cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652039
title: Materials Data on Pr5AgSn3 by Materials Project

description: Pr5AgSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ag and five equivalent Sn atoms. Both Pr–Ag bond lengths are 3.15 Å. There are a spread of Pr–Sn bond distances ranging from 3.27–3.57 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Pr–Sn bond lengths are 3.47 Å. Ag is bonded to six equivalent Pr atoms to form face-sharing AgPr6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1652040
title: Materials Data on MgTi2 by Materials Project

description: MgTi2 is beta-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten equivalent Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve equivalent TiMg5Ti7 cuboctahedra, edges with eight equivalent TiMg5Ti7 cuboctahedra, edges with ten equivalent MgMg2Ti10 cuboctahedra, faces with four equivalent MgMg2Ti10 cuboctahedra, and faces with sixteen equivalent TiMg5Ti7 cuboctahedra. Both Mg–Mg bond lengths are 2.89 Å. There are a spread of Mg–Ti bond distances ranging from 2.94–3.04 Å. Ti is bonded to five equivalent Mg and seven equivalent Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve equivalent TiMg5Ti7 cuboctahedra, edges with four equivalent MgMg2Ti10 cuboctahedra, edges with fourteen equivalent TiMg5Ti7 cuboctahedra, faces with eight equivalent MgMg2Ti10 cuboctahedra, and faces with twelve equivalent TiMg5Ti7 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.87–3.05 Å.
DOI: 10.17188/1652041
title: Materials Data on Tm5SbPt2 by Materials Project

description: Tm5Pt2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Pt and two equivalent Sb atoms to form distorted corner-sharing TmSb2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Tm–Pt bond lengths are 2.96 Å. Both Tm–Sb bond lengths are 3.42 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Sb atoms. There are one shorter (2.89 Å) and two longer (2.95 Å) Tm–Pt bond lengths. Both Tm–Sb bond lengths are 3.25 Å. Pt is bonded in a 8-coordinate geometry to eight Tm atoms. Sb is bonded in a 10-coordinate geometry to ten Tm atoms.
DOI: 10.17188/1652042
title: Materials Data on CrO by Materials Project

description: CrO crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are one shorter (2.06 Å) and three longer (2.07 Å) Cr–O bond lengths. O2- is bonded to four equivalent Cr2+ atoms to form a mixture of distorted corner and edge-sharing OCr4 tetrahedra.
DOI: 10.17188/1652043
title: Materials Data on ZnN6 by Materials Project

description: ZnN6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N+0.33- atoms to form corner-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 1.99–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to four N+0.33- atoms to form distorted corner-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 1.99–2.11 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.15 Å. In the fourth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.15 Å. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the seventh N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.15 Å. In the ninth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the tenth N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.
DOI: 10.17188/1652044
title: Materials Data on MgAlO2F5 by Materials Project

description: MgAlO2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg is bonded to two equivalent O and four equivalent F atoms to form MgO2F4 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 38°. Both Mg–O bond lengths are 2.19 Å. All Mg–F bond lengths are 1.96 Å. Al is bonded to six F atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent MgO2F4 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There is four shorter (1.83 Å) and two longer (1.84 Å) Al–F bond length. O is bonded in a single-bond geometry to one Mg atom. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Mg and one Al atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Al atoms.
DOI: 10.17188/1652045
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.08–2.28 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.31 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.92–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.
DOI: 10.17188/1652046
title: Materials Data on Zn3(SnRu)2 by Materials Project

description: Zn3(RuSn)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to four Zn and five Sn atoms. There are two shorter (2.65 Å) and two longer (2.69 Å) Ru–Zn bond lengths. There are a spread of Ru–Sn bond distances ranging from 2.63–2.83 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to seven Zn and three Sn atoms. There are a spread of Ru–Zn bond distances ranging from 2.64–2.85 Å. There are a spread of Ru–Sn bond distances ranging from 2.68–2.89 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to three equivalent Ru, four Zn, and one Sn atom. There are a spread of Zn–Zn bond distances ranging from 2.46–2.86 Å. The Zn–Sn bond length is 3.22 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four Ru, three Zn, and five Sn atoms. There are one shorter (2.63 Å) and one longer (2.70 Å) Zn–Zn bond lengths. There are a spread of Zn–Sn bond distances ranging from 2.94–3.21 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to four Ru, three Zn, and four equivalent Sn atoms. There are two shorter (3.00 Å) and two longer (3.11 Å) Zn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Ru and six Zn atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four Ru and four Zn atoms.
DOI: 10.17188/1652047
title: Materials Data on CeAl2Pt by Materials Project

description: CePtAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to three equivalent Pt and ten equivalent Al atoms. There are one shorter (2.98 Å) and two longer (3.17 Å) Ce–Pt bond lengths. There are a spread of Ce–Al bond distances ranging from 3.17–3.44 Å. Pt is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Al atoms. There are two shorter (2.58 Å) and four longer (2.63 Å) Pt–Al bond lengths. Al is bonded in a 3-coordinate geometry to five equivalent Ce and three equivalent Pt atoms.
DOI: 10.17188/1652048
title: Materials Data on SrCa by Materials Project

description: SrCa is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to six equivalent Sr and six Ca atoms to form SrSr6Ca6 cuboctahedra that share corners with twelve SrSr6Ca6 cuboctahedra, edges with twelve SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent SrSr6Ca6 cuboctahedra, and faces with twelve CaSr6Ca6 cuboctahedra. All Sr–Sr bond lengths are 4.08 Å. All Sr–Ca bond lengths are 4.08 Å. In the second Sr site, Sr is bonded to ten equivalent Sr and six Ca atoms to form SrSr10Ca6 cuboctahedra that share corners with ten CaSr6Ca6 cuboctahedra, corners with twelve SrSr6Ca6 cuboctahedra, edges with eight CaSr6Ca6 cuboctahedra, edges with sixteen SrSr6Ca6 cuboctahedra, faces with sixteen equivalent SrSr10Ca6 cuboctahedra, and faces with eighteen CaSr6Ca6 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.08–8.17 Å. All Sr–Ca bond lengths are 4.08 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with twelve CaSr6Ca6 cuboctahedra, edges with twelve equivalent SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent CaSr6Ca6 cuboctahedra, and faces with twelve equivalent SrSr6Ca6 cuboctahedra. All Ca–Ca bond lengths are 4.08 Å. In the second Ca site, Ca is bonded to six Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with five equivalent SrSr10Ca6 cuboctahedra, corners with twelve CaSr6Ca6 cuboctahedra, edges with ten SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent CaSr6Ca6 cuboctahedra, and faces with fifteen SrSr6Ca6 cuboctahedra. All Ca–Sr bond lengths are 4.08 Å. All Ca–Ca bond lengths are 4.08 Å. In the third Ca site, Ca is bonded to six Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with five equivalent SrSr10Ca6 cuboctahedra, corners with twelve CaSr6Ca6 cuboctahedra, edges with ten SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent CaSr6Ca6 cuboctahedra, and faces with fifteen SrSr6Ca6 cuboctahedra. All Ca–Ca bond lengths are 4.08 Å.
DOI: 10.17188/1652049
title: Materials Data on Ca5ZnN4 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: 10.17188/1652050
title: Materials Data on V6O5F19 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: 10.17188/1652051
title: Materials Data on LiV3OF11 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: 10.17188/1652052
title: Materials Data on TiMnN2 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: 10.17188/1652053
title: Materials Data on H9C3SeN3 by Materials Project

description: (C3H9Se)2(N2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight triazane molecules and eight C3H9Se clusters. In each C3H9Se cluster, there are three inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. In the second C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.95 Å. In the third C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. All C–H bond lengths are 1.10 Å. The C–Se bond length is 1.96 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. Se2- is bonded in a 6-coordinate geometry to three C+0.67+ atoms.
DOI: 10.17188/1652054
title: Materials Data on TbAl3Ni2 by Materials Project

description: TbNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Tb–Ni bond lengths are 3.13 Å. There are six shorter (3.20 Å) and six longer (3.31 Å) Tb–Al bond lengths. In the second Tb site, Tb is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Tb–Ni bond lengths are 2.85 Å. Ni is bonded in a 9-coordinate geometry to three Tb and six Al atoms. There are four shorter (2.49 Å) and two longer (2.51 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Tb and four equivalent Ni atoms to form a mixture of distorted face, edge, and corner-sharing AlTb4Ni4 cuboctahedra. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb and four equivalent Ni atoms.
DOI: 10.17188/1652056
title: Materials Data on Cd(Cu3O4)2 by Materials Project

description: Cd(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. Cd2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cd–O bond lengths are 2.33 Å. O2- is bonded to three equivalent Cu+2.33+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing OCdCu3 trigonal pyramids.
DOI: 10.17188/1652057
title: Materials Data on Hf(TeSe3)2 by Materials Project

description: Hf(TeSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hf4+ is bonded in an octahedral geometry to six Se2- atoms. There are a spread of Hf–Se bond distances ranging from 2.65–2.70 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Te–Se bond distances ranging from 2.53–2.64 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to one Hf4+ and one Te4+ atom. In the second Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one Te4+ atom. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Te4+ atom.
DOI: 10.17188/1652058
title: Materials Data on K2MnAgF6 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: 10.17188/1652059
title: Materials Data on Ba(ZnSb)2 by Materials Project

description: BaZn2Sb2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BaZn2Sb2 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a distorted square co-planar geometry to four equivalent Sb3- atoms. All Ba–Sb bond lengths are 3.42 Å. Zn2+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.98 Å) Zn–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1652060
title: Materials Data on Ta3FeS6 by Materials Project

description: FeTa3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent FeS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.49 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent FeS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.46 Å) and three longer (2.50 Å) Ta–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Fe–S bond lengths are 2.32 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta3+ and one Fe3+ atom.
DOI: 10.17188/1652062
title: Materials Data on Yb by Materials Project

description: Yb is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to twelve Yb atoms to form a mixture of corner, edge, and face-sharing YbYb12 cuboctahedra. There are six shorter (3.85 Å) and six longer (3.86 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to twelve Yb atoms to form a mixture of corner, edge, and face-sharing YbYb12 cuboctahedra. All Yb–Yb bond lengths are 3.85 Å.
DOI: 10.17188/1652063
title: Materials Data on BiBPbO4 by Materials Project

description: PbBiBO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. Pb2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.04 Å. Bi3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.22–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, one Pb2+, and one Bi3+ atom.
DOI: 10.17188/1652064
title: Materials Data on U4Si3Mo by Materials Project

description: U4MoSi3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to one U and six Si atoms. The U–U bond length is 2.59 Å. There are a spread of U–Si bond distances ranging from 2.88–3.00 Å. Mo is bonded in a 4-coordinate geometry to four equivalent Si atoms. All Mo–Si bond lengths are 2.58 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to eight equivalent U and two equivalent Mo atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to eight equivalent U and two equivalent Si atoms. Both Si–Si bond lengths are 2.65 Å.