cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743492
title: Materials Data on Li3V2(OF)4 by Materials Project

description: Li3V2(OF)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.54 Å. There is one shorter (1.83 Å) and one longer (1.86 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are two shorter (1.95 Å) and one longer (2.23 Å) Li–O bond lengths. There are one shorter (1.90 Å) and one longer (2.15 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.53 Å. There are a spread of Li–F bond distances ranging from 1.84–2.43 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of V–O bond distances ranging from 1.68–2.31 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) V–F bond length. In the second V+4.50+ site, V+4.50+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. There is one shorter (1.86 Å) and one longer (1.98 Å) V–F bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Li1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded to three Li1+ and one V+4.50+ atom to form distorted OLi3V trigonal pyramids that share corners with two equivalent FLi3V tetrahedra and corners with two equivalent OLi3V trigonal pyramids. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.50+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one V+4.50+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V+4.50+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V+4.50+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one V+4.50+ atom to form distorted FLi3V tetrahedra that share corners with two equivalent FLi3V tetrahedra and corners with two equivalent OLi3V trigonal pyramids.
DOI: 10.17188/1743493
title: Materials Data on Li3Mn2P2(CO7)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: 10.17188/1743494
title: Materials Data on Li2MnBPO7 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: 10.17188/1743495
title: Materials Data on InPd5Se by Materials Project

description: Pd5InSe crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share corners with four equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent PdIn4Pd8 cuboctahedra, and faces with four equivalent InPd12 cuboctahedra. All Pd–Pd bond lengths are 2.86 Å. All Pd–In bond lengths are 2.90 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pd, two equivalent In, and two equivalent Se atoms. Both Pd–In bond lengths are 2.86 Å. Both Pd–Se bond lengths are 2.57 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with four equivalent InPd12 cuboctahedra, faces with four equivalent PdIn4Pd8 cuboctahedra, and faces with four equivalent InPd12 cuboctahedra. Se is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1743496
title: Materials Data on Dy2InAg by Materials Project

description: Dy2AgIn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent In atoms. All Dy–Ag bond lengths are 3.16 Å. All Dy–In bond lengths are 3.28 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. In is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1743497
title: Materials Data on U2Al3Ga by Materials Project

description: U2GaAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent U, three equivalent Ga, and nine equivalent Al atoms. There are one shorter (3.32 Å) and three longer (3.35 Å) U–U bond lengths. All U–Ga bond lengths are 3.20 Å. There are six shorter (3.19 Å) and three longer (3.21 Å) U–Al bond lengths. Ga is bonded to six equivalent U and six equivalent Al atoms to form GaU6Al6 cuboctahedra that share corners with six equivalent GaU6Al6 cuboctahedra, corners with twelve equivalent AlU6Al4Ga2 cuboctahedra, edges with six equivalent GaU6Al6 cuboctahedra, and faces with eighteen equivalent AlU6Al4Ga2 cuboctahedra. All Ga–Al bond lengths are 2.73 Å. Al is bonded to six equivalent U, two equivalent Ga, and four equivalent Al atoms to form AlU6Al4Ga2 cuboctahedra that share corners with four equivalent GaU6Al6 cuboctahedra, corners with fourteen equivalent AlU6Al4Ga2 cuboctahedra, edges with six equivalent AlU6Al4Ga2 cuboctahedra, faces with six equivalent GaU6Al6 cuboctahedra, and faces with twelve equivalent AlU6Al4Ga2 cuboctahedra. All Al–Al bond lengths are 2.73 Å.
DOI: 10.17188/1743498
title: Materials Data on YH9C5(NO4)2 by Materials Project

description: YC5H9(NO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.46 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C2+ atom.
DOI: 10.17188/1743499
title: Materials Data on Li(YSe2)3 by Materials Project

description: YLi(YSe2)2(Se)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four selenium molecules; two yttrium molecules; and one Li(YSe2)2 sheet oriented in the (0, 0, 1) direction. In the Li(YSe2)2 sheet, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se+1.67- atoms. All Li–Se bond lengths are 2.61 Å. Y3+ is bonded in a linear geometry to two equivalent Se+1.67- atoms. Both Y–Se bond lengths are 2.61 Å. Se+1.67- is bonded in a distorted linear geometry to one Li1+ and one Y3+ atom.
DOI: 10.17188/1743500
title: Materials Data on C by Materials Project

description: C crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two C sheets oriented in the (0, 0, 1) direction. C is bonded in a square co-planar geometry to four equivalent C atoms. All C–C bond lengths are 1.61 Å.
DOI: 10.17188/1743501
title: Materials Data on Sr2HoUO6 by Materials Project

description: Sr2UHoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent HoO6 octahedra. All Sr–O bond lengths are 3.07 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent HoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.13 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–O bond lengths are 2.20 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one U5+, and one Ho3+ atom.
DOI: 10.17188/1743502
title: Materials Data on Fe5(O4F)2 by Materials Project

description: Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. The Fe–F bond length is 2.10 Å. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is two shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. Both Fe–F bond lengths are 2.01 Å. In the third Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. The Fe–F bond length is 2.08 Å. In the fourth Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is two shorter (1.93 Å) and two longer (1.95 Å) Fe–O bond length. Both Fe–F bond lengths are 2.01 Å. In the fifth Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. The Fe–F bond length is 2.07 Å. In the sixth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.97–2.03 Å. The Fe–F bond length is 2.08 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1743503
title: Materials Data on Sr3Zn3Te(PO7)2 by Materials Project

description: Sr3Zn3Te(PO7)2 is Esseneite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.00 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.92 Å) and two longer (2.04 Å) Zn–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zn2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1743504
title: Materials Data on Ba5Co5ClO13 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: 10.17188/1743505
title: Materials Data on Cr3Fe3SiAs2 by Materials Project

description: Cr3Fe3SiAs2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cr is bonded in a 5-coordinate geometry to six equivalent Fe, one Si, and four equivalent As atoms. There are two shorter (2.77 Å) and four longer (2.81 Å) Cr–Fe bond lengths. The Cr–Si bond length is 2.47 Å. All Cr–As bond lengths are 2.57 Å. Fe is bonded in a 12-coordinate geometry to six equivalent Cr, two equivalent Fe, two equivalent Si, and two equivalent As atoms. Both Fe–Fe bond lengths are 2.53 Å. Both Fe–Si bond lengths are 2.32 Å. Both Fe–As bond lengths are 2.33 Å. Si is bonded in a distorted q6 geometry to three equivalent Cr and six equivalent Fe atoms. As is bonded in a 9-coordinate geometry to six equivalent Cr and three equivalent Fe atoms.
DOI: 10.17188/1743506
title: Materials Data on Mg2Ga by Materials Project

description: Mg2Ga crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mg2Ga sheets oriented in the (0, 1, 0) direction. Mg is bonded in a 4-coordinate geometry to four equivalent Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.95–3.01 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1743507
title: Materials Data on Li3Nb4FeO12 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: 10.17188/1743508
title: Materials Data on U8MnSe17 by Materials Project

description: U8MnSe17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–3.04 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.86–2.93 Å. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.80–3.08 Å. Mn2+ is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.45 Å) and four longer (2.58 Å) Mn–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U4+ atoms to form distorted SeU4 trigonal pyramids that share corners with two equivalent SeU6 octahedra, corners with six equivalent SeU3Mn tetrahedra, edges with two equivalent SeU3Mn tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 38°. In the second Se2- site, Se2- is bonded to six U4+ atoms to form SeU6 octahedra that share corners with four equivalent SeU3Mn tetrahedra and corners with four equivalent SeU4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the fourth Se2- site, Se2- is bonded to three U4+ and one Mn2+ atom to form distorted SeU3Mn tetrahedra that share a cornercorner with one SeU6 octahedra, corners with five equivalent SeU3Mn tetrahedra, corners with three equivalent SeU4 trigonal pyramids, edges with two equivalent SeU3Mn tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three U4+ and one Mn2+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms.
DOI: 10.17188/1743509
title: Materials Data on KCr(SO4)2 by Materials Project

description: KCr(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent CrO6 octahedra. There are six shorter (3.03 Å) and six longer (3.36 Å) K–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form distorted CrO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Cr–O bond lengths are 2.02 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Cr3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom.
DOI: 10.17188/1743510
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.72–2.74 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.71 Å) and three longer (2.73 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1743511
title: Materials Data on Cd2Sb2O7 by Materials Project

description: Cd2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six equivalent CdO8 hexagonal bipyramids and edges with six equivalent SbO6 octahedra. There are two shorter (2.26 Å) and six longer (2.61 Å) Cd–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. All Sb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Cd2+ atoms to form corner-sharing OCd4 tetrahedra.
DOI: 10.17188/1743512
title: Materials Data on ReAgO2 by Materials Project

description: ReAgO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Re3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Re–O bond lengths are 2.01 Å. Ag1+ is bonded to six equivalent O2- atoms to form edge-sharing AgO6 octahedra. There are two shorter (2.37 Å) and four longer (2.47 Å) Ag–O bond lengths. O2- is bonded in a 5-coordinate geometry to two equivalent Re3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1743513
title: Materials Data on ZrCdAg2 by Materials Project

description: ZrAg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Zr–Ag bond lengths are 2.94 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Cd atoms. All Ag–Cd bond lengths are 2.94 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms.