cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713393
title: Materials Data on Pr3Bi4Pt3 by Materials Project

description: Pr3Pt3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Pt and eight equivalent Bi atoms. All Pr–Pt bond lengths are 3.12 Å. There are four shorter (3.49 Å) and four longer (3.56 Å) Pr–Bi bond lengths. Pt is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Bi atoms. All Pt–Bi bond lengths are 2.86 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Pt atoms.
DOI: 10.17188/1713395
title: Materials Data on ErB4(IrRh)2 by Materials Project

description: ErB4(IrRh)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Ir, six equivalent Rh, and twelve B atoms. There are two shorter (2.98 Å) and four longer (3.19 Å) Er–Ir bond lengths. There are two shorter (2.96 Å) and four longer (3.20 Å) Er–Rh bond lengths. There are a spread of Er–B bond distances ranging from 3.05–3.16 Å. Ir is bonded in a 5-coordinate geometry to three equivalent Er and five B atoms. There are four shorter (2.22 Å) and one longer (2.27 Å) Ir–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Er and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.24 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Er, three equivalent Ir, two equivalent Rh, and one B atom. The B–B bond length is 1.84 Å. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Er, two equivalent Ir, three equivalent Rh, and one B atom. The B–B bond length is 1.83 Å.
DOI: 10.17188/1713396
title: Materials Data on Mg2Ti by Materials Project

description: Mg2Ti is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg9Ti3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.15 Å. There are two shorter (3.15 Å) and one longer (3.24 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with eight TiMg8Ti4 cuboctahedra, edges with ten MgMg9Ti3 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg9Ti3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.10 Å. There are a spread of Mg–Ti bond distances ranging from 3.03–3.19 Å. In the third Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg9Ti3 cuboctahedra. There are two shorter (2.96 Å) and two longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.96–3.24 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg9Ti3 cuboctahedra. Both Mg–Mg bond lengths are 2.96 Å. All Mg–Ti bond lengths are 3.28 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg9Ti3 cuboctahedra, faces with five TiMg8Ti4 cuboctahedra, and faces with fifteen MgMg9Ti3 cuboctahedra. There are two shorter (2.74 Å) and two longer (2.96 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg9Ti3 cuboctahedra, faces with five TiMg8Ti4 cuboctahedra, and faces with fifteen MgMg9Ti3 cuboctahedra. Both Ti–Ti bond lengths are 2.96 Å.
DOI: 10.17188/1713397
title: Materials Data on CeCoSi3 by Materials Project

description: CeCoSi3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce3+ is bonded to twelve Si+1.33- atoms to form CeSi12 cuboctahedra that share corners with eight equivalent CeSi12 cuboctahedra, corners with eight equivalent SiCe4Co4Si4 cuboctahedra, edges with four equivalent CeSi12 cuboctahedra, edges with four equivalent SiCe4Co4Si4 cuboctahedra, edges with eight equivalent CoSi8 tetrahedra, faces with four equivalent CeSi12 cuboctahedra, and faces with four equivalent CoSi8 tetrahedra. There are eight shorter (3.05 Å) and four longer (3.19 Å) Ce–Si bond lengths. Co1+ is bonded to eight Si+1.33- atoms to form distorted CoSi8 tetrahedra that share corners with four equivalent CoSi8 tetrahedra, edges with four equivalent SiCe4Co4Si4 cuboctahedra, edges with eight equivalent CeSi12 cuboctahedra, faces with four equivalent CeSi12 cuboctahedra, and faces with four equivalent CoSi8 tetrahedra. There are four shorter (2.37 Å) and four longer (2.80 Å) Co–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Co1+, and three Si+1.33- atoms. There are two shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded to four equivalent Ce3+, four equivalent Co1+, and four equivalent Si+1.33- atoms to form distorted SiCe4Co4Si4 cuboctahedra that share corners with eight equivalent CeSi12 cuboctahedra, corners with twelve equivalent SiCe4Co4Si4 cuboctahedra, edges with four equivalent CeSi12 cuboctahedra, edges with four equivalent CoSi8 tetrahedra, and faces with four equivalent SiCe4Co4Si4 cuboctahedra.
DOI: 10.17188/1713398
title: Materials Data on MgBi by Materials Project

description: MgBi is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All Mg–Bi bond lengths are 3.16 Å. Bi is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1713399
title: Materials Data on LuCuS2 by Materials Project

description: LuCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with four equivalent LuS6 octahedra, corners with six equivalent CuS4 trigonal pyramids, edges with four equivalent LuS6 octahedra, and edges with three equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Lu–S bond distances ranging from 2.62–2.74 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with six equivalent LuS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with three equivalent LuS6 octahedra, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–67°. There are a spread of Cu–S bond distances ranging from 2.28–2.79 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Lu3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SLu3Cu3 octahedra.
DOI: 10.17188/1713401
title: Materials Data on MgTiNiS4 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: 10.17188/1713402
title: Materials Data on HfZrN2 by Materials Project

description: HfZrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Hf–N bond lengths are 2.24 Å. Zr2+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zr–N bond lengths are 2.34 Å. N3- is bonded to three equivalent Hf4+ and three equivalent Zr2+ atoms to form a mixture of edge and corner-sharing NHf3Zr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1713403
title: Materials Data on Li2CoNi(PO4)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: 10.17188/1713404
title: Materials Data on GaCuSnSe4 by Materials Project

description: CuGaSnSe4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All Ga–Se bond lengths are 2.47 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one Ga3+, and one Sn4+ atom.
DOI: 10.17188/1713405
title: Materials Data on K2CuI2O by Materials Project

description: K2CuOI2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent I1- atoms. Both K–O bond lengths are 2.67 Å. Both K–I bond lengths are 3.33 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Cu–I bond lengths are 2.67 Å. O2- is bonded in a square co-planar geometry to four equivalent K1+ atoms. I1- is bonded in a square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1713406
title: Materials Data on V2H15(NO4)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: 10.17188/1713408
title: Materials Data on Ta(MnB2)2 by Materials Project

description: Ta(MnB2)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ta5+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. There are eight shorter (2.39 Å) and four longer (2.47 Å) Ta–B bond lengths. Mn+3.50+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mn–B bond distances ranging from 2.14–2.26 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ta5+, two equivalent Mn+3.50+, and three B3- atoms. There is two shorter (1.80 Å) and one longer (1.88 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ta5+, five equivalent Mn+3.50+, and two equivalent B3- atoms.
DOI: 10.17188/1713409
title: Materials Data on DyPaO3 by Materials Project

description: PaDyO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa3+ is bonded to twelve equivalent O2- atoms to form PaO12 cuboctahedra that share corners with twelve equivalent PaO12 cuboctahedra, faces with six equivalent PaO12 cuboctahedra, and faces with eight equivalent DyO6 octahedra. All Pa–O bond lengths are 3.05 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent DyO6 octahedra and faces with eight equivalent PaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.15 Å. O2- is bonded in a linear geometry to four equivalent Pa3+ and two equivalent Dy3+ atoms.
DOI: 10.17188/1713410
title: Materials Data on Li(CoO2)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: 10.17188/1713411
title: Materials Data on Nd12(MnC3)5 by Materials Project

