cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675577
title: Materials Data on Ho4Ge8Rh by Materials Project

description: Ho4RhGe8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.92–3.25 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.97–3.15 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Ho–Rh bond lengths are 3.21 Å. There are a spread of Ho–Ge bond distances ranging from 3.07–3.48 Å. In the fourth Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 3.00–3.27 Å. Rh is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.43–2.49 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Ho, one Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to six Ho and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to four Ho and two equivalent Rh atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Ho and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.89 Å. In the seventh Ge site, Ge is bonded in a distorted rectangular see-saw-like geometry to four Ho and two equivalent Rh atoms. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to four Ho and four equivalent Ge atoms.
DOI: 10.17188/1675579
title: Materials Data on Mg3Ga by Materials Project

description: Mg3Ga is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Ga atoms to form distorted MgMg8Ga4 cuboctahedra that share corners with four equivalent GaMg12 cuboctahedra, corners with fourteen equivalent MgMg8Ga4 cuboctahedra, edges with six equivalent GaMg12 cuboctahedra, edges with twelve equivalent MgMg8Ga4 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Ga4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.14 Å. There are two shorter (3.04 Å) and two longer (3.10 Å) Mg–Ga bond lengths. Ga is bonded to twelve equivalent Mg atoms to form GaMg12 cuboctahedra that share corners with six equivalent GaMg12 cuboctahedra, corners with twelve equivalent MgMg8Ga4 cuboctahedra, edges with eighteen equivalent MgMg8Ga4 cuboctahedra, faces with eight equivalent GaMg12 cuboctahedra, and faces with twelve equivalent MgMg8Ga4 cuboctahedra.
DOI: 10.17188/1675580
title: Materials Data on Ga2Cu(SO)2 by Materials Project

description: CuGa2(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded to two equivalent S2- and four equivalent O2- atoms to form CuS2O4 octahedra that share corners with four equivalent CuS2O4 octahedra and corners with eight equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–S bond lengths are 2.46 Å. All Cu–O bond lengths are 2.03 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent CuS2O4 octahedra, corners with four equivalent GaS4 tetrahedra, and edges with four equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ga–S bond lengths are 2.41 Å. S2- is bonded in a 5-coordinate geometry to one Cu2+ and four equivalent Ga3+ atoms. O2- is bonded in a linear geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1675581
title: Materials Data on U2NiC3 by Materials Project

description: U2NiC3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 6-coordinate geometry to eight C4- atoms. There are a spread of U–C bond distances ranging from 2.34–2.73 Å. In the second U5+ site, U5+ is bonded in a 5-coordinate geometry to eight C4- atoms. There are a spread of U–C bond distances ranging from 2.33–3.02 Å. Ni2+ is bonded to four C4- atoms to form NiC4 tetrahedra that share corners with two equivalent CU5C octahedra and corners with four equivalent NiC4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Ni–C bond distances ranging from 2.05–2.50 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 2-coordinate geometry to six U5+, two equivalent Ni2+, and one C4- atom. The C–C bond length is 1.46 Å. In the second C4- site, C4- is bonded to five U5+ and one C4- atom to form CU5C octahedra that share corners with two equivalent NiC4 tetrahedra and edges with four equivalent CU5C octahedra. In the third C4- site, C4- is bonded in a 6-coordinate geometry to five U5+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1675582
title: Materials Data on Mg2GaPd by Materials Project

description: Mg2PdGa 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 four equivalent Pd and four equivalent Ga atoms. All Mg–Pd bond lengths are 2.83 Å. All Mg–Ga bond lengths are 2.83 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1675583
title: Materials Data on Li5Mn5(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: 10.17188/1675584
title: Materials Data on CrB4Mo by Materials Project

description: MoCrB4 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mo3+ is bonded to twelve equivalent B+1.50- atoms to form MoB12 cuboctahedra that share edges with four equivalent CrB12 cuboctahedra, edges with eight equivalent MoB12 cuboctahedra, faces with two equivalent MoB12 cuboctahedra, and faces with six equivalent CrB12 cuboctahedra. There are four shorter (2.33 Å) and eight longer (2.37 Å) Mo–B bond lengths. Cr3+ is bonded to twelve equivalent B+1.50- atoms to form CrB12 cuboctahedra that share edges with four equivalent MoB12 cuboctahedra, edges with eight equivalent CrB12 cuboctahedra, faces with two equivalent CrB12 cuboctahedra, and faces with six equivalent MoB12 cuboctahedra. There are eight shorter (2.33 Å) and four longer (2.37 Å) Cr–B bond lengths. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Mo3+, three equivalent Cr3+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.74 Å.
DOI: 10.17188/1675585
title: Materials Data on CsH2SNO3 by Materials Project

description: CsNH2SO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Cs–H bond length is 3.39 Å. There are a spread of Cs–O bond distances ranging from 3.16–3.52 Å. N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one S2- atom.
DOI: 10.17188/1675586
title: Materials Data on MnCu2SiSe4 by Materials Project

description: MnCu2SiSe4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent SiSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.51–2.58 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent SiSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.47 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.31–2.33 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Mn2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SeMnCu2Si tetrahedra. In the second Se2- site, Se2- is bonded to one Mn2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SeMnCu2Si tetrahedra. In the third Se2- site, Se2- is bonded to one Mn2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SeMnCu2Si tetrahedra.
DOI: 10.17188/1675588
title: Materials Data on LiV2(OF)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: 10.17188/1675589
title: Materials Data on Th3Sn13Ru4 by Materials Project

description: Th3Ru4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All Th–Ru bond lengths are 3.58 Å. There are four shorter (3.54 Å) and eight longer (3.57 Å) Th–Sn bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Th and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.77 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Th, two equivalent Ru, and one Sn atom. The Sn–Sn bond length is 3.46 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1675590
title: Materials Data on Li4MnFe3(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: 10.17188/1675591
title: Materials Data on Zn2FeWO6 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: 10.17188/1675592
title: Materials Data on CoSiO4 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: 10.17188/1675593
title: Materials Data on LaCl3O7 by Materials Project

description: LaO7Cl3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LaO7Cl3 sheet oriented in the (1, 0, 0) direction. La is bonded in a 8-coordinate geometry to seven O and one Cl atom. There are a spread of La–O bond distances ranging from 2.17–3.00 Å. The La–Cl bond length is 3.16 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.54 Å. In the second O site, O is bonded in a distorted L-shaped geometry to one La and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a 2-coordinate geometry to one La and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one La and one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.55 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.66 Å. In the seventh O site, O is bonded in a distorted linear geometry to one La and one Cl atom. The O–Cl bond length is 1.66 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to one La and one O atom. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms.
DOI: 10.17188/1675594
title: Materials Data on H3NCl by Materials Project

description: NH3Cl crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of two NH3Cl frameworks. N2- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms. All N–H bond lengths are 1.06 Å. H1+ is bonded in a single-bond geometry to one N2- and one Cl1- atom. The H–Cl bond length is 2.03 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms.
DOI: 10.17188/1675595
title: Materials Data on Li2V(CO3)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
DOI: 10.17188/1675596
title: Materials Data on SrYbAl3SiN4O3 by Materials Project

description: SrYbAl3SiN4O3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent N3- and six equivalent O2- atoms to form SrN6O6 cuboctahedra that share corners with twelve equivalent SrN6O6 cuboctahedra, edges with three equivalent SiN4 tetrahedra, edges with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent YbN3O3 octahedra. All Sr–N bond lengths are 3.07 Å. There are three shorter (3.04 Å) and three longer (3.17 Å) Sr–O bond lengths. Yb3+ is bonded to three equivalent N3- and three equivalent O2- atoms to form YbN3O3 octahedra that share corners with three equivalent SiN4 tetrahedra, corners with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent SrN6O6 cuboctahedra. All Yb–N bond lengths are 2.37 Å. All Yb–O bond lengths are 2.33 Å. Al3+ is bonded to two N3- and two equivalent O2- atoms to form AlN2O2 tetrahedra that share corners with three equivalent YbN3O3 octahedra, corners with two equivalent SiN4 tetrahedra, corners with four equivalent AlN2O2 tetrahedra, and edges with three equivalent SrN6O6 cuboctahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.85 Å) and one longer (1.94 Å) Al–N bond length. Both Al–O bond lengths are 1.80 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YbN3O3 octahedra, corners with six equivalent AlN2O2 tetrahedra, and edges with three equivalent SrN6O6 cuboctahedra. The corner-sharing octahedral tilt angles are 56°. There is three shorter (1.71 Å) and one longer (1.82 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+, one Yb3+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a tetrahedral geometry to three equivalent Al3+ and one Si4+ atom. O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+, one Yb3+, and two equivalent Al3+ atoms.
DOI: 10.17188/1675597
title: Materials Data on Yb(ZnGe)2 by Materials Project

description: Yb(ZnGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Ge atoms. All Yb–Zn bond lengths are 3.45 Å. All Yb–Ge bond lengths are 3.23 Å. Zn is bonded to four equivalent Yb and four equivalent Ge atoms to form a mixture of edge, face, and corner-sharing ZnYb4Ge4 tetrahedra. All Zn–Ge bond lengths are 2.58 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.49 Å.
DOI: 10.17188/1675598
title: Materials Data on Sc5Si3 by Materials Project

description: Sc5Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded in a trigonal planar geometry to three Si4- atoms. All Sc–Si bond lengths are 2.64 Å. In the second Sc+2.40+ site, Sc+2.40+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–3.14 Å. In the third Sc+2.40+ site, Sc+2.40+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–3.13 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 7-coordinate geometry to seven Sc+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to seven Sc+2.40+ atoms.
DOI: 10.17188/1675599
title: Materials Data on LuGePd2 by Materials Project

description: LuPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ge atoms. There are a spread of Lu–Pd bond distances ranging from 3.03–3.11 Å. There are a spread of Lu–Ge bond distances ranging from 2.94–3.02 Å. Pd is bonded in a 7-coordinate geometry to four equivalent Lu and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.52–2.64 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Pd atoms.
DOI: 10.17188/1675601
title: Materials Data on CsPbBr3 by Materials Project

description: CsPbBr3 is Ilmenite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.89–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are four shorter (3.89 Å) and two longer (4.00 Å) Cs–Br bond lengths. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Pb–Br bond distances ranging from 3.01–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to two Cs1+ and two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded to two equivalent Cs1+ and two equivalent Pb2+ atoms to form distorted corner-sharing BrCs2Pb2 trigonal pyramids. In the fourth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1675602
title: Materials Data on LaGaO3 by Materials Project

description: LaGaO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.85 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1675603
title: Materials Data on Li3MnF5 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: 10.17188/1675604
title: Materials Data on Na2Al2(GeO4)3 by Materials Project

description: Na2Al2(GeO4)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.55 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids, corners with four GeO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids, a cornercorner with one GeO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Ge–O bond distances ranging from 1.75–1.78 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.78 Å) Ge–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Ge atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Ge atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Al, and one Ge atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent Na atoms.
DOI: 10.17188/1675605
title: Materials Data on CsK2AlF6 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