cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723627
title: Materials Data on LiB(H8O5)2 by Materials Project

description: Li(H2O)4B(OH)4(H2O)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two water molecules, one B(OH)4 cluster, and one Li(H2O)4 cluster. In the B(OH)4 cluster, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the Li(H2O)4 cluster, Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms.
DOI: 10.17188/1723628
title: Materials Data on Tb2SiO5 by Materials Project

description: Tb2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.77 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 hexagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with six equivalent TbO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.29–2.55 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TbO7 hexagonal pyramids and an edgeedge with one TbO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Tb3+ and one Si4+ atom. In the third O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Tb3+ and one Si4+ atom.
DOI: 10.17188/1723629
title: Materials Data on Ce3As2ClO7 by Materials Project

description: Ce3As2O7Cl crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.50 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ce–O bond distances ranging from 2.33–2.70 Å. The Ce–Cl bond length is 2.97 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one As3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one As3+ atom. In the third O2- site, O2- is bonded to four equivalent Ce3+ atoms to form edge-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ce3+ and one As3+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Ce3+ atoms.
DOI: 10.17188/1723630
title: Materials Data on Li3Mn2P5O16 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: 10.17188/1723631
title: Materials Data on SiNi3W2 by Materials Project

description: W2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to four W, ten Ni, and two equivalent Si atoms. There are a spread of W–W bond distances ranging from 2.78–2.92 Å. There are a spread of W–Ni bond distances ranging from 2.71–2.83 Å. Both W–Si bond lengths are 2.76 Å. In the second W site, W is bonded in a 12-coordinate geometry to three equivalent W, eight Ni, and four equivalent Si atoms. There are a spread of W–Ni bond distances ranging from 2.70–2.79 Å. There are two shorter (2.74 Å) and two longer (2.80 Å) W–Si bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to six W, two equivalent Ni, and four equivalent Si atoms to form NiSi4Ni2W6 cuboctahedra that share corners with eighteen NiSi4Ni2W6 cuboctahedra, edges with six NiSi4Ni2W6 cuboctahedra, faces with eight equivalent SiSi2Ni4W6 cuboctahedra, and faces with ten NiNi6W6 cuboctahedra. Both Ni–Ni bond lengths are 2.38 Å. There are two shorter (2.25 Å) and two longer (2.47 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded to six W and six Ni atoms to form NiNi6W6 cuboctahedra that share corners with six equivalent SiSi2Ni4W6 cuboctahedra, corners with twelve NiSi4Ni2W6 cuboctahedra, edges with two equivalent NiNi6W6 cuboctahedra, edges with four equivalent SiSi2Ni4W6 cuboctahedra, faces with two equivalent SiSi2Ni4W6 cuboctahedra, and faces with sixteen NiSi4Ni2W6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.32–2.43 Å. In the third Ni site, Ni is bonded to six W and six Ni atoms to form NiNi6W6 cuboctahedra that share corners with eight equivalent SiSi2Ni4W6 cuboctahedra, corners with ten NiSi4Ni2W6 cuboctahedra, edges with six NiSi4Ni2W6 cuboctahedra, faces with four equivalent SiSi2Ni4W6 cuboctahedra, and faces with fourteen NiNi6W6 cuboctahedra. Both Ni–Ni bond lengths are 2.37 Å. In the fourth Ni site, Ni is bonded to six W, four Ni, and two equivalent Si atoms to form NiSi2Ni4W6 cuboctahedra that share corners with four equivalent SiSi2Ni4W6 cuboctahedra, corners with eight NiSi4Ni2W6 cuboctahedra, edges with six equivalent NiSi2Ni4W6 cuboctahedra, faces with six equivalent SiSi2Ni4W6 cuboctahedra, and faces with fourteen NiSi4Ni2W6 cuboctahedra. Both Ni–Si bond lengths are 2.28 Å. Si is bonded to six W, four Ni, and two equivalent Si atoms to form SiSi2Ni4W6 cuboctahedra that share corners with four equivalent SiSi2Ni4W6 cuboctahedra, corners with fourteen NiNi6W6 cuboctahedra, edges with two equivalent SiSi2Ni4W6 cuboctahedra, edges with four equivalent NiNi6W6 cuboctahedra, faces with four equivalent SiSi2Ni4W6 cuboctahedra, and faces with fourteen NiSi4Ni2W6 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.42 Å) Si–Si bond lengths.
DOI: 10.17188/1723632
title: Materials Data on HoNp3 by Materials Project

description: Np3Ho is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Ho atoms to form NpHo4Np8 cuboctahedra that share corners with twelve equivalent NpHo4Np8 cuboctahedra, edges with eight equivalent HoNp12 cuboctahedra, edges with sixteen NpHo4Np8 cuboctahedra, faces with four equivalent HoNp12 cuboctahedra, and faces with fourteen NpHo4Np8 cuboctahedra. All Np–Np bond lengths are 3.23 Å. All Np–Ho bond lengths are 3.23 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Ho atoms to form NpHo4Np8 cuboctahedra that share corners with four equivalent NpHo4Np8 cuboctahedra, corners with eight equivalent HoNp12 cuboctahedra, edges with twenty-four NpHo4Np8 cuboctahedra, faces with six equivalent HoNp12 cuboctahedra, and faces with twelve NpHo4Np8 cuboctahedra. All Np–Ho bond lengths are 3.23 Å. Ho is bonded to twelve Np atoms to form HoNp12 cuboctahedra that share corners with four equivalent HoNp12 cuboctahedra, corners with eight equivalent NpHo4Np8 cuboctahedra, edges with eight equivalent HoNp12 cuboctahedra, edges with sixteen equivalent NpHo4Np8 cuboctahedra, faces with four equivalent HoNp12 cuboctahedra, and faces with fourteen NpHo4Np8 cuboctahedra.
DOI: 10.17188/1723633
title: Materials Data on LiMg by Materials Project

