cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711560
title: Materials Data on Sn(CCl)2 by Materials Project

description: (C)2SnCl2 crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of four 7772-99-8 molecules and two C ribbons oriented in the (1, 0, 0) direction. In each C ribbon, C is bonded in a linear geometry to two equivalent C atoms. Both C–C bond lengths are 1.32 Å.
DOI: 10.17188/1711561
title: Materials Data on NaCr2FeO10 by Materials Project

description: NaCr2FeO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are two shorter (2.55 Å) and four longer (2.72 Å) Na–O bond lengths. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.63 Å) and two longer (1.72 Å) Cr–O bond length. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There is two shorter (1.84 Å) and four longer (1.97 Å) Fe–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Cr, and one Fe atom. In the third O site, O is bonded in a single-bond geometry to one Cr atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Cr atom.
DOI: 10.17188/1711562
title: Materials Data on GaN 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: 10.17188/1711563
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the triclinic P1 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 two shorter (2.72 Å) and two 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 2.74–2.76 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.72 Å) and two 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 two shorter (2.74 Å) and two longer (2.75 Å) Ce–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 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 distorted bent 120 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 120 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 Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1711564
title: Materials Data on Mn2OF3 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: 10.17188/1711565
title: Materials Data on FeAs4F18 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: 10.17188/1711566
title: Materials Data on CaVSi4O11 by Materials Project

description: CaVSi4O11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.59 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V4+, and one Si4+ atom.
DOI: 10.17188/1711567
title: Materials Data on CrPd by Materials Project

description: PdCr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Cr and six equivalent Pd atoms to form distorted CrCr6Pd6 cuboctahedra that share corners with twelve CrCr6Pd6 cuboctahedra, edges with twelve CrCr6Pd6 cuboctahedra, edges with twelve equivalent PdCr6Pd6 cuboctahedra, faces with six equivalent CrCr6Pd6 cuboctahedra, and faces with twelve equivalent PdCr6Pd6 cuboctahedra. All Cr–Cr bond lengths are 2.68 Å. All Cr–Pd bond lengths are 2.68 Å. In the second Cr site, Cr is bonded to six equivalent Cr and six Pd atoms to form distorted CrCr6Pd6 cuboctahedra that share corners with five equivalent PdCr6Pd10 cuboctahedra, corners with twelve CrCr6Pd6 cuboctahedra, edges with ten PdCr6Pd6 cuboctahedra, edges with twelve CrCr6Pd6 cuboctahedra, faces with six equivalent CrCr6Pd6 cuboctahedra, and faces with fifteen PdCr6Pd6 cuboctahedra. All Cr–Cr bond lengths are 2.68 Å. All Cr–Pd bond lengths are 2.68 Å. In the third Cr site, Cr is bonded to six equivalent Cr and six Pd atoms to form distorted CrCr6Pd6 cuboctahedra that share corners with five equivalent PdCr6Pd10 cuboctahedra, corners with twelve CrCr6Pd6 cuboctahedra, edges with ten PdCr6Pd6 cuboctahedra, edges with twelve CrCr6Pd6 cuboctahedra, faces with six equivalent CrCr6Pd6 cuboctahedra, and faces with fifteen PdCr6Pd6 cuboctahedra. All Cr–Cr bond lengths are 2.68 Å. All Cr–Pd bond lengths are 2.68 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Cr and six equivalent Pd atoms to form distorted PdCr6Pd6 cuboctahedra that share corners with twelve PdCr6Pd6 cuboctahedra, edges with twelve CrCr6Pd6 cuboctahedra, edges with twelve PdCr6Pd6 cuboctahedra, faces with six equivalent PdCr6Pd6 cuboctahedra, and faces with twelve CrCr6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.68 Å. In the second Pd site, Pd is bonded to six Cr and ten equivalent Pd atoms to form distorted PdCr6Pd10 cuboctahedra that share corners with ten CrCr6Pd6 cuboctahedra, corners with twelve PdCr6Pd6 cuboctahedra, edges with eight CrCr6Pd6 cuboctahedra, edges with sixteen PdCr6Pd6 cuboctahedra, faces with sixteen equivalent PdCr6Pd10 cuboctahedra, and faces with eighteen CrCr6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.68–5.36 Å.
DOI: 10.17188/1711568
title: Materials Data on Na2Cd(GeS3)2 by Materials Project

description: Na2CdGe2S6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with three equivalent CdS4 tetrahedra, corners with five GeS4 tetrahedra, and an edgeedge with one GeS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.85–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.86–3.29 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with three equivalent NaS5 trigonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.56–2.58 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, a cornercorner with one NaS5 trigonal bipyramid, and an edgeedge with one NaS5 trigonal bipyramid. There are a spread of Ge–S bond distances ranging from 2.18–2.31 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with four equivalent NaS5 trigonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Cd2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to two Na1+, one Cd2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+ and two Ge4+ atoms. In the fourth S2- site, S2- is bonded to two Na1+, one Cd2+, and one Ge4+ atom to form corner-sharing SNa2CdGe tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cd2+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded to two Na1+ and two Ge4+ atoms to form distorted corner-sharing SNa2Ge2 tetrahedra.
DOI: 10.17188/1711569
title: Materials Data on LiVP2O7 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: 10.17188/1711570
title: Materials Data on Ga3Co4Ge by Materials Project

description: Co4Ga3Ge crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 7-coordinate geometry to six equivalent Ga and one Ge atom. There are three shorter (2.45 Å) and three longer (2.58 Å) Co–Ga bond lengths. The Co–Ge bond length is 2.35 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to five equivalent Ga and two equivalent Ge atoms. There are a spread of Co–Ga bond distances ranging from 2.41–2.60 Å. There are one shorter (2.40 Å) and one longer (2.60 Å) Co–Ge bond lengths. Ga is bonded in a 7-coordinate geometry to seven Co and two equivalent Ge atoms. Both Ga–Ge bond lengths are 2.90 Å. Ge is bonded in a 7-coordinate geometry to seven Co and six equivalent Ga atoms.
DOI: 10.17188/1711571
title: Materials Data on Er2SiGe by Materials Project

description: Er2GeSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to three equivalent Ge and four equivalent Si atoms. There are one shorter (2.96 Å) and two longer (3.15 Å) Er–Ge bond lengths. All Er–Si bond lengths are 2.94 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to four equivalent Ge and three equivalent Si atoms. All Er–Ge bond lengths are 2.94 Å. There are one shorter (2.94 Å) and two longer (3.16 Å) Er–Si bond lengths. Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Si atoms. Both Ge–Si bond lengths are 2.58 Å. Si is bonded in a 9-coordinate geometry to seven Er and two equivalent Ge atoms.
DOI: 10.17188/1711572
title: Materials Data on SmEr3Mn8 by Materials Project

description: Er3SmMn8 is Hexagonal Laves-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to one Er, three equivalent Sm, and twelve Mn atoms. The Er–Er bond length is 3.16 Å. All Er–Sm bond lengths are 3.13 Å. There are a spread of Er–Mn bond distances ranging from 2.95–3.13 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er and twelve Mn atoms. There are one shorter (3.11 Å) and two longer (3.13 Å) Er–Er bond lengths. There are a spread of Er–Mn bond distances ranging from 2.95–3.06 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, one Sm, and twelve Mn atoms. The Er–Sm bond length is 3.20 Å. There are a spread of Er–Mn bond distances ranging from 2.95–3.04 Å. Sm is bonded in a 12-coordinate geometry to four Er and twelve Mn atoms. There are a spread of Sm–Mn bond distances ranging from 2.95–3.11 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Er, three equivalent Sm, and six Mn atoms to form MnSm3Er3Mn6 cuboctahedra that share corners with twelve MnSm2Er4Mn6 cuboctahedra, edges with six equivalent MnSm3Er3Mn6 cuboctahedra, and faces with twenty MnEr6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.62–2.66 Å. In the second Mn site, Mn is bonded to six Er and six Mn atoms to form MnEr6Mn6 cuboctahedra that share corners with twelve MnSm2Er4Mn6 cuboctahedra, edges with six equivalent MnEr6Mn6 cuboctahedra, and faces with twenty MnSm3Er3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.56–2.60 Å. In the third Mn site, Mn is bonded to four Er, two equivalent Sm, and six Mn atoms to form MnSm2Er4Mn6 cuboctahedra that share corners with eighteen MnSm3Er3Mn6 cuboctahedra, edges with six MnSm2Er4Mn6 cuboctahedra, and faces with eighteen MnSm3Er3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.48–2.56 Å. In the fourth Mn site, Mn is bonded to four Er, two equivalent Sm, and six Mn atoms to form MnSm2Er4Mn6 cuboctahedra that share corners with eighteen MnSm3Er3Mn6 cuboctahedra, edges with six MnSm2Er4Mn6 cuboctahedra, and faces with eighteen MnSm3Er3Mn6 cuboctahedra. In the fifth Mn site, Mn is bonded to five Er, one Sm, and six Mn atoms to form MnSmEr5Mn6 cuboctahedra that share corners with eighteen MnSm3Er3Mn6 cuboctahedra, edges with six MnSm2Er4Mn6 cuboctahedra, and faces with eighteen MnSm3Er3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.48–2.56 Å. In the sixth Mn site, Mn is bonded to five Er, one Sm, and six Mn atoms to form MnSmEr5Mn6 cuboctahedra that share corners with eighteen MnSm3Er3Mn6 cuboctahedra, edges with six MnSm2Er4Mn6 cuboctahedra, and faces with eighteen MnSm3Er3Mn6 cuboctahedra.
DOI: 10.17188/1711573
title: Materials Data on CoNiP by Materials Project

description: CoNiP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with ten equivalent CoP4 tetrahedra, corners with six equivalent NiP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with six equivalent NiP5 trigonal bipyramids. There are two shorter (2.17 Å) and two longer (2.25 Å) Co–P bond lengths. Ni2+ is bonded to five P3- atoms to form distorted NiP5 trigonal bipyramids that share corners with six equivalent CoP4 tetrahedra, corners with ten equivalent NiP5 trigonal bipyramids, edges with six equivalent CoP4 tetrahedra, and edges with six equivalent NiP5 trigonal bipyramids. There are one shorter (2.30 Å) and four longer (2.44 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Co1+ and three equivalent Ni2+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Co1+ and six equivalent Ni2+ atoms.
DOI: 10.17188/1711574
title: Materials Data on K2Si4SbO11 by Materials Project

description: K2Si4SbO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.60–3.39 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.73–3.39 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SbO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SbO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SbO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SbO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. Sb is bonded to five O atoms to form SbO5 square pyramids that share corners with four SiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.87–2.16 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Si, and one Sb atom. In the third O site, O is bonded in a 1-coordinate geometry to two K, one Si, and one Sb atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Sb atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Si, and one Sb atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to three K, one Si, and one Sb atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms.
DOI: 10.17188/1711575
title: Materials Data on KSr3La8Mn12O36 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: 10.17188/1711576
title: Materials Data on RbLa(MoO4)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: 10.17188/1711577
title: Materials Data on Ca2MnSi2 by Materials Project

description: Ca2MnSi2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ca2MnSi2 cluster. Ca2+ is bonded in a single-bond geometry to one Si4- atom. The Ca–Si bond length is 2.91 Å. Mn4+ is bonded in a linear geometry to two equivalent Si4- atoms. Both Mn–Si bond lengths are 2.30 Å. Si4- is bonded in a linear geometry to one Ca2+ and one Mn4+ atom.
DOI: 10.17188/1711578
title: Materials Data on ThBeO3 by Materials Project

description: BeThO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.83 Å. Th4+ is bonded to twelve equivalent O2- atoms to form ThO12 cuboctahedra that share corners with twelve equivalent ThO12 cuboctahedra, faces with six equivalent ThO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Th–O bond lengths are 2.59 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent Th4+ atoms.
DOI: 10.17188/1711579
title: Materials Data on Mg2Ag by Materials Project

description: Mg2Ag crystallizes in the monoclinic C2/m 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 four equivalent Ag atoms. There are two shorter (2.92 Å) and two longer (2.96 Å) Mg–Ag bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five equivalent Ag atoms. There are a spread of Mg–Ag bond distances ranging from 2.87–3.12 Å. Ag is bonded in a 9-coordinate geometry to nine Mg atoms.
DOI: 10.17188/1711580
title: Materials Data on ZrZn2Au by Materials Project

description: ZrAuZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrAuZn2 ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Zn atoms. Both Zr–Zn bond lengths are 2.83 Å. Au is bonded in a linear geometry to two equivalent Zn atoms. Both Au–Zn bond lengths are 2.52 Å. Zn is bonded in a linear geometry to one Zr and one Au atom.
DOI: 10.17188/1711581
title: Materials Data on Cr4Cu3(PO4)6 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