description: Nd12(MnC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a rectangular see-saw-like geometry to four C+3.07- atoms. All Nd–C bond lengths are 2.65 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted hexagonal planar geometry to six C+3.07- atoms. There are a spread of Nd–C bond distances ranging from 2.53–2.86 Å. In the third Nd3+ site, Nd3+ is bonded to eight C+3.07- atoms to form a mixture of distorted edge and corner-sharing NdC8 hexagonal bipyramids. There are a spread of Nd–C bond distances ranging from 2.66–2.87 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal planar geometry to three C+3.07- atoms. There is one shorter (1.81 Å) and two longer (1.90 Å) Mn–C bond length. In the second Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three equivalent C+3.07- atoms. All Mn–C bond lengths are 1.79 Å. There are four inequivalent C+3.07- sites. In the first C+3.07- site, C+3.07- is bonded in a 4-coordinate geometry to four Nd3+, one Mn2+, and one C+3.07- atom. The C–C bond length is 1.35 Å. In the second C+3.07- site, C+3.07- is bonded to four Nd3+ and two equivalent Mn2+ atoms to form CNd4Mn2 octahedra that share corners with four equivalent CNd4Mn2 octahedra and edges with four equivalent CNd5Mn octahedra. The corner-sharing octahedra tilt angles range from 7–38°. In the third C+3.07- site, C+3.07- is bonded in a 7-coordinate geometry to six Nd3+ and one C+3.07- atom. In the fourth C+3.07- site, C+3.07- is bonded to five Nd3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing CNd5Mn octahedra. The corner-sharing octahedra tilt angles range from 10–38°.
DOI: 10.17188/1713412
title: Materials Data on K(CrS2)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: 10.17188/1713413
title: Materials Data on VZnCo2 by Materials Project

description: VCo2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VCo2Zn ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to two equivalent Co atoms. Both V–Co bond lengths are 1.87 Å. Co is bonded in a linear geometry to one V and one Zn atom. The Co–Zn bond length is 2.50 Å. Zn is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1713415
title: Materials Data on FeOF 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: 10.17188/1713416
title: Materials Data on La5Cu6S7O4 by Materials Project

description: La5Cu6O4S7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to six S2- and two equivalent O2- atoms. There are a spread of La–S bond distances ranging from 2.97–3.24 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent S2- and four equivalent O2- atoms. Both La–S bond lengths are 3.20 Å. All La–O bond lengths are 2.38 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to three S2- and four O2- atoms. There are one shorter (3.05 Å) and two longer (3.22 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.34–2.44 Å. There are four inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.46 Å. In the second Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.46 Å. In the third Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Cu–S bond lengths. In the fourth Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to four Cu+1.17+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent La3+ and four Cu+1.17+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and four Cu+1.17+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to three La3+ and four Cu+1.17+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.
DOI: 10.17188/1713417
title: Materials Data on CoH2SeO5 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: 10.17188/1713419
title: Materials Data on NaSmF4 by Materials Project

description: NaSmF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.46 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.37–2.65 Å. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sm–F bond distances ranging from 2.34–2.44 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sm–F bond distances ranging from 2.35–2.47 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sm–F bond distances ranging from 2.38–2.42 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Sm3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Sm2 tetrahedra. In the second F1- site, F1- is bonded to two Na1+ and two Sm3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Sm2 tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Sm3+ atoms. In the fourth F1- site, F1- is bonded to two Na1+ and two Sm3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Sm2 tetrahedra. In the fifth F1- site, F1- is bonded to two Na1+ and two Sm3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Sm2 tetrahedra. In the sixth F1- site, F1- is bonded to two Na1+ and two Sm3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Sm2 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two Sm3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Sm2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three Sm3+ atoms to form a mixture of distorted corner and edge-sharing FNaSm3 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two Sm3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Sm2 tetrahedra. In the tenth F1- site, F1- is bonded to one Na1+ and three Sm3+ atoms to form a mixture of distorted corner and edge-sharing FNaSm3 tetrahedra. In the eleventh F1- site, F1- is bonded to one Na1+ and three Sm3+ atoms to form a mixture of distorted corner and edge-sharing FNaSm3 tetrahedra. In the twelfth F1- site, F1- is bonded to two Na1+ and two Sm3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Sm2 tetrahedra.
DOI: 10.17188/1713420
title: Materials Data on HfH14C4NOF5 by Materials Project

description: HfH2OF5N(CH3)4 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and four HfH2OF5 clusters. In each HfH2OF5 cluster, Hf4+ is bonded to one O2- and six F1- atoms to form edge-sharing HfOF6 pentagonal bipyramids. The Hf–O bond length is 2.26 Å. There are a spread of Hf–F bond distances ranging from 2.00–2.19 Å. There are two 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. O2- is bonded in a distorted water-like geometry to one Hf4+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom.