cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752495
title: Materials Data on Gd3SbO3 by Materials Project

description: Gd3SbO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four O2- atoms. There are two shorter (3.42 Å) and two longer (3.47 Å) Gd–Sb bond lengths. There are a spread of Gd–O bond distances ranging from 2.29–2.66 Å. In the second Gd3+ site, Gd3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb3- and four O2- atoms. Both Gd–Sb bond lengths are 3.29 Å. There are a spread of Gd–O bond distances ranging from 2.24–2.35 Å. In the third Gd3+ site, Gd3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb3- and four O2- atoms. Both Gd–Sb bond lengths are 3.24 Å. There are a spread of Gd–O bond distances ranging from 2.26–2.46 Å. Sb3- is bonded in a body-centered cubic geometry to eight Gd3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 trigonal pyramids. In the third O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd4 trigonal pyramids.
DOI: 10.17188/1752496
title: Materials Data on Ce4Cu3(SO)4 by Materials Project

description: Ce4Cu3(SO)4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four O2- atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Ce–S bond lengths. All Ce–O bond lengths are 2.33 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.38 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.38 Å. S2- is bonded in a 3-coordinate geometry to four equivalent Ce3+ and three Cu+1.33+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.
DOI: 10.17188/1752498
title: Materials Data on Li3Mn2CoO6 by Materials Project

description: Li3Mn2CoO6 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, an edgeedge with one CoO6 octahedra, edges with five equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.09–2.41 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 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 6–7°. There are two shorter (2.12 Å) and four longer (2.18 Å) Li–O bond lengths. Mn+2.50+ is bonded to six O2- atoms to form MnO6 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 4–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.33 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent 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 4–9°. There are a spread of Co–O bond distances ranging from 1.94–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+2.50+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.50+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1752499
title: Materials Data on Er6Nb4Al43 by Materials Project

description: Er6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Nb, and fifteen Al atoms. The Er–Er bond length is 3.47 Å. The Er–Nb bond length is 3.48 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.47 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbEr2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Er and ten Al atoms to form distorted NbEr2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.64–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.06 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.08 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Nb, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlEr3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbEr2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form AlEr3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlEr3Al9 cuboctahedra, and faces with three equivalent NbEr2Al10 cuboctahedra.
DOI: 10.17188/1752500
title: Materials Data on Na(MoSe)3 by Materials Project

description: Na(MoSe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine equivalent Se atoms. There are three shorter (3.26 Å) and six longer (3.44 Å) Na–Se bond lengths. Mo is bonded in a distorted see-saw-like geometry to four equivalent Se atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. Se is bonded in a 7-coordinate geometry to three equivalent Na and four equivalent Mo atoms.
DOI: 10.17188/1752501
title: Materials Data on Cd5Ge(PO6)2 by Materials Project

description: Cd5Ge(PO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.50 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.65 Å. In the third Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.84 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.86 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.92 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. 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 1.55–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cd2+ and one Ge4+ atom to form distorted corner-sharing OCd3Ge tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded to three Cd2+ and one Ge4+ atom to form distorted corner-sharing OCd3Ge tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Cd2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom.
DOI: 10.17188/1752502
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.38–2.97 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.16 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to five Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.63–3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.65–3.05 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.44–3.21 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.22–2.98 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the third Si site, Si is bonded in a 6-coordinate geometry to four Mg and three equivalent Si atoms.
DOI: 10.17188/1752503
title: Materials Data on CaHgAu2 by Materials Project

description: CaAu2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaAu2Hg ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Au atoms. Both Ca–Au bond lengths are 2.69 Å. Au is bonded in a linear geometry to one Ca and one Hg atom. The Au–Hg bond length is 2.96 Å. Hg is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1752504
title: Materials Data on TiPd3 by Materials Project

description: Pd3Ti is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Pd atoms to form TiPd12 cuboctahedra that share corners with six equivalent TiPd12 cuboctahedra, corners with twelve equivalent PdTi4Pd8 cuboctahedra, edges with eighteen PdTi4Pd8 cuboctahedra, faces with eight TiPd12 cuboctahedra, and faces with twelve PdTi4Pd8 cuboctahedra. There are six shorter (2.77 Å) and six longer (2.78 Å) Ti–Pd bond lengths. In the second Ti site, Ti is bonded to twelve Pd atoms to form TiPd12 cuboctahedra that share corners with twelve equivalent TiPd12 cuboctahedra, edges with twenty-four PdTi4Pd8 cuboctahedra, faces with six equivalent TiPd12 cuboctahedra, and faces with twelve PdTi4Pd8 cuboctahedra. All Ti–Pd bond lengths are 2.78 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four Ti and eight Pd atoms to form distorted PdTi4Pd8 cuboctahedra that share corners with twelve equivalent PdTi4Pd8 cuboctahedra, edges with eight TiPd12 cuboctahedra, edges with sixteen PdTi4Pd8 cuboctahedra, faces with four TiPd12 cuboctahedra, and faces with fourteen PdTi4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.77–2.79 Å. In the second Pd site, Pd is bonded to four Ti and eight Pd atoms to form distorted PdTi4Pd8 cuboctahedra that share corners with four equivalent TiPd12 cuboctahedra, corners with fourteen equivalent PdTi4Pd8 cuboctahedra, edges with six TiPd12 cuboctahedra, edges with twelve PdTi4Pd8 cuboctahedra, faces with four TiPd12 cuboctahedra, and faces with sixteen PdTi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.
DOI: 10.17188/1752505
title: Materials Data on Na5Er(MoO4)4 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: 10.17188/1752506
title: Materials Data on Li4CoO3 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: 10.17188/1752509
title: Materials Data on LiP4WO12 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: 10.17188/1752510
title: Materials Data on Tl3In5Se8 by Materials Project

description: Tl3In5Se8 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. There are three inequivalent In+2.60+ sites. In the first In+2.60+ site, In+2.60+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the second In+2.60+ site, In+2.60+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the third In+2.60+ site, In+2.60+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All In–Se bond lengths are 3.51 Å. Se2- is bonded in a 2-coordinate geometry to three Tl1+ and three In+2.60+ atoms.
DOI: 10.17188/1752511
title: Materials Data on Ba3ThSe7 by Materials Project

description: Ba3ThSe3(Se2)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.43- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.43- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.42 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.43- atoms. There are a spread of Th–Se bond distances ranging from 2.97–3.08 Å. There are four inequivalent Se+1.43- sites. In the first Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to three Ba2+, one Th4+, and one Se+1.43- atom. The Se–Se bond length is 2.41 Å. In the second Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to three Ba2+, one Th4+, and one Se+1.43- atom. The Se–Se bond length is 2.41 Å. In the third Se+1.43- site, Se+1.43- is bonded to four Ba2+ and one Th4+ atom to form SeBa4Th trigonal bipyramids that share corners with eight equivalent SeBa4Th trigonal bipyramids and edges with three equivalent SeBa3Th2 square pyramids. In the fourth Se+1.43- site, Se+1.43- is bonded to three Ba2+ and two equivalent Th4+ atoms to form distorted SeBa3Th2 square pyramids that share corners with two equivalent SeBa3Th2 square pyramids and edges with six equivalent SeBa4Th trigonal bipyramids.
DOI: 10.17188/1752512
title: Materials Data on KMnO2 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: 10.17188/1752513
title: Materials Data on NaZn3H3S2O9 by Materials Project

description: NaZn3H3S2O9 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.50 Å. There are three shorter (2.44 Å) and three longer (2.63 Å) Na–O bond lengths. Zn2+ is bonded to five O2- atoms to form corner-sharing ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.05–2.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.55 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded to three equivalent Zn2+ and one H1+ atom to form distorted corner-sharing OZn3H tetrahedra. In the third O2- site, O2- is bonded to three equivalent Zn2+ and one H1+ atom to form distorted corner-sharing OZn3H tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one S4+ atom.
DOI: 10.17188/1752514
title: Materials Data on Nd2C3O17 by Materials Project

description: Nd2C2O11CO2(O2)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four carbon dioxide molecules; eight hydrogen peroxide molecules; and two Nd2C2O11 sheets oriented in the (0, 0, 1) direction. In each Nd2C2O11 sheet, there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.62 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.69 Å. C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one Nd and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the fourth O site, O is bonded in an L-shaped geometry to one Nd and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1752515
title: Materials Data on Ag3Bi by Materials Project

description: Ag3Bi is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve equivalent BiAg6Bi6 cuboctahedra, edges with eighteen AgAg12 cuboctahedra, faces with two equivalent BiAg6Bi6 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.88–3.26 Å. In the second Ag site, Ag is bonded to nine Ag and three equivalent Bi atoms to form AgAg9Bi3 cuboctahedra that share corners with eighteen equivalent AgAg9Bi3 cuboctahedra, edges with six equivalent BiAg6Bi6 cuboctahedra, edges with twelve AgAg12 cuboctahedra, faces with six equivalent BiAg6Bi6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.26 Å) Ag–Ag bond lengths. There are two shorter (3.22 Å) and one longer (3.23 Å) Ag–Bi bond lengths. Bi is bonded to six equivalent Ag and six equivalent Bi atoms to form BiAg6Bi6 cuboctahedra that share corners with six equivalent BiAg6Bi6 cuboctahedra, corners with twelve equivalent AgAg12 cuboctahedra, edges with six equivalent BiAg6Bi6 cuboctahedra, edges with twelve equivalent AgAg9Bi3 cuboctahedra, faces with six equivalent BiAg6Bi6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.26 Å) Bi–Bi bond lengths.
DOI: 10.17188/1752516
title: Materials Data on Cr2Cd3N4 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