cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753967
title: Materials Data on Ca10P6SO24 by Materials Project

description: Ca10(PO4)6S crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.38 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.59 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.37 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.60 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.34–3.01 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.97 Å. There are a spread of Ca–O bond distances ranging from 2.33–2.90 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. S2- is bonded in a distorted octahedral geometry to six Ca2+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom.
DOI: 10.17188/1753968
title: Materials Data on BaNp(HO2)3 by Materials Project

description: BaNp(HO2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.19 Å. There are two inequivalent Np7+ sites. In the first Np7+ site, Np7+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Np–O bond distances ranging from 1.90–2.41 Å. In the second Np7+ site, Np7+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Np–O bond distances ranging from 1.91–2.37 Å. There are three 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Np7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Np7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Np7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Np7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Np7+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms.
DOI: 10.17188/1753969
title: Materials Data on Ba3B3Pb2BrO9 by Materials Project

description: Pb2Ba3(BO3)3Br crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.99 Å. Both Ba–Br bond lengths are 3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.22 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. Pb2+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.35–2.49 Å. The Pb–Br bond length is 3.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one B3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one B3+, and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one B3+, and one Pb2+ atom. Br1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1753970
title: Materials Data on CaThNb2O8 by Materials Project

description: CaThNb2O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.52 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.48 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted tetrahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.54 Å. In the second Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Th4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Th4+, and one Nb5+ atom.
DOI: 10.17188/1753972
title: Materials Data on Li6Mn3Nb(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
DOI: 10.17188/1753973
title: Materials Data on NaLi2GaF6 by Materials Project

description: NaLi2GaF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.15 Å. Li1+ is bonded to twelve equivalent F1- atoms to form distorted LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent GaF6 octahedra. All Li–F bond lengths are 2.87 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.90 Å. F1- is bonded in a linear geometry to one Na1+, four equivalent Li1+, and one Ga3+ atom.
DOI: 10.17188/1753975
title: Materials Data on Zr(Fe2P)2 by Materials Project

description: Zr(Fe2P)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Zr is bonded to six equivalent P atoms to form a mixture of distorted edge and corner-sharing ZrP6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.76 Å) and four longer (2.79 Å) Zr–P bond lengths. Fe is bonded in a 3-coordinate geometry to three equivalent P atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) Fe–P bond lengths. P is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Fe atoms.
DOI: 10.17188/1753976
title: Materials Data on TlP3(NO6)2 by Materials Project

description: TlP2(NO4)2PO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four phosphoric acid molecules and one TlP2(NO4)2 framework. In the TlP2(NO4)2 framework, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are four shorter (2.99 Å) and four longer (3.02 Å) Tl–O bond lengths. P5+ is bonded to four O2- atoms to form distorted PO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids and an edgeedge with one TlO8 hexagonal bipyramid. There is two shorter (1.47 Å) and two longer (1.82 Å) P–O bond length. N4+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Tl1+, one P5+, and one N4+ atom.
DOI: 10.17188/1753977
title: Materials Data on Na4Sn2Ge5O17 by Materials Project

description: Na4Sn2Ge5O17 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.55 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.75 Å) and two longer (1.79 Å) Ge–O bond length. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three equivalent SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the second O site, O is bonded to two equivalent Na, one Sn, and one Ge atom to form distorted edge-sharing ONa2SnGe trigonal pyramids. In the third O site, O is bonded in a 3-coordinate geometry to one Na and two Ge atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Na and two Ge atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Na, one Sn, and one Ge atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Ge atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom.
DOI: 10.17188/1753979
title: Materials Data on U3P2S by Materials Project

description: U3P2S is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six equivalent P atoms to form UP6 octahedra that share corners with six equivalent UP3S3 octahedra and edges with twelve UP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. In the second U site, U is bonded to three equivalent P and three equivalent S atoms to form a mixture of corner and edge-sharing UP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. All U–S bond lengths are 2.76 Å. P is bonded to six U atoms to form PU6 octahedra that share corners with three equivalent PU6 octahedra, corners with three equivalent SU6 octahedra, edges with three equivalent SU6 octahedra, and edges with nine equivalent PU6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six equivalent U atoms to form SU6 octahedra that share corners with six equivalent PU6 octahedra, edges with six equivalent PU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1753980
title: Materials Data on NbFe(PbO3)2 by Materials Project

description: NbFe(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.70–3.04 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.66–3.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Fe3+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Fe3+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1753981
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.04 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are two shorter (2.77 Å) and two longer (2.92 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.07 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.11 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.04 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.47 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.
DOI: 10.17188/1753982
title: Materials Data on NpCoS2(NO2)6 by Materials Project

description: (Np(SO5)2)2(CoN3)2(N2)3(O2)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four azanide;cobalt(3+) molecules; four triaziridine molecules; two Np(SO5)2 ribbons oriented in the (1, 0, 0) direction; and two O2 ribbons oriented in the (1, 0, 0) direction. In each Np(SO5)2 ribbon, Np4+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.77–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NpO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one NpO7 pentagonal bipyramid. There is two shorter (1.46 Å) and two longer (1.53 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Np4+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Np4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Np4+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np4+ and one S2- atom. In each O2 ribbon, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent O2- atoms. Both O–O bond lengths are 1.61 Å. In the second O2- site, O2- is bonded in a linear geometry to two equivalent O2- atoms.
DOI: 10.17188/1753983
title: Materials Data on CsSm(NbBr3)6 by Materials Project

description: CsSm(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.15 Å) and six longer (4.24 Å) Cs–Br bond lengths. Sm2+ is bonded to six equivalent Br1- atoms to form SmBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Sm–Br bond lengths are 2.89 Å. Nb+2.50+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one SmBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–Br bond distances ranging from 2.60–2.99 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Sm2+, and one Nb+2.50+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.50+ atoms.
DOI: 10.17188/1753984
title: Materials Data on NaAsF6 by Materials Project

description: NaAsF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Na–F bond lengths are 2.32 Å. As5+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 34°. All As–F bond lengths are 1.77 Å. F1- is bonded in a bent 150 degrees geometry to one Na1+ and one As5+ atom.
DOI: 10.17188/1753989
title: Materials Data on LiMg2Cd by Materials Project

description: LiMg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 2.97 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Cd atoms. All Mg–Cd bond lengths are 2.97 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1753990
title: Materials Data on Li2Ni3SbO8 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: 10.17188/1753991
title: Materials Data on PbI2 by Materials Project

description: PbI2 is trigonal omega-like structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of twelve PbI2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent I1- atoms to form edge-sharing PbI6 octahedra. There are one shorter (3.28 Å) and five longer (3.29 Å) Pb–I bond lengths. I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.
DOI: 10.17188/1753992
title: Materials Data on Cd(CO)6 by Materials Project

description: CdC4(CO)2(O2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four divinylcadmium molecules, eight formaldehyde molecules, four hydrogen peroxide molecules, and eight water molecules.