cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742666
title: Materials Data on NaCoO3 by Materials Project

description: NaCoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Na–O bond lengths are 2.66 Å. Co is bonded to six equivalent O atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.88 Å. O is bonded to four equivalent Na and two equivalent Co atoms to form a mixture of distorted edge, face, and corner-sharing ONa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1742667
title: Materials Data on Mg2Cr3WS8 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: 10.17188/1742668
title: Materials Data on Zr(ClO4)4 by Materials Project

description: Zr(O4Cl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Zr(O4Cl)4 clusters. Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.90–2.46 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Zr and one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. In the fifth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.55 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Cl atom. The O–Cl bond length is 1.70 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the tenth O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.86 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the twelfth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.57 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.56 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Zr and one O atom. The O–O bond length is 1.99 Å. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two O and one Cl atom. The O–Cl bond length is 1.91 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourth Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1742669
title: Materials Data on HoSnGe by Materials Project

description: HoSnGe is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to four equivalent Sn and six equivalent Ge atoms. There are two shorter (3.24 Å) and two longer (3.33 Å) Ho–Sn bond lengths. There are four shorter (3.02 Å) and two longer (3.22 Å) Ho–Ge bond lengths. Sn is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Sn atoms. All Sn–Sn bond lengths are 2.96 Å. Ge is bonded in a 8-coordinate geometry to six equivalent Ho and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å.
DOI: 10.17188/1742670
title: Materials Data on PuInO3 by Materials Project

description: PuInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu3+ is bonded to twelve equivalent O2- atoms to form PuO12 cuboctahedra that share corners with twelve equivalent PuO12 cuboctahedra, faces with six equivalent PuO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Pu–O bond lengths are 2.93 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent PuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Pu3+ and two equivalent In3+ atoms.
DOI: 10.17188/1742671
title: Materials Data on DyAlCo4 by Materials Project

description: DyCo4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (2.90 Å) and twelve longer (3.17 Å) Dy–Co bond lengths. All Dy–Al bond lengths are 2.90 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Dy, six equivalent Co, and three equivalent Al atoms to form CoDy3Al3Co6 cuboctahedra that share corners with nine equivalent AlDy3Co9 cuboctahedra, corners with twelve equivalent CoDy4Al2Co6 cuboctahedra, edges with six equivalent CoDy3Al3Co6 cuboctahedra, faces with three equivalent AlDy3Co9 cuboctahedra, and faces with twenty CoDy3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.41 Å. All Co–Al bond lengths are 2.90 Å. In the second Co site, Co is bonded to four equivalent Dy, six Co, and two equivalent Al atoms to form distorted CoDy4Al2Co6 cuboctahedra that share corners with four equivalent AlDy3Co9 cuboctahedra, corners with twenty CoDy3Al3Co6 cuboctahedra, edges with ten equivalent CoDy4Al2Co6 cuboctahedra, faces with six equivalent AlDy3Co9 cuboctahedra, and faces with sixteen CoDy3Al3Co6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.55 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.43 Å. Al is bonded to three equivalent Dy and nine Co atoms to form distorted AlDy3Co9 cuboctahedra that share corners with twenty-one CoDy3Al3Co6 cuboctahedra, edges with six equivalent AlDy3Co9 cuboctahedra, faces with two equivalent AlDy3Co9 cuboctahedra, and faces with twenty-one CoDy3Al3Co6 cuboctahedra.
DOI: 10.17188/1742672
title: Materials Data on SmI3O10 by Materials Project

description: SmO10I3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.58 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sm and two I atoms. There are one shorter (1.86 Å) and one longer (2.67 Å) O–I bond lengths. In the second O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sm and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.35 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 4-coordinate geometry to four O atoms. In the third I site, I is bonded in a 4-coordinate geometry to four O atoms.
DOI: 10.17188/1742674
title: Materials Data on Na3Sc2V3O12 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: 10.17188/1742675
title: Materials Data on K2TeMo2(PO7)2 by Materials Project

description: K2Mo2Te(PO7)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.24 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.29 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.89 Å) and two longer (2.15 Å) Te–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mo6+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo6+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one P5+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom.
DOI: 10.17188/1742676
title: Materials Data on CsSrCl3 by Materials Project

description: CsSrCl3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eight Cl1- atoms. There are four shorter (3.86 Å) and four longer (4.04 Å) Cs–Cl bond lengths. Sr2+ is bonded to six Cl1- atoms to form corner-sharing SrCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. All Sr–Cl bond lengths are 2.87 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1742677
title: Materials Data on CaZn(CO3)2 by Materials Project

description: CaZn(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–O bond lengths are 2.40 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Zn–O bond lengths are 2.13 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one C4+ atom.
DOI: 10.17188/1742678
title: Materials Data on Nd2Fe15Co2H3 by Materials Project

description: Nd2Fe15Co2H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a distorted trigonal planar geometry to three equivalent Fe, one Co, and three equivalent H atoms. All Nd–Fe bond lengths are 3.31 Å. The Nd–Co bond length is 3.08 Å. All Nd–H bond lengths are 2.49 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Co atoms to form FeNd2Fe8Co2 cuboctahedra that share corners with four equivalent FeNd2Fe8Co2 cuboctahedra, corners with two equivalent HNd2Fe4 octahedra, faces with four equivalent FeNd2Fe8Co2 cuboctahedra, and faces with four equivalent HNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.42 Å) and four longer (2.47 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Fe, two equivalent Co, and one H atom. Both Fe–Co bond lengths are 2.70 Å. The Fe–H bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two equivalent Fe, one Co, and one H atom. The Fe–Co bond length is 2.64 Å. The Fe–H bond length is 1.93 Å. Co is bonded in a 2-coordinate geometry to one Nd, twelve Fe, and one Co atom. The Co–Co bond length is 2.31 Å. H is bonded to two equivalent Nd and four Fe atoms to form HNd2Fe4 octahedra that share corners with two equivalent FeNd2Fe8Co2 cuboctahedra, corners with four equivalent HNd2Fe4 octahedra, and faces with four equivalent FeNd2Fe8Co2 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1742679
title: Materials Data on Rb2NaO2 by Materials Project

description: Rb2NaO2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Rb2NaO2 cluster. Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.35 Å. Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.18 Å. O is bonded in a linear geometry to one Rb and one Na atom.
DOI: 10.17188/1742680
title: Materials Data on Sm2Mg by Materials Project

description: MgSm2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgSm2 sheets oriented in the (1, 0, 0) direction. Mg is bonded in a body-centered cubic geometry to eight Sm atoms. There are a spread of Mg–Sm bond distances ranging from 3.35–3.38 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Mg atoms. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1742681
title: Materials Data on Mg2Be3P3H13O19 by Materials Project

description: Mg2Be3P3H13O19 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent PO4 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent PO4 tetrahedra and a faceface with one MgO6 octahedra. All Mg–O bond lengths are 2.11 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.77 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with three equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five 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 0.98 Å. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Be2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom.
DOI: 10.17188/1742682
title: Materials Data on LiFeSnO4 by Materials Project

description: LiFeSnO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.31 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is two shorter (1.88 Å) and two longer (1.98 Å) Fe–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Sn4+ atoms.
DOI: 10.17188/1742683
title: Materials Data on Zn(BiO2)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: 10.17188/1742684
title: Materials Data on SrLaI5 by Materials Project

description: SrLaI5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.47–3.95 Å. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.27–3.41 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ atoms.
DOI: 10.17188/1742685
title: Materials Data on Ce2AlRu2 by Materials Project

description: Ce2Ru2Al crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to four equivalent Ru atoms. There are two shorter (2.77 Å) and two longer (2.92 Å) Ce–Ru bond lengths. Ru is bonded in a 6-coordinate geometry to four equivalent Ce and two equivalent Al atoms. Both Ru–Al bond lengths are 2.58 Å. Al is bonded in a 12-coordinate geometry to four equivalent Ru atoms.
DOI: 10.17188/1742686
title: Materials Data on Li4CrTe(WO6)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: 10.17188/1742687
title: Materials Data on SrMg2 by Materials Project

description: Mg2Sr crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded in a 11-coordinate geometry to five equivalent Sr and eight Mg atoms. There are a spread of Sr–Sr bond distances ranging from 3.58–4.20 Å. There are a spread of Sr–Mg bond distances ranging from 3.58–3.78 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sr and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.33 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to five equivalent Sr and four equivalent Mg atoms.
DOI: 10.17188/1742688
title: Materials Data on TbHg2 by Materials Project

description: TbHg2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Hg atoms to form a mixture of distorted edge and face-sharing TbHg12 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.38 Å) Tb–Hg bond lengths. Hg is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Hg atoms. All Hg–Hg bond lengths are 2.87 Å.
DOI: 10.17188/1742689
title: Materials Data on Li4Fe3OF11 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: 10.17188/1742690
title: Materials Data on ZnGeP2 by Materials Project

description: ZnGeP2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Zn–P bond lengths are 2.35 Å. Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with four equivalent GeP4 tetrahedra and corners with eight equivalent ZnP4 tetrahedra. All Ge–P bond lengths are 2.38 Å. P3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing PZn2Ge2 tetrahedra.