cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696439
title: Materials Data on Li4Ce3Ge4 by Materials Project

description: Li4Ce3Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li is bonded to three equivalent Ce and four Ge atoms to form distorted LiCe3Ge4 tetrahedra that share a cornercorner with one CeGe6 octahedra, corners with five equivalent LiCe3Ge4 tetrahedra, edges with two equivalent CeGe6 octahedra, edges with six equivalent LiCe3Ge4 tetrahedra, and faces with four equivalent LiCe3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (3.14 Å) and one longer (3.17 Å) Li–Ce bond lengths. There are a spread of Li–Ge bond distances ranging from 2.62–2.70 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six Ge atoms to form CeGe6 octahedra that share corners with four equivalent LiCe3Ge4 tetrahedra, edges with two equivalent CeGe6 octahedra, and edges with eight equivalent LiCe3Ge4 tetrahedra. There are four shorter (3.09 Å) and two longer (3.11 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent Li and six Ge atoms. There are two shorter (3.19 Å) and four longer (3.20 Å) Ce–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Ce, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Li and three Ce atoms.
DOI: 10.17188/1696440
title: Materials Data on Ba2AlV2F11 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: 10.17188/1696441
title: Materials Data on SbPbBrO2 by Materials Project

description: PbSbO2Br crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Pb–O bond lengths are 2.56 Å. There are two shorter (3.27 Å) and two longer (3.42 Å) Pb–Br bond lengths. Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sb–O bond lengths are 2.14 Å. O2- is bonded to two equivalent Pb2+ and two equivalent Sb3+ atoms to form distorted OSb2Pb2 tetrahedra that share corners with four equivalent OSb2Pb2 tetrahedra, corners with eight equivalent BrPb4 tetrahedra, and edges with four equivalent OSb2Pb2 tetrahedra. Br1- is bonded to four equivalent Pb2+ atoms to form BrPb4 tetrahedra that share corners with four equivalent BrPb4 tetrahedra, corners with sixteen equivalent OSb2Pb2 tetrahedra, and edges with four equivalent BrPb4 tetrahedra.
DOI: 10.17188/1696442
title: Materials Data on Na4Sr(Ge2O5)3 by Materials Project

description: Na4SrGe6O15 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.54 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent GeO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.49 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.60 Å) and six longer (2.61 Å) Sr–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.83 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with two equivalent GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.89–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sr2+, and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ge4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sr2+, and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Ge4+ atom.
DOI: 10.17188/1696444
title: Materials Data on CaYAlO4 by Materials Project

description: CaYAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.62 Å. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.62 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Al–O bond distances ranging from 1.85–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent Y3+, and one Al3+ atom to form distorted OCaY4Al octahedra that share corners with seventeen OCa2Y2Al2 octahedra, edges with eight OCaY4Al octahedra, and faces with four equivalent OCa2Y2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one Y3+, and one Al3+ atom to form distorted OCa4YAl octahedra that share corners with seventeen OCa2Y2Al2 octahedra, edges with eight OCaY4Al octahedra, and faces with four equivalent OCa2Y2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Y3+, and two equivalent Al3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa2Y2Al2 octahedra. The corner-sharing octahedra tilt angles range from 8–54°.
DOI: 10.17188/1696445
title: Materials Data on Cs2RbRuF6 by Materials Project

description: Cs2RbRuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent RuF6 octahedra. All Cs–F bond lengths are 3.36 Å. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent RuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.69 Å. Ru3+ is bonded to six equivalent F1- atoms to form RuF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–F bond lengths are 2.03 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Ru3+ atom.
DOI: 10.17188/1696446
title: Materials Data on Mn(C4N3)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: 10.17188/1696447
title: Materials Data on Li2NiO3 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: 10.17188/1696448
title: Materials Data on LiVOF3 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: 10.17188/1696449
title: Materials Data on Ba3PrIr2O9 by Materials Project

description: Ba3PrIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent PrO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.93–3.26 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent PrO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (3.02 Å) and six longer (3.04 Å) Ba–O bond lengths. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Pr–O bond lengths are 2.32 Å. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent PrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.97 Å) and three longer (2.07 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ir+4.50+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°.
DOI: 10.17188/1696450
title: Materials Data on MnPO4F 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: 10.17188/1696451
title: Materials Data on Tl2S by Materials Project

description: Tl2S is trigonal omega-like structured and crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three Tl2S sheets oriented in the (0, 0, 1) direction. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.01 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.01 Å. In the third Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.01 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.94 Å) and one longer (3.08 Å) Tl–S bond lengths. In the fifth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.94 Å) and one longer (3.08 Å) Tl–S bond lengths. In the sixth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.93–3.08 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the second S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the third S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the fourth S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the fifth S2- site, S2- is bonded to six Tl1+ atoms to form distorted edge-sharing STl6 pentagonal pyramids.
DOI: 10.17188/1696452
title: Materials Data on Sr3LaMn2O8 by Materials Project

