cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752687
title: Materials Data on K2GeB4O11 by Materials Project

description: K2B4GeO11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.69–3.22 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–3.29 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one B, and one Ge atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two K, one B, and one Ge atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one B, and one Ge atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two K and two B atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to one K and one O atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one B, and one Ge atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two K and two B atoms.
DOI: 10.17188/1752688
title: Materials Data on Pb3(SO6)2 by Materials Project

description: Pb3(SO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.81 Å. In the second Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.83 Å. In the third Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.88 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Pb4+ and three O2- atoms. There are a spread of O–O bond distances ranging from 2.13–2.19 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb4+ and three O2- atoms. There are one shorter (2.07 Å) and one longer (2.14 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb4+ and three O2- atoms. The O–O bond length is 2.09 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Pb4+ and three O2- atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom.
DOI: 10.17188/1752690
title: Materials Data on Sr(Ag2Sb)2 by Materials Project

description: SrAg4Sb2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Sb3- atoms to form edge-sharing SrSb6 octahedra. All Sr–Sb bond lengths are 3.44 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to six Ag1+ and four equivalent Sb3- atoms. There are three shorter (2.97 Å) and three longer (3.05 Å) Ag–Ag bond lengths. There are one shorter (2.86 Å) and three longer (3.21 Å) Ag–Sb bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent Ag1+ and three equivalent Sb3- atoms. All Ag–Sb bond lengths are 2.84 Å. Sb3- is bonded in a 10-coordinate geometry to three equivalent Sr2+ and seven Ag1+ atoms.
DOI: 10.17188/1752692
title: Materials Data on Ba3(ClO)2 by Materials Project

description: Ba3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing BaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 60°. Both Ba–O bond lengths are 2.57 Å. There are two shorter (3.20 Å) and two longer (3.23 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.62 Å. There are one shorter (3.24 Å) and one longer (3.56 Å) Ba–Cl bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.
DOI: 10.17188/1752693
title: Materials Data on Al3Ge by Materials Project

description: Al3Ge is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to eight Al and four equivalent Ge atoms to form distorted AlAl8Ge4 cuboctahedra that share corners with twelve equivalent AlAl8Ge4 cuboctahedra, edges with eight equivalent GeAl12 cuboctahedra, edges with sixteen AlAl8Ge4 cuboctahedra, faces with four equivalent GeAl12 cuboctahedra, and faces with fourteen AlAl8Ge4 cuboctahedra. There are four shorter (2.89 Å) and four longer (2.90 Å) Al–Al bond lengths. All Al–Ge bond lengths are 2.89 Å. In the second Al site, Al is bonded to eight equivalent Al and four equivalent Ge atoms to form AlAl8Ge4 cuboctahedra that share corners with four equivalent AlAl8Ge4 cuboctahedra, corners with eight equivalent GeAl12 cuboctahedra, edges with twenty-four AlAl8Ge4 cuboctahedra, faces with six equivalent GeAl12 cuboctahedra, and faces with twelve AlAl8Ge4 cuboctahedra. All Al–Ge bond lengths are 2.90 Å. Ge is bonded to twelve Al atoms to form GeAl12 cuboctahedra that share corners with four equivalent GeAl12 cuboctahedra, corners with eight equivalent AlAl8Ge4 cuboctahedra, edges with eight equivalent GeAl12 cuboctahedra, edges with sixteen equivalent AlAl8Ge4 cuboctahedra, faces with four equivalent GeAl12 cuboctahedra, and faces with fourteen AlAl8Ge4 cuboctahedra.
DOI: 10.17188/1752694
title: Materials Data on LiNiPO4 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: 10.17188/1752695
title: Materials Data on Na3Rh by Materials Project

description: Na3Rh crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted bent 120 degrees geometry to two equivalent Rh atoms. There are one shorter (2.92 Å) and one longer (3.01 Å) Na–Rh bond lengths. In the second Na site, Na is bonded in a distorted trigonal planar geometry to three equivalent Rh atoms. There are one shorter (2.94 Å) and two longer (2.98 Å) Na–Rh bond lengths. In the third Na site, Na is bonded in a distorted trigonal planar geometry to three equivalent Rh atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) Na–Rh bond lengths. Rh is bonded in a 8-coordinate geometry to eight Na atoms.
DOI: 10.17188/1752696
title: Materials Data on Li2CoP2O7 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: 10.17188/1752697
title: Materials Data on SnSe by Materials Project

description: SnSe crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four SnSe ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded in a bent 120 degrees geometry to two equivalent Se2- atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Sn–Se bond lengths. Se2- is bonded in a linear geometry to two equivalent Sn2+ atoms.
DOI: 10.17188/1752698
title: Materials Data on LiVOF3 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: 10.17188/1752700
title: Materials Data on ZnCu2SnTe4 by Materials Project

description: Cu2ZnSnTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent ZnTe4 tetrahedra, and corners with four equivalent SnTe4 tetrahedra. All Cu–Te bond lengths are 2.59 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent SnTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Zn–Te bond lengths are 2.69 Å. Sn4+ is bonded to four equivalent Te2- atoms to form SnTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Sn–Te bond lengths are 2.84 Å. Te2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing TeZnCu2Sn tetrahedra.
DOI: 10.17188/1752701
title: Materials Data on Li5Ti2Co3O10 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: 10.17188/1752703
title: Materials Data on KMnIO6 by Materials Project

description: KMnO6I crystallizes in the trigonal P312 space group. The structure is three-dimensional. K is bonded to six equivalent O atoms to form distorted KO6 octahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All K–O bond lengths are 2.79 Å. Mn is bonded to six equivalent O atoms to form MnO6 octahedra that share corners with six equivalent KO6 octahedra and edges with three equivalent IO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Mn–O bond lengths are 1.95 Å. O is bonded in a distorted trigonal planar geometry to one K, one Mn, and one I atom. The O–I bond length is 1.92 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent KO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°.
DOI: 10.17188/1752704
title: Materials Data on Na2CaC2O3 by Materials Project

description: Na2CaCO3C crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of four methane molecules and two Na2CaCO3 sheets oriented in the (0, 0, 1) direction. In each Na2CaCO3 sheet, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.35 Å) and two longer (2.43 Å) Na–O bond lengths. Ca2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.55–2.59 Å. C1+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Ca2+, and one C1+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, two equivalent Ca2+, and one C1+ atom to form distorted corner-sharing ONa2Ca2C trigonal bipyramids.
DOI: 10.17188/1752705
title: Materials Data on NaZrNb(PO4)3 by Materials Project

description: NaZrNb(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.59 Å) Na–O bond lengths. Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.12 Å) Zr–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.10 Å) Nb–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom.
DOI: 10.17188/1752706
title: Materials Data on Ca2Mg by Materials Project

description: Ca2Mg crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form a mixture of edge, corner, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.74 Å) and six longer (3.94 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.52 Å. Mg is bonded in a 6-coordinate geometry to three equivalent Ca and three equivalent Mg atoms. All Mg–Mg bond lengths are 3.32 Å.
DOI: 10.17188/1752707
title: Materials Data on Co2(CN2)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: 10.17188/1752709
title: Materials Data on Sm(Fe5Si)2 by Materials Project

description: Sm(Fe5Si)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.19 Å. All Sm–Si bond lengths are 3.15 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Sm, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.94 Å. Both Fe–Si bond lengths are 2.55 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four equivalent SiSm2Fe8Si2 cuboctahedra, corners with fourteen FeSm2Fe10 cuboctahedra, edges with four equivalent FeSm2Fe8Si2 cuboctahedra, edges with four equivalent SiSm2Fe8Si2 cuboctahedra, faces with four equivalent SiSm2Fe8Si2 cuboctahedra, and faces with ten FeSm2Fe10 cuboctahedra. There are two shorter (2.40 Å) and four longer (2.41 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share corners with four equivalent SiSm2Fe8Si2 cuboctahedra, corners with fourteen FeSm2Fe10 cuboctahedra, edges with two equivalent SiSm2Fe8Si2 cuboctahedra, edges with five FeSm2Fe10 cuboctahedra, faces with four equivalent SiSm2Fe8Si2 cuboctahedra, and faces with eleven FeSm2Fe10 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.66 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.40 Å. Si is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form distorted SiSm2Fe8Si2 cuboctahedra that share corners with six equivalent SiSm2Fe8Si2 cuboctahedra, corners with twelve FeSm2Fe10 cuboctahedra, edges with eight FeSm2Fe10 cuboctahedra, faces with two equivalent SiSm2Fe8Si2 cuboctahedra, and faces with twelve FeSm2Fe10 cuboctahedra. Both Si–Si bond lengths are 2.40 Å.
DOI: 10.17188/1752710
title: Materials Data on Cs3Ag2Sb3S8 by Materials Project

description: Cs3Ag2Sb3S8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.15 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.90 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.72–3.91 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share a cornercorner with one SbS4 tetrahedra, corners with three equivalent AgS4 tetrahedra, and edges with two equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.85 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.52 Å) and two longer (2.54 Å) Sb–S bond lengths. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.53 Å) Sb–S bond lengths. In the third Sb+3.67+ site, Sb+3.67+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.35–2.38 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+, four equivalent Ag1+, and one Sb+3.67+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Sb+3.67+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Cs1+, two equivalent Ag1+, and one Sb+3.67+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Ag1+, and one Sb+3.67+ atom. In the fifth S2- site, S2- is bonded to four Cs1+ and one Sb+3.67+ atom to form a mixture of distorted corner and edge-sharing SCs4Sb square pyramids. In the sixth S2- site, S2- is bonded to four Cs1+ and one Sb+3.67+ atom to form a mixture of distorted corner and edge-sharing SCs4Sb square pyramids.
DOI: 10.17188/1752711
title: Materials Data on Ba3ErMn2O9 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: 10.17188/1752713
title: Materials Data on Mn7V(PO4)12 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: 10.17188/1752714
title: Materials Data on NaHf6(NCl)6 by Materials Project

description: NaHf6(NCl)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six Cl atoms. All Na–Cl bond lengths are 2.77 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Hf–N bond lengths. All Hf–Cl bond lengths are 2.83 Å. In the second Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Hf–N bond lengths. All Hf–Cl bond lengths are 2.84 Å. There are two inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form a mixture of corner and edge-sharing NHf4 trigonal pyramids. In the second N site, N is bonded to four Hf atoms to form a mixture of corner and edge-sharing NHf4 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms.
DOI: 10.17188/1752715
title: Materials Data on CeHf2F11 by Materials Project

description: CeHf2F11 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Ce–F bond lengths. Hf4+ is bonded to seven F1- atoms to form distorted corner-sharing HfF7 pentagonal bipyramids. There are a spread of Hf–F bond distances ranging from 2.03–2.10 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one Hf4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one Hf4+ atom.