description: LiMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to six Li and six Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent MgLi4Mg8 cuboctahedra, corners with twelve LiLi6Mg6 cuboctahedra, edges with three equivalent LiLi8Mg4 cuboctahedra, edges with fifteen MgLi4Mg8 cuboctahedra, faces with six LiLi6Mg6 cuboctahedra, and faces with eight MgLi4Mg8 cuboctahedra. There are four shorter (3.09 Å) and two longer (3.20 Å) Li–Li bond lengths. There are four shorter (3.08 Å) and two longer (3.09 Å) Li–Mg bond lengths. In the second Li site, Li is bonded to eight Li and four Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent MgLi4Mg8 cuboctahedra, corners with twelve LiLi6Mg6 cuboctahedra, edges with three equivalent LiLi6Mg6 cuboctahedra, edges with eleven MgLi4Mg8 cuboctahedra, faces with six LiLi6Mg6 cuboctahedra, and faces with ten MgLi4Mg8 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.20 Å) Li–Li bond lengths. There are two shorter (3.07 Å) and two longer (3.10 Å) Li–Mg bond lengths. In the third Li site, Li is bonded in a 12-coordinate geometry to six Li and four Mg atoms. There are two shorter (3.03 Å) and two longer (3.06 Å) Li–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent MgLi4Mg8 cuboctahedra, corners with twelve LiLi6Mg6 cuboctahedra, edges with four equivalent MgLi4Mg8 cuboctahedra, edges with six LiLi6Mg6 cuboctahedra, faces with four LiLi6Mg6 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.20 Å. In the second Mg site, Mg is bonded to six Li and six Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with twelve MgLi4Mg8 cuboctahedra, edges with three equivalent MgLi4Mg8 cuboctahedra, edges with twelve LiLi8Mg4 cuboctahedra, faces with six LiLi6Mg6 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to four Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with twelve MgLi4Mg8 cuboctahedra, edges with seven MgLi4Mg8 cuboctahedra, edges with eight equivalent LiLi6Mg6 cuboctahedra, faces with eight LiLi6Mg6 cuboctahedra, and faces with ten MgLi4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å.
DOI: 10.17188/1723634
title: Materials Data on KEu(CO3)2 by Materials Project

description: KEu(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.33 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.61 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Eu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Eu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Eu3+, and one C4+ atom.
DOI: 10.17188/1723635
title: Materials Data on CsDyBr3 by Materials Project

description: CsDyBr3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent DyBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.80–4.27 Å. Dy is bonded to six Br atoms to form DyBr6 octahedra that share corners with six equivalent DyBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.85 Å) and two longer (2.86 Å) Dy–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Dy atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to four equivalent Cs and two equivalent Dy atoms.
DOI: 10.17188/1723636
title: Materials Data on Rb3H(SeO4)2 by Materials Project

description: Rb3H(SeO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.58 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.53 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.41 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.72 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one Se6+ atom.
DOI: 10.17188/1723637
title: Materials Data on TaWO7 by Materials Project

description: (TaWO6)2O2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of four water molecules and one TaWO6 framework. In the TaWO6 framework, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ta–O bond length. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There is four shorter (1.92 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Ta and one W atom.
DOI: 10.17188/1723638
title: Materials Data on LiGaPO5 by Materials Project

description: LiGaPO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to five O atoms to form distorted LiO5 square pyramids that share corners with two equivalent GaO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent GaO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.98–2.22 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent LiO5 square pyramids, and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ga–O bond distances ranging from 1.94–2.03 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ga–O bond distances ranging from 1.94–2.05 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four GaO6 octahedra, corners with two equivalent LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one P atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Ga, and one P atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Li, one Ga, and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Li and two Ga atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ga, and one P atom.
DOI: 10.17188/1723640
title: Materials Data on In3Ag by Materials Project

description: AgIn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag is bonded to twelve equivalent In atoms to form AgIn12 cuboctahedra that share corners with six equivalent AgIn12 cuboctahedra, corners with twelve equivalent InIn8Ag4 cuboctahedra, edges with eighteen equivalent InIn8Ag4 cuboctahedra, faces with eight equivalent AgIn12 cuboctahedra, and faces with twelve equivalent InIn8Ag4 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.29 Å) Ag–In bond lengths. In is bonded to four equivalent Ag and eight equivalent In atoms to form InIn8Ag4 cuboctahedra that share corners with four equivalent AgIn12 cuboctahedra, corners with fourteen equivalent InIn8Ag4 cuboctahedra, edges with six equivalent AgIn12 cuboctahedra, edges with twelve equivalent InIn8Ag4 cuboctahedra, faces with four equivalent AgIn12 cuboctahedra, and faces with sixteen equivalent InIn8Ag4 cuboctahedra. There are a spread of In–In bond distances ranging from 3.19–3.38 Å.
DOI: 10.17188/1723641
title: Materials Data on Ga41Mo8 by Materials Project

description: Mo8Ga41 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.71 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.63–3.01 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted hexagonal bipyramidal geometry to two equivalent Mo and six equivalent Ga atoms. All Ga–Ga bond lengths are 2.81 Å. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.01 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.00 Å. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. In the ninth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms.
DOI: 10.17188/1723642
title: Materials Data on Cs2Hf(WO4)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: 10.17188/1723643
title: Materials Data on Li3BiN2 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