cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685729
title: Materials Data on KPO4 by Materials Project

description: KPO4 is Zircon structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.78 Å) and four longer (2.98 Å) K–O bond lengths. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.54 Å. O is bonded in a distorted single-bond geometry to two equivalent K and one P atom.
DOI: 10.17188/1685731
title: Materials Data on Li6MnFe5(BO3)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: 10.17188/1685733
title: Materials Data on LiFeO2 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: 10.17188/1685734
title: Materials Data on Yb2Sn2Au3 by Materials Project

description: Yb2Au3Sn2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to seven Au and six Sn atoms. There are a spread of Yb–Au bond distances ranging from 3.02–3.43 Å. There are three shorter (3.29 Å) and three longer (3.58 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded to six equivalent Au and six equivalent Sn atoms to form distorted face-sharing YbSn6Au6 cuboctahedra. All Yb–Au bond lengths are 3.26 Å. All Yb–Sn bond lengths are 3.40 Å. In the third Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight Au and six equivalent Sn atoms. There are six shorter (3.00 Å) and two longer (3.08 Å) Yb–Au bond lengths. All Yb–Sn bond lengths are 3.42 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a body-centered cubic geometry to four Yb and four Sn atoms. There are one shorter (2.89 Å) and three longer (3.00 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to six Yb and three equivalent Sn atoms. All Au–Sn bond lengths are 2.80 Å. In the third Au site, Au is bonded in a body-centered cubic geometry to four Yb and four equivalent Sn atoms. There are three shorter (2.93 Å) and one longer (3.09 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six Yb and four Au atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to six Yb and seven Au atoms.
DOI: 10.17188/1685735
title: Materials Data on MgAl by Materials Project

description: MgAl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Al atoms to form MgMg6Al6 cuboctahedra that share corners with twelve MgMg6Al6 cuboctahedra, edges with twelve MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent MgMg6Al6 cuboctahedra, and faces with twelve AlMg6Al6 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–Al bond lengths are 3.04 Å. In the second Mg site, Mg is bonded to ten equivalent Mg and six equivalent Al atoms to form MgMg10Al6 cuboctahedra that share corners with ten equivalent AlMg6Al6 cuboctahedra, corners with twelve MgMg6Al6 cuboctahedra, edges with eight equivalent AlMg6Al6 cuboctahedra, edges with sixteen MgMg6Al6 cuboctahedra, faces with sixteen equivalent MgMg10Al6 cuboctahedra, and faces with eighteen equivalent AlMg6Al6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–5.98 Å. All Mg–Al bond lengths are 3.04 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Mg and six equivalent Al atoms to form AlMg6Al6 cuboctahedra that share corners with twelve AlMg6Al6 cuboctahedra, edges with twelve equivalent MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent AlMg6Al6 cuboctahedra, and faces with twelve equivalent MgMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.99 Å. In the second Al site, Al is bonded to six Mg and six equivalent Al atoms to form AlMg6Al6 cuboctahedra that share corners with five equivalent MgMg10Al6 cuboctahedra, corners with twelve AlMg6Al6 cuboctahedra, edges with ten MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent AlMg6Al6 cuboctahedra, and faces with fifteen MgMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.99 Å.
DOI: 10.17188/1685736
title: Materials Data on VPO5 by Materials Project

description: VOPO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of V–O bond distances ranging from 1.83–1.93 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.
DOI: 10.17188/1685737
title: Materials Data on YSi3Ir by Materials Project

description: YIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.33 Å) and one longer (3.40 Å) Y–Ir bond lengths. There are a spread of Y–Si bond distances ranging from 3.08–3.35 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Y and five Si atoms. There are one shorter (2.33 Å) and four longer (2.37 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Y, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.56 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Y, two equivalent Ir, and two equivalent Si atoms.
DOI: 10.17188/1685739
title: Materials Data on Er6FeSb2 by Materials Project

description: Er6FeSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Sb atoms. Both Er–Fe bond lengths are 2.81 Å. Both Er–Sb bond lengths are 3.19 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Er–Fe bond length is 3.20 Å. All Er–Sb bond lengths are 3.24 Å. Fe is bonded in a 9-coordinate geometry to nine Er atoms. Sb is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1685740
title: Materials Data on Tb7RhBr12 by Materials Project

description: Tb7RhBr12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to one Rh and five Br atoms to form a mixture of corner and edge-sharing TbRhBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Tb–Rh bond length is 2.68 Å. There are a spread of Tb–Br bond distances ranging from 2.91–3.14 Å. In the second Tb site, Tb is bonded to six equivalent Br atoms to form edge-sharing TbBr6 octahedra. All Tb–Br bond lengths are 2.83 Å. Rh is bonded in an octahedral geometry to six equivalent Tb atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a T-shaped geometry to three equivalent Tb atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms.
DOI: 10.17188/1685741
title: Materials Data on BaTiMn2(SiO5)2 by Materials Project

