cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687514
title: Materials Data on Eu2Cd2As3 by Materials Project

description: Eu2Cd2As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded to six As3- atoms to form EuAs6 octahedra that share corners with six equivalent EuAs7 pentagonal bipyramids, corners with seven CdAs4 tetrahedra, edges with four equivalent EuAs6 octahedra, an edgeedge with one EuAs7 pentagonal bipyramid, edges with five CdAs4 tetrahedra, and a faceface with one EuAs7 pentagonal bipyramid. There are a spread of Eu–As bond distances ranging from 3.06–3.19 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded to seven As3- atoms to form distorted EuAs7 pentagonal bipyramids that share corners with six equivalent EuAs6 octahedra, corners with seven CdAs4 tetrahedra, an edgeedge with one EuAs6 octahedra, edges with four equivalent EuAs7 pentagonal bipyramids, edges with three CdAs4 tetrahedra, a faceface with one EuAs6 octahedra, and faces with three equivalent EuAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of Eu–As bond distances ranging from 3.10–3.46 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent EuAs6 octahedra, corners with three equivalent EuAs7 pentagonal bipyramids, corners with four CdAs4 tetrahedra, edges with three equivalent EuAs6 octahedra, edges with two equivalent EuAs7 pentagonal bipyramids, and edges with two equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–56°. There are a spread of Cd–As bond distances ranging from 2.73–2.79 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with four equivalent EuAs6 octahedra, corners with four equivalent EuAs7 pentagonal bipyramids, corners with four CdAs4 tetrahedra, edges with two equivalent EuAs6 octahedra, an edgeedge with one EuAs7 pentagonal bipyramid, and edges with three CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Cd–As bond distances ranging from 2.70–2.95 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six Eu+2.50+, one Cd2+, and one As3- atom. The As–As bond length is 2.56 Å. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four Eu+2.50+ and three Cd2+ atoms. In the third As3- site, As3- is bonded to three equivalent Eu+2.50+ and four Cd2+ atoms to form distorted edge-sharing AsEu3Cd4 pentagonal bipyramids.
DOI: 10.17188/1687515
title: Materials Data on Sr(CoSi)2 by Materials Project

description: SrCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Sr–Si bond lengths are 3.21 Å. Co3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.27 Å. Si4- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Co3+ atoms.
DOI: 10.17188/1687516
title: Materials Data on SiN3F7 by Materials Project

description: N2SiF6NF crystallizes in the tetragonal P4/mbm space group. The structure is one-dimensional and consists of two N2SiF6 ribbons oriented in the (0, 0, 1) direction and two NF ribbons oriented in the (0, 0, 1) direction. In each N2SiF6 ribbon, Si4+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.65 Å) and two longer (1.86 Å) Si–F bond length. N1+ is bonded in a bent 150 degrees geometry to two equivalent F1- atoms. Both N–F bond lengths are 2.17 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent N1+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In each NF ribbon, N1+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 2.14 Å. F1- is bonded in a linear geometry to two equivalent N1+ atoms.
DOI: 10.17188/1687517
title: Materials Data on BaZnAsF by Materials Project

description: BaFZnAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent F1- atoms. All Ba–As bond lengths are 3.49 Å. All Ba–F bond lengths are 2.67 Å. Zn2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.63 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.
DOI: 10.17188/1687518
title: Materials Data on Mn3(OF2)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: 10.17188/1687519
title: Materials Data on Cr2CuSe3Br by Materials Project

description: CuCr2Se3Br is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CuSe3Br tetrahedra and edges with six equivalent CrSe4Br2 octahedra. All Cr–Se bond lengths are 2.54 Å. In the second Cr3+ site, Cr3+ is bonded to four equivalent Se2- and two equivalent Br1- atoms to form CrSe4Br2 octahedra that share corners with six equivalent CuSe3Br tetrahedra and edges with six CrSe6 octahedra. All Cr–Se bond lengths are 2.54 Å. Both Cr–Br bond lengths are 2.58 Å. Cu1+ is bonded to three equivalent Se2- and one Br1- atom to form CuSe3Br tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. All Cu–Se bond lengths are 2.39 Å. The Cu–Br bond length is 2.62 Å. Se2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Cu1+ atom. Br1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom.
DOI: 10.17188/1687520
title: Materials Data on Tm2CdGe2 by Materials Project

description: Tm2CdGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to four equivalent Cd and six equivalent Ge atoms. All Tm–Cd bond lengths are 3.38 Å. There are two shorter (2.92 Å) and four longer (3.04 Å) Tm–Ge bond lengths. Cd is bonded to eight equivalent Tm and four equivalent Ge atoms to form a mixture of distorted face and corner-sharing CdTm8Ge4 cuboctahedra. All Cd–Ge bond lengths are 2.87 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Tm, two equivalent Cd, and one Ge atom. The Ge–Ge bond length is 2.52 Å.
DOI: 10.17188/1687521
title: Materials Data on FeH12C2(NCl2)2 by Materials Project

description: (CH3NH3)2FeCl4 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of eight methylammonium molecules and two FeCl4 sheets oriented in the (0, 0, 1) direction. In each FeCl4 sheet, Fe3+ is bonded to six Cl1- atoms to form corner-sharing FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–Cl bond distances ranging from 2.39–2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1687523
title: Materials Data on K3Pm by Materials Project

description: K3Pm is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Pm atoms to form KK8Pm4 cuboctahedra that share corners with twelve equivalent KK8Pm4 cuboctahedra, edges with eight equivalent KK8Pm4 cuboctahedra, edges with eight equivalent PmK12 cuboctahedra, faces with four equivalent PmK12 cuboctahedra, and faces with ten equivalent KK8Pm4 cuboctahedra. There are four shorter (4.10 Å) and four longer (4.44 Å) K–K bond lengths. All K–Pm bond lengths are 4.44 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Pm atoms. All K–Pm bond lengths are 4.10 Å. Pm is bonded to twelve K atoms to form PmK12 cuboctahedra that share corners with four equivalent PmK12 cuboctahedra, edges with eight equivalent PmK12 cuboctahedra, edges with sixteen equivalent KK8Pm4 cuboctahedra, faces with four equivalent PmK12 cuboctahedra, and faces with eight equivalent KK8Pm4 cuboctahedra.
DOI: 10.17188/1687524
title: Materials Data on PbO2 by Materials Project

description: PbO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Pb3O4 sheet oriented in the (0, 0, 1) direction. In the Pb3O4 sheet, there are three inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Pb–O bond lengths. In the second Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.44 Å. In the third Pb4+ site, Pb4+ is bonded to six O2- atoms to form distorted edge-sharing PbO6 pentagonal pyramids. There are a spread of Pb–O bond distances ranging from 2.22–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb4+ atoms. In the third O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.
DOI: 10.17188/1687525
title: Materials Data on Eu2Mn3Sb3O14 by Materials Project

description: Eu2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share edges with two equivalent EuO8 hexagonal bipyramids, edges with four equivalent MnO8 hexagonal bipyramids, and edges with six SbO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.31–2.57 Å. In the second Eu3+ site, Eu3+ is bonded to eight O2- atoms to form EuO8 hexagonal bipyramids that share edges with two equivalent EuO8 hexagonal bipyramids, edges with four equivalent MnO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.36–2.56 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with four EuO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.62 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra, edges with two equivalent EuO8 hexagonal bipyramids, and edges with four equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is four shorter (1.96 Å) and two longer (2.02 Å) Mn–O bond length. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent EuO8 hexagonal bipyramids, and edges with four equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There is two shorter (1.97 Å) and four longer (2.01 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four EuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There is two shorter (1.97 Å) and four longer (2.00 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Eu3+ and two equivalent Mn+2.33+ atoms to form corner-sharing OEu2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.33+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Eu3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Eu3+, one Mn+2.33+, and two Sb5+ atoms.
DOI: 10.17188/1687526
title: Materials Data on KV3O7 by Materials Project

description: KV3O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with two equivalent VO6 octahedra, edges with two equivalent KO7 pentagonal bipyramids, and faces with two equivalent KO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of K–O bond distances ranging from 2.75–3.03 Å. There are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent KO7 pentagonal bipyramids, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of V–O bond distances ranging from 1.73–2.25 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.34 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the second O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two V+4.33+ atoms. In the fourth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V+4.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one V+4.33+ atom.
DOI: 10.17188/1687527
title: Materials Data on Mn3F10 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: 10.17188/1687528
title: Materials Data on Fe2O3 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: 10.17188/1687529
title: Materials Data on CsHCO3 by Materials Project

description: CsCHO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.27 Å. There are a spread of Cs–O bond distances ranging from 3.04–3.81 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.37 Å. H1+ is bonded in a distorted linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one C4+, and one H1+ atom.
DOI: 10.17188/1687532
title: Materials Data on CaMoO4 by Materials Project

description: CaMoO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.61 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 2.03–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mo6+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mo6+ atoms to form a mixture of edge and corner-sharing OCa2Mo2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mo6+ atoms to form a mixture of distorted edge and corner-sharing OCa2Mo2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Mo6+, and one O2- atom. The O–O bond length is 1.50 Å.
DOI: 10.17188/1687533
title: Materials Data on CaNd2BeO5 by Materials Project

description: CaBeNd2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.81 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.84 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four Nd3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Be2+, and three Nd3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Be2+, and three Nd3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Be2+, and four Nd3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three Nd3+ atoms.
DOI: 10.17188/1687534
title: Materials Data on MgZn by Materials Project

description: MgZn is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.05 Å. There are a spread of Mg–Zn bond distances ranging from 2.83–3.23 Å. In the second Mg site, Mg is bonded to four equivalent Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, edges with four equivalent ZnMg8Zn4 cuboctahedra, edges with six equivalent MgMg4Zn8 cuboctahedra, and faces with four equivalent ZnMg8Zn4 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.89–3.13 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four equivalent Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent ZnMg8Zn4 cuboctahedra, edges with four equivalent MgMg4Zn8 cuboctahedra, edges with six equivalent ZnMg8Zn4 cuboctahedra, and faces with four equivalent MgMg4Zn8 cuboctahedra. There are two shorter (2.87 Å) and two longer (2.98 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 11-coordinate geometry to seven Mg and four Zn atoms. Both Zn–Zn bond lengths are 2.73 Å.
DOI: 10.17188/1687535
title: Materials Data on LiVPO5 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: 10.17188/1687536
title: Materials Data on Hf4N3 by Materials Project

description: Hf4N3 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Hf4N3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded to six N atoms to form a mixture of distorted corner and edge-sharing HfN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.29 Å) and three longer (2.32 Å) Hf–N bond lengths. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Hf–N bond lengths are 2.23 Å. In the third Hf site, Hf is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Hf–N bond lengths are 2.29 Å. In the fourth Hf site, Hf is bonded to six N atoms to form a mixture of corner and edge-sharing HfN6 octahedra. There are three shorter (2.22 Å) and three longer (2.27 Å) Hf–N bond lengths. There are three inequivalent N sites. In the first N site, N is bonded to six Hf atoms to form a mixture of corner and edge-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six Hf atoms to form a mixture of corner, edge, and face-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third N site, N is bonded to six Hf atoms to form a mixture of corner, edge, and face-sharing NHf6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°.
DOI: 10.17188/1687537
title: Materials Data on ScGePt by Materials Project

description: ScPtGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Ge atoms. There are a spread of Sc–Pt bond distances ranging from 2.91–3.16 Å. There are a spread of Sc–Ge bond distances ranging from 2.93–3.20 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.50–2.68 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Pt atoms.