description: Sr3LaMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.80 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.79 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.79 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.94–2.07 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+3.50+ atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr3LaMn2 octahedra, edges with eight OSr4LaMn octahedra, and faces with four equivalent OSr3LaMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to four Sr2+, one La3+, and one Mn+3.50+ atom to form distorted OSr4LaMn octahedra that share corners with seventeen OSr3LaMn2 octahedra, edges with eight OSr5Mn octahedra, and faces with four equivalent OSr3LaMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Mn+3.50+ atom to form distorted OSr3La2Mn octahedra that share corners with seventeen OSr3LaMn2 octahedra, edges with eight OSr5Mn octahedra, and faces with four equivalent OSr3LaMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Mn+3.50+ atom to form distorted OSr3La2Mn octahedra that share corners with seventeen OSr3LaMn2 octahedra, edges with eight OSr5Mn octahedra, and faces with four equivalent OSr3LaMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O2- site, O2- is bonded to three Sr2+, one La3+, and two Mn+3.50+ atoms to form distorted OSr3LaMn2 octahedra that share corners with fourteen OSr5Mn octahedra, edges with two equivalent OSr3LaMn2 octahedra, and faces with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 3–56°.
DOI: 10.17188/1696453
title: Materials Data on Ce5Mg by Materials Project

description: MgCe5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Ce atoms to form MgCe12 cuboctahedra that share corners with eighteen equivalent CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe12 cuboctahedra, edges with twelve CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe12 cuboctahedra, and faces with eighteen CeCe10Mg2 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.40 Å) Mg–Ce bond lengths. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.28–3.46 Å. In the second Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen equivalent CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Ce bond lengths are 3.34 Å. In the third Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with nine equivalent MgCe12 cuboctahedra, corners with nine equivalent CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with three equivalent MgCe12 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. All Ce–Ce bond lengths are 3.34 Å.
DOI: 10.17188/1696454
title: Materials Data on SrZnSb2 by Materials Project

description: SrZnSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Sr–Sb bond distances ranging from 3.43–3.50 Å. Zn2+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.79–2.82 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Sb2- atoms. There are two shorter (2.95 Å) and two longer (3.38 Å) Sb–Sb bond lengths. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1696456
title: Materials Data on Mg2Si5N8 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: 10.17188/1696457
title: Materials Data on NaH8SeNO6 by Materials Project

description: NaNH6SeO6H2 crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four hydrogen molecules and four NaNH6SeO6 clusters. In each NaNH6SeO6 cluster, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.73 Å. N5+ is bonded in a single-bond geometry to one Se2- atom. The N–Se bond length is 1.64 Å. There are six 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 0.98 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to one N5+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 1.98–2.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Se2-, and one O2- atom. The O–O bond length is 1.25 Å. In the fifth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1696458
title: Materials Data on Mn4Cr(Co2Si)5 by Materials Project

description: CrMn4(Co2Si)5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr2+ is bonded in a 8-coordinate geometry to eight Co1+ and six equivalent Si4- atoms. There are six shorter (2.44 Å) and two longer (2.45 Å) Cr–Co bond lengths. All Cr–Si bond lengths are 2.82 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight Co1+ and six Si4- atoms. All Mn–Co bond lengths are 2.44 Å. All Mn–Si bond lengths are 2.82 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight Co1+ and six Si4- atoms. All Mn–Co bond lengths are 2.44 Å. All Mn–Si bond lengths are 2.82 Å. There are six inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a distorted body-centered cubic geometry to one Cr2+, three equivalent Mn2+, and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the second Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the third Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four Mn2+ and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the fourth Co1+ site, Co1+ is bonded in a body-centered cubic geometry to three equivalent Cr2+, one Mn2+, and four equivalent Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the fifth Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four Mn2+ and four Si4- atoms. There are three shorter (2.44 Å) and one longer (2.45 Å) Co–Si bond lengths. In the sixth Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to three equivalent Cr2+, three equivalent Mn2+, and eight Co1+ atoms. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to six equivalent Mn2+ and eight Co1+ atoms. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to six Mn2+ and eight Co1+ atoms.
DOI: 10.17188/1696459
title: Materials Data on PBr by Materials Project

description: BrP crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one BrP cluster. P is bonded in a distorted water-like geometry to one P and one Br atom. The P–P bond length is 2.05 Å. The P–Br bond length is 2.25 Å. Br is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1696460
title: Materials Data on US2O17 by Materials Project

description: UO7(SO4)2O2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two oxygen molecules, four sulfuric acid molecules, and two UO7 clusters. In each UO7 cluster, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.82–2.38 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom.