlCl6 octahedra. All Cs–Cl bond lengths are 3.91 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent AlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.15 Å. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Cl bond lengths are 2.35 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Al3+ atom.
DOI: 10.17188/1713503
title: Materials Data on Li4Mn5V(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: 10.17188/1713504
title: Materials Data on Al3Si3(PbO8)2 by Materials Project

description: Al3Si3(PbO8)2 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.78 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. Pb is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.63 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Pb atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Pb atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Al, one Pb, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Al, one Pb, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Al, one Pb, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.
DOI: 10.17188/1713505
title: Materials Data on MnPRh by Materials Project

description: MnRhP crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 1-coordinate geometry to six Rh and five P atoms. There are two shorter (2.74 Å) and four longer (2.78 Å) Mn–Rh bond lengths. There are one shorter (2.36 Å) and four longer (2.60 Å) Mn–P bond lengths. In the second Mn site, Mn is bonded in a 1-coordinate geometry to six Rh and five P atoms. There are two shorter (2.75 Å) and four longer (2.78 Å) Mn–Rh bond lengths. There are a spread of Mn–P bond distances ranging from 2.36–2.61 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to six Mn and four P atoms. There are two shorter (2.23 Å) and two longer (2.43 Å) Rh–P bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to six Mn and four P atoms. There are a spread of Rh–P bond distances ranging from 2.23–2.43 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six Mn and three Rh atoms. In the second P site, P is bonded in a 3-coordinate geometry to three Mn and six Rh atoms.
DOI: 10.17188/1713506
title: Materials Data on Er2AlSi by Materials Project

description: Er2AlSi crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to three equivalent Al and four equivalent Si atoms. There are a spread of Er–Al bond distances ranging from 3.06–3.18 Å. There are two shorter (2.99 Å) and two longer (3.01 Å) Er–Si bond lengths. In the second Er site, Er is bonded in a 7-coordinate geometry to four equivalent Al and three equivalent Si atoms. There are two shorter (3.01 Å) and two longer (3.03 Å) Er–Al bond lengths. There are a spread of Er–Si bond distances ranging from 3.00–3.19 Å. Al is bonded in a 2-coordinate geometry to seven Er and two equivalent Si atoms. Both Al–Si bond lengths are 2.54 Å. Si is bonded in a 9-coordinate geometry to seven Er and two equivalent Al atoms.
DOI: 10.17188/1713507
title: Materials Data on Ba3UAgS6 by Materials Project

description: Ba3UAgS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.42 Å. U5+ is bonded to six equivalent S2- atoms to form US6 octahedra that share faces with two equivalent AgS6 pentagonal pyramids. All U–S bond lengths are 2.62 Å. Ag1+ is bonded to six equivalent S2- atoms to form distorted AgS6 pentagonal pyramids that share faces with two equivalent US6 octahedra. All Ag–S bond lengths are 2.90 Å. S2- is bonded to four equivalent Ba2+, one U5+, and one Ag1+ atom to form a mixture of distorted corner, edge, and face-sharing SBa4UAg octahedra. The corner-sharing octahedra tilt angles range from 0–64°.
DOI: 10.17188/1713508
title: Materials Data on MnV2TeO7 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: 10.17188/1713509
title: Materials Data on NaV8O20 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: 10.17188/1713510
title: Materials Data on KPbN 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: 10.17188/1713511
title: Materials Data on Th4Os by Materials Project

description: Th4Os is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Th4Os clusters. Th is bonded in a single-bond geometry to one Os atom. The Th–Os bond length is 2.65 Å. Os is bonded in a tetrahedral geometry to four equivalent Th atoms.
DOI: 10.17188/1713512
title: Materials Data on Mg2ZnSb2 by Materials Project

description: Mg2ZnSb2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with six equivalent MgSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are three shorter (2.81 Å) and one longer (2.86 Å) Mg–Sb bond lengths. In the second Mg2+ site, Mg2+ is bonded to six Sb3- atoms to form MgSb6 octahedra that share corners with six equivalent MgSb4 tetrahedra, corners with six equivalent ZnSb4 tetrahedra, edges with six equivalent MgSb6 octahedra, edges with three equivalent MgSb4 tetrahedra, and edges with three equivalent ZnSb4 tetrahedra. There are three shorter (3.04 Å) and three longer (3.12 Å) Mg–Sb bond lengths. Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with six equivalent MgSb6 octahedra, corners with six equivalent ZnSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–59°. There are three shorter (2.79 Å) and one longer (2.91 Å) Zn–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Mg2+ and one Zn2+ atom. In the second Sb3- site, Sb3- is bonded to four Mg2+ and three equivalent Zn2+ atoms to form distorted edge-sharing SbMg4Zn3 pentagonal bipyramids.
DOI: 10.17188/1713513
title: Materials Data on Tm5Pt3 by Materials Project

description: Tm5Pt3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Pt atoms. All Tm–Pt bond lengths are 3.00 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Tm–Pt bond distances ranging from 2.88–3.25 Å. Pt is bonded in a 9-coordinate geometry to nine Tm atoms.
DOI: 10.17188/1713516
title: Materials Data on YbMgSe3 by Materials Project

description: MgYbSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six Se+1.67- atoms to form distorted MgSe6 octahedra that share corners with eight equivalent YbSe4 trigonal pyramids and edges with three equivalent MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.58–2.84 Å. Yb3+ is bonded to four Se+1.67- atoms to form YbSe4 trigonal pyramids that share corners with eight equivalent MgSe6 octahedra and an edgeedge with one YbSe4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–79°. There are a spread of Yb–Se bond distances ranging from 2.74–3.11 Å. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Yb3+ atom. In the second Se+1.67- site, Se+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Yb3+ atoms.
DOI: 10.17188/1713517
title: Materials Data on Fe2TeO6 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: 10.17188/1713518
title: Materials Data on ZnC3S4(N3O2)2 by Materials Project

description: CN2ZnC2S4(NO)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four cyanamide molecules and four ZnC2S4(NO)4 clusters. In each ZnC2S4(NO)4 cluster, Zn2+ is bonded in a 1-coordinate geometry to two S2- and one O2- atom. There are one shorter (2.36 Å) and one longer (2.41 Å) Zn–S bond lengths. The Zn–O bond length is 1.94 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to two N+0.33+ and one S2- atom. There is one shorter (1.30 Å) and one longer (1.33 Å) C–N bond length. The C–S bond length is 1.80 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to two N+0.33+ atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are four inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one C4+ atom. In the third N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one C4+ atom. In the fourth N+0.33+ site, N+0.33+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Zn2+ and one S2- atom. The S–S bond length is 1.94 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+, one C4+, and one O2- atom. The S–O bond length is 2.64 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N+0.33+ and one S2- atom. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two S2- atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom.
DOI: 10.17188/1713520
title: Materials Data on TiNbBiO6 by Materials Project

description: TiNbBiO6 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ti–O bond distances ranging from 1.84–2.22 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ti–O bond distances ranging from 1.83–2.26 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.70 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.78 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+, one Nb5+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Bi3+ atom.
DOI: 10.17188/1713522
title: Materials Data on Hf6Ga16Ni7 by Materials Project

description: Hf6Ni7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Ni and eight Ga atoms. All Hf–Ni bond lengths are 3.10 Å. There are four shorter (2.78 Å) and four longer (3.06 Å) Hf–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Hf and eight Ga atoms to form a mixture of distorted corner and face-sharing NiHf4Ga8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.65 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.50 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Hf, three equivalent Ni, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.73 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Hf, four Ni, and six Ga atoms. All Ga–Ga bond lengths are 2.88 Å.
DOI: 10.17188/1713523
title: Materials Data on CaMg by Materials Project

description: MgCa is Tetraauricupride structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. There are a spread of Ca–Mg bond distances ranging from 3.42–3.46 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.