cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277794
title: Materials Data on Pu3In by Materials Project

description: Pu3In is Uranium Silicide structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent In atoms to form distorted PuPu8In4 cuboctahedra that share corners with twelve equivalent PuPu8In4 cuboctahedra, edges with eight equivalent InPu12 cuboctahedra, edges with sixteen PuPu8In4 cuboctahedra, faces with four equivalent InPu12 cuboctahedra, and faces with fourteen PuPu8In4 cuboctahedra. There are six shorter (3.07 Å) and two longer (3.08 Å) Pu–Pu bond lengths. All Pu–In bond lengths are 3.07 Å. In the second Pu site, Pu is bonded to eight Pu and four equivalent In atoms to form distorted PuPu8In4 cuboctahedra that share corners with twelve equivalent PuPu8In4 cuboctahedra, edges with eight equivalent InPu12 cuboctahedra, edges with sixteen PuPu8In4 cuboctahedra, faces with four equivalent InPu12 cuboctahedra, and faces with fourteen PuPu8In4 cuboctahedra. There are two shorter (3.07 Å) and two longer (3.08 Å) Pu–Pu bond lengths. All Pu–In bond lengths are 3.07 Å. In the third Pu site, Pu is bonded to eight Pu and four equivalent In atoms to form distorted PuPu8In4 cuboctahedra that share corners with twelve equivalent PuPu8In4 cuboctahedra, edges with eight equivalent InPu12 cuboctahedra, edges with sixteen PuPu8In4 cuboctahedra, faces with four equivalent InPu12 cuboctahedra, and faces with fourteen PuPu8In4 cuboctahedra. All Pu–In bond lengths are 3.08 Å. In is bonded to twelve Pu atoms to form InPu12 cuboctahedra that share corners with twelve equivalent InPu12 cuboctahedra, edges with twenty-four PuPu8In4 cuboctahedra, faces with six equivalent InPu12 cuboctahedra, and faces with twelve PuPu8In4 cuboctahedra.
DOI: 10.17188/1277795
title: Materials Data on YClO by Materials Project

description: YOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one YOCl sheet oriented in the (0, 0, 1) direction. Y3+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Cl1- atoms. The Y–O bond length is 2.07 Å. All Y–Cl bond lengths are 2.80 Å. O2- is bonded in a single-bond geometry to one Y3+ atom. Cl1- is bonded in a 12-coordinate geometry to four equivalent Y3+ atoms.
DOI: 10.17188/1277796
title: Materials Data on RbNO3 by Materials Project

description: RbNO3 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.19 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.30 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one N5+ atom.
DOI: 10.17188/1277797
title: Materials Data on Ba2PrCu3O8 by Materials Project

description: Ba2PrCu3O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent CuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.10 Å. Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.50 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.98 Å) and four longer (2.02 Å) Cu–O bond lengths. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.67+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.67+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1277798
title: Materials Data on Ba2Nd(CuO2)3 by Materials Project

description: NdBa2Cu3O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.83 Å) and four longer (2.94 Å) Ba–O bond lengths. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.50 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.65 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+1.67+ atoms.
DOI: 10.17188/1277799
title: Materials Data on SnS16(Cl2O)2 by Materials Project

description: SnS2(OCl2)2(S)14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of fifty-six hydrogen sulfide molecules and four SnS2(OCl2)2 clusters. In each SnS2(OCl2)2 cluster, Sn4+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.44 Å) Sn–O bond lengths. There are a spread of Sn–Cl bond distances ranging from 2.36–2.42 Å. There are two inequivalent S+0.25+ sites. In the first S+0.25+ site, S+0.25+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.51 Å. In the second S+0.25+ site, S+0.25+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one S+0.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn4+ and one S+0.25+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1277800
title: Materials Data on Na4Zr2(SiO4)3 by Materials Project

description: Na4Zr2Si3O12 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.50 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.57 Å) and two longer (2.67 Å) Na–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.17 Å) Zr–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. All Si–O bond lengths are 1.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Zr4+, and one Si4+ atom to form a mixture of distorted face, edge, and corner-sharing ONa3ZrSi trigonal bipyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom.
DOI: 10.17188/1277801
title: Materials Data on Pb(ClO2)2 by Materials Project

description: Pb(O2Cl)2 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two Pb(O2Cl)2 sheets oriented in the (0, 1, 0) direction. Pb is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.69 Å) and four longer (2.70 Å) Pb–O bond lengths. O is bonded in a distorted trigonal planar geometry to two equivalent Pb and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1277802
title: Materials Data on MnF2 (SG:111) 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: 10.17188/1277803
title: Materials Data on CuBi(WO4)2 by Materials Project