description: BaTiMn2(SiO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.84 Å) and three longer (2.88 Å) Ba–O bond lengths. Ti4+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with four equivalent SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.73–1.95 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.29 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.29 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra, corners with two equivalent TiO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Si4+ atom.
DOI: 10.17188/1685742
title: Materials Data on Li3NiOF3 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: 10.17188/1685743
title: Materials Data on PuNp3 by Materials Project

description: PuNp3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded in a distorted body-centered cubic geometry to fourteen Np atoms. There are eight shorter (2.82 Å) and six longer (3.26 Å) Pu–Np bond lengths. There are two inequivalent Np sites. In the first Np site, Np is bonded in a distorted body-centered cubic geometry to four equivalent Pu and four equivalent Np atoms. All Np–Np bond lengths are 2.82 Å. In the second Np site, Np is bonded in a 8-coordinate geometry to six equivalent Pu and eight equivalent Np atoms.
DOI: 10.17188/1685744
title: Materials Data on TiCuNi2 by Materials Project

description: TiNi2Cu is beta Cu3Ti-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ni and four equivalent Cu atoms to form TiCu4Ni8 cuboctahedra that share corners with four equivalent TiCu4Ni8 cuboctahedra, corners with eight equivalent CuTi4Ni8 cuboctahedra, edges with eight equivalent TiCu4Ni8 cuboctahedra, edges with sixteen equivalent NiTi4Cu4Ni4 cuboctahedra, faces with four equivalent TiCu4Ni8 cuboctahedra, faces with six equivalent CuTi4Ni8 cuboctahedra, and faces with eight equivalent NiTi4Cu4Ni4 cuboctahedra. All Ti–Ni bond lengths are 2.56 Å. All Ti–Cu bond lengths are 2.60 Å. Ni is bonded to four equivalent Ti, four equivalent Ni, and four equivalent Cu atoms to form distorted NiTi4Cu4Ni4 cuboctahedra that share corners with twelve equivalent NiTi4Cu4Ni4 cuboctahedra, edges with eight equivalent TiCu4Ni8 cuboctahedra, edges with eight equivalent NiTi4Cu4Ni4 cuboctahedra, edges with eight equivalent CuTi4Ni8 cuboctahedra, faces with four equivalent TiCu4Ni8 cuboctahedra, faces with four equivalent CuTi4Ni8 cuboctahedra, and faces with ten equivalent NiTi4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.60 Å. All Ni–Cu bond lengths are 2.56 Å. Cu is bonded to four equivalent Ti and eight equivalent Ni atoms to form CuTi4Ni8 cuboctahedra that share corners with four equivalent CuTi4Ni8 cuboctahedra, corners with eight equivalent TiCu4Ni8 cuboctahedra, edges with eight equivalent CuTi4Ni8 cuboctahedra, edges with sixteen equivalent NiTi4Cu4Ni4 cuboctahedra, faces with four equivalent CuTi4Ni8 cuboctahedra, faces with six equivalent TiCu4Ni8 cuboctahedra, and faces with eight equivalent NiTi4Cu4Ni4 cuboctahedra.
DOI: 10.17188/1685745
title: Materials Data on MgGa3 by Materials Project

description: MgGa3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.91–3.06 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted water-like geometry to two equivalent Mg and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.92 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mg and six Ga atoms.
DOI: 10.17188/1685746
title: Materials Data on SmGa3Ag by Materials Project

description: SmAgGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Ag and twelve Ga atoms. All Sm–Ag bond lengths are 3.47 Å. There are eight shorter (3.26 Å) and four longer (3.47 Å) Sm–Ga bond lengths. Ag is bonded to four equivalent Sm and eight Ga atoms to form distorted AgSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Ag4 cuboctahedra, corners with twelve equivalent AgSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Ag4 cuboctahedra, faces with four equivalent AgSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Ag4 cuboctahedra. There are four shorter (2.62 Å) and four longer (3.02 Å) Ag–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Sm, four equivalent Ag, and four equivalent Ga atoms to form GaSm4Ga4Ag4 cuboctahedra that share corners with four equivalent AgSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Ag4 cuboctahedra, edges with two equivalent AgSm4Ga8 cuboctahedra, faces with four equivalent AgSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Ag4 cuboctahedra. All Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, two equivalent Ag, and three Ga atoms. The Ga–Ga bond length is 2.45 Å.
DOI: 10.17188/1685747
title: Materials Data on Rb2NaHg by Materials Project

description: Rb2NaHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rb2NaHg ribbons oriented in the (0, 1, 0) direction. Rb is bonded in a linear geometry to one Na and one Hg atom. The Rb–Na bond length is 3.88 Å. The Rb–Hg bond length is 3.88 Å. Na is bonded in a linear geometry to two equivalent Rb atoms. Hg is bonded in a linear geometry to two equivalent Rb atoms.
DOI: 10.17188/1685748
title: Materials Data on Li4MnFe2(BO3)4 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: 10.17188/1685749
title: Materials Data on Cs2KLaCl6 by Materials Project

description: Cs2KLaCl6 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 KCl6 octahedra, and faces with four equivalent LaCl6 octahedra. All Cs–Cl bond lengths are 4.11 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent LaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.78 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one La3+ atom.
DOI: 10.17188/1685750
title: Materials Data on Ta2Co3Si by Materials Project

description: Ta2Co3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, nine equivalent Co, and three equivalent Si atoms. There are one shorter (2.88 Å) and three longer (2.94 Å) Ta–Ta bond lengths. There are three shorter (2.72 Å) and six longer (2.82 Å) Ta–Co bond lengths. All Ta–Si bond lengths are 2.84 Å. Co is bonded to six equivalent Ta, four equivalent Co, and two equivalent Si atoms to form CoTa6Co4Si2 cuboctahedra that share corners with four equivalent SiTa6Co6 cuboctahedra, corners with fourteen equivalent CoTa6Co4Si2 cuboctahedra, edges with six equivalent CoTa6Co4Si2 cuboctahedra, faces with six equivalent SiTa6Co6 cuboctahedra, and faces with twelve equivalent CoTa6Co4Si2 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.47 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.37 Å. Si is bonded to six equivalent Ta and six equivalent Co atoms to form SiTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa6Co4Si2 cuboctahedra, edges with six equivalent SiTa6Co6 cuboctahedra, faces with two equivalent SiTa6Co6 cuboctahedra, and faces with eighteen equivalent CoTa6Co4Si2 cuboctahedra.
DOI: 10.17188/1685751
title: Materials Data on CuBiO3 by Materials Project

description: CuBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.93 Å. Bi5+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Bi–O bond lengths are 2.72 Å. O2- is bonded in a distorted linear geometry to two equivalent Cu1+ and four equivalent Bi5+ atoms.
DOI: 10.17188/1685752
title: Materials Data on Rb2YAuCl6 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: 10.17188/1685754
title: Materials Data on AlNi4Ge by Materials Project

description: AlGeNi4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to one Al and four equivalent Ge atoms. The Ni–Al bond length is 2.49 Å. There are two shorter (2.41 Å) and two longer (2.69 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent Al and one Ge atom. There are two shorter (2.45 Å) and two longer (2.57 Å) Ni–Al bond lengths. The Ni–Ge bond length is 2.47 Å. In the third Ni site, Ni is bonded in a 5-coordinate geometry to three equivalent Al and two equivalent Ge atoms. There are two shorter (2.41 Å) and one longer (2.65 Å) Ni–Al bond lengths. Both Ni–Ge bond lengths are 2.38 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Al and three equivalent Ge atoms. Both Ni–Al bond lengths are 2.44 Å. There are a spread of Ni–Ge bond distances ranging from 2.40–2.64 Å. Al is bonded in a 10-coordinate geometry to ten Ni atoms. Ge is bonded in a 10-coordinate geometry to ten Ni atoms.
DOI: 10.17188/1685755
title: Materials Data on Zr2MnOs by Materials Project

description: Zr2MnOs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2MnOs ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Mn and one Os atom. The Zr–Mn bond length is 2.50 Å. The Zr–Os bond length is 2.33 Å. Mn is bonded in a linear geometry to two equivalent Zr atoms. Os is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1685758
title: Materials Data on YNp3 by Materials Project

description: Np3Y is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to eight equivalent Np and four equivalent Y atoms to form NpY4Np8 cuboctahedra that share corners with twelve equivalent NpY4Np8 cuboctahedra, edges with eight equivalent YNp12 cuboctahedra, edges with sixteen equivalent NpY4Np8 cuboctahedra, faces with four equivalent YNp12 cuboctahedra, and faces with fourteen equivalent NpY4Np8 cuboctahedra. All Np–Np bond lengths are 3.30 Å. All Np–Y bond lengths are 3.30 Å. Y is bonded to twelve equivalent Np atoms to form YNp12 cuboctahedra that share corners with twelve equivalent YNp12 cuboctahedra, edges with twenty-four equivalent NpY4Np8 cuboctahedra, faces with six equivalent YNp12 cuboctahedra, and faces with twelve equivalent NpY4Np8 cuboctahedra.
DOI: 10.17188/1685759
title: Materials Data on SrZrF6 by Materials Project

description: SrZrF6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.94 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.06 Å) and four longer (2.26 Å) Zr–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Sr2+ and two equivalent Zr4+ atoms.