description: CuBi(WO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent BiO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent BiO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. Cu1+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.71 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of Bi–O bond distances ranging from 2.37–2.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu1+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+, one Cu1+, and one Bi3+ atom.
DOI: 10.17188/1277804
title: Materials Data on La2ZnIrO6 by Materials Project

description: La2IrZnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (2.04 Å) and two longer (2.06 Å) Ir–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+, one Ir4+, and one Zn2+ atom to form distorted corner-sharing OLa2ZnIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ir4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ir4+, and one Zn2+ atom.
DOI: 10.17188/1277805
title: Materials Data on ScCoC2 by Materials Project

description: ScCoC2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sc3+ is bonded to five equivalent C+2.50- atoms to form a mixture of corner and edge-sharing ScC5 square pyramids. There are one shorter (2.20 Å) and four longer (2.38 Å) Sc–C bond lengths. Co2+ is bonded to four equivalent C+2.50- atoms to form CoC4 tetrahedra that share corners with four equivalent CSc5C octahedra, corners with four equivalent CoC4 tetrahedra, and edges with four equivalent CoC4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Co–C bond lengths are 2.00 Å. There are two inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a 5-coordinate geometry to four equivalent Co2+ and one C+2.50- atom. The C–C bond length is 1.41 Å. In the second C+2.50- site, C+2.50- is bonded to five equivalent Sc3+ and one C+2.50- atom to form CSc5C octahedra that share corners with four equivalent CSc5C octahedra, corners with four equivalent CoC4 tetrahedra, and edges with eight equivalent CSc5C octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277806
title: Materials Data on FeS2 by Materials Project

description: FeS2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one FeS2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S+1.50- atoms to form a mixture of distorted edge and corner-sharing FeS6 pentagonal pyramids. There are a spread of Fe–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms. In the second S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.
DOI: 10.17188/1277807
title: Materials Data on U3CuO10 by Materials Project

description: U3CuO10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of U–O bond distances ranging from 2.00–2.29 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent CuO6 octahedra, an edgeedge with one UO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–40°. There are a spread of U–O bond distances ranging from 1.84–2.56 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Cu–O bond distances ranging from 1.95–2.37 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two U6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms.
DOI: 10.17188/1277808
title: Materials Data on La2Ni5C3 by Materials Project

description: La2Ni5C3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La3+ is bonded in a distorted square co-planar geometry to four equivalent C4- atoms. All La–C bond lengths are 2.84 Å. There are two inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded in a bent 150 degrees geometry to two C4- atoms. There is one shorter (1.87 Å) and one longer (1.91 Å) Ni–C bond length. In the second Ni+1.20+ site, Ni+1.20+ is bonded in a linear geometry to two equivalent C4- atoms. Both Ni–C bond lengths are 2.01 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 7-coordinate geometry to four equivalent La3+, two equivalent Ni+1.20+, and one C4- atom. The C–C bond length is 1.36 Å. In the second C4- site, C4- is bonded to six Ni+1.20+ atoms to form corner-sharing CNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277809
title: Materials Data on Mn3Nb6O11 (SG:164) 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: 10.17188/1277810
title: Materials Data on CrPC5Br3O5 (SG: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: 10.17188/1277811
title: Materials Data on Os2Pt(CO)10 by Materials Project

description: (Os(CO)4)2Pt(CO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Os(CO)4 clusters and two Pt(CO)2 clusters. In two of the Os(CO)4 clusters, Os1- is bonded in a distorted see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In two of the Os(CO)4 clusters, Os1- is bonded in a distorted rectangular see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In each Pt(CO)2 cluster, Pt2- is bonded in a distorted water-like geometry to two C+2.40+ atoms. Both Pt–C bond lengths are 1.91 Å. There are two inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom.
DOI: 10.17188/1277812
title: Materials Data on PdC2ClO2 by Materials Project

description: PdCl(CO)2 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of thirty-two formaldehyde molecules and eight PdCl clusters. In each PdCl cluster, Pd4+ is bonded in an L-shaped geometry to two equivalent Cl1- atoms. There are one shorter (2.55 Å) and one longer (2.57 Å) Pd–Cl bond lengths. Cl1- is bonded in an L-shaped geometry to two equivalent Pd4+ atoms.
DOI: 10.17188/1277813
title: Materials Data on BaMo2(PO6)2 (SG:14) 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