cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758153
title: Materials Data on Ti4MnS8 by Materials Project

description: Ti2MnS4(TiS2)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ti2MnS4 sheet oriented in the (0, 0, 1) direction and two TiS2 sheets oriented in the (0, 0, 1) direction. In the Ti2MnS4 sheet, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.42 Å) and three longer (2.52 Å) Ti–S bond lengths. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent MnS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Mn–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti+3.50+ and three equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing STi3Mn3 pentagonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms. In each TiS2 sheet, Ti+3.50+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.
DOI: 10.17188/1758154
title: Materials Data on KZn2CdB2O6F by Materials Project

description: CdZn2KB2O6F crystallizes in the trigonal P-31c space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to six equivalent O2- and three equivalent F1- atoms. All K–O bond lengths are 3.00 Å. All K–F bond lengths are 2.94 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent ZnO3F trigonal pyramids. All Cd–O bond lengths are 2.34 Å. Zn2+ is bonded to three equivalent O2- and one F1- atom to form ZnO3F trigonal pyramids that share corners with three equivalent CdO6 octahedra and a cornercorner with one ZnO3F trigonal pyramid. The corner-sharing octahedral tilt angles are 74°. All Zn–O bond lengths are 1.95 Å. The Zn–F bond length is 2.06 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a 2-coordinate geometry to one K1+, one Cd2+, one Zn2+, and one B3+ atom. F1- is bonded to three equivalent K1+ and two equivalent Zn2+ atoms to form distorted corner-sharing FK3Zn2 trigonal bipyramids.
DOI: 10.17188/1758155
title: Materials Data on Pr(GePt)2 by Materials Project

description: Pr(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.30–3.44 Å. There are a spread of Pr–Ge bond distances ranging from 3.27–3.42 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Pr and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.53 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.58 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Pr and five Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Pt atoms.
DOI: 10.17188/1758156
title: Materials Data on Sr12Zn2Co6O25 by Materials Project

description: Sr12Co6Zn2O25 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five 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 2.44–2.85 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 2.51–2.83 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 2.66–2.81 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.70 Å. In the fifth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.70 Å. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra and corners with two equivalent ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with four equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.83–2.07 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with four equivalent CoO5 trigonal bipyramids. There are one shorter (1.97 Å) and four longer (2.09 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Co+3.67+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Co+3.67+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Co+3.67+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Co+3.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 6–56°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Co+3.67+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded to four Sr2+ and two Co+3.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 6–56°.
DOI: 10.17188/1758157
title: Materials Data on Ba2MoO3F4 by Materials Project

description: Ba2MoO3F4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are a spread of Ba–O bond distances ranging from 2.90–2.99 Å. There are a spread of Ba–F bond distances ranging from 2.71–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.10 Å. There are a spread of Ba–F bond distances ranging from 2.65–2.91 Å. Mo6+ is bonded to four O2- and two F1- atoms to form corner-sharing MoO4F2 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mo–O bond distances ranging from 1.77–2.01 Å. There are one shorter (2.10 Å) and one longer (2.15 Å) Mo–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Mo6+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Mo6+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Mo6+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.
DOI: 10.17188/1758158
title: Materials Data on Ti5Al2C3 by Materials Project

description: Ti5Al2C3 is H-Phase-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded to six C atoms to form edge-sharing TiC6 octahedra. There are three shorter (2.19 Å) and three longer (2.20 Å) Ti–C bond lengths. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.92 Å. All Ti–C bond lengths are 2.07 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.90 Å. All Ti–C bond lengths are 2.11 Å. In the fourth Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.89 Å. All Ti–C bond lengths are 2.11 Å. In the fifth Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.91 Å. All Ti–C bond lengths are 2.07 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ti and six equivalent Al atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with six CTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with six CTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–21°. All Al–Al bond lengths are 3.07 Å. In the second Al site, Al is bonded to six Ti and six equivalent Al atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with six CTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with six CTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–21°. All Al–Al bond lengths are 3.07 Å. There are three inequivalent C sites. In the first C site, C is bonded to six Ti atoms to form CTi6 octahedra that share corners with three equivalent AlTi6Al6 cuboctahedra, corners with three equivalent CTi6 octahedra, edges with three equivalent AlTi6Al6 cuboctahedra, and edges with nine CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C site, C is bonded to six Ti atoms to form CTi6 octahedra that share corners with three equivalent AlTi6Al6 cuboctahedra, corners with three equivalent CTi6 octahedra, edges with three equivalent AlTi6Al6 cuboctahedra, and edges with nine CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C site, C is bonded to six Ti atoms to form CTi6 octahedra that share corners with six AlTi6Al6 cuboctahedra, edges with six AlTi6Al6 cuboctahedra, and edges with six equivalent CTi6 octahedra.
DOI: 10.17188/1758159
title: Materials Data on LiLa3Ti4O12 by Materials Project

description: La3LiTi4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.84 Å) Li–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, corners with eight LaO12 cuboctahedra, a faceface with one LiO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.78 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent LiO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) La–O bond lengths. Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent LiO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, two equivalent La3+, and two equivalent Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, three La3+, and two equivalent Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ti+3.50+ atoms.
DOI: 10.17188/1758160
title: Materials Data on MgMn3Te4 by Materials Project

description: MgMn3Te4 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Te2- atoms to form MgTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with eight equivalent MnTe4 tetrahedra. All Mg–Te bond lengths are 2.81 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with eight MnTe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.77 Å) Mn–Te bond lengths. In the second Mn2+ site, Mn2+ is bonded to four equivalent Te2- atoms to form corner-sharing MnTe4 tetrahedra. All Mn–Te bond lengths are 2.78 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Mn2+ atoms to form corner-sharing TeMn4 tetrahedra. In the second Te2- site, Te2- is bonded to two equivalent Mg2+ and two equivalent Mn2+ atoms to form corner-sharing TeMg2Mn2 tetrahedra.
DOI: 10.17188/1758161
title: Materials Data on MnPb2WO6 by Materials Project

description: Pb2MnWO6 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of W–O bond distances ranging from 1.86–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of W–O bond distances ranging from 1.86–2.15 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Mn–O bond distances ranging from 2.16–2.44 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Mn–O bond distances ranging from 2.17–2.41 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.58 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.59 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one W6+, one Mn2+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one W6+ and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two Pb2+ atoms.
DOI: 10.17188/1758162
title: Materials Data on PdPb4Au by Materials Project

description: PdAuPb4 is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Pd is bonded in a 10-coordinate geometry to two equivalent Au and eight equivalent Pb atoms. Both Pd–Au bond lengths are 2.91 Å. All Pd–Pb bond lengths are 3.08 Å. Au is bonded in a distorted q6 geometry to two equivalent Pd and eight equivalent Pb atoms. All Au–Pb bond lengths are 3.08 Å. Pb is bonded in a 7-coordinate geometry to two equivalent Pd, two equivalent Au, and three equivalent Pb atoms. There are one shorter (3.26 Å) and two longer (3.45 Å) Pb–Pb bond lengths.
DOI: 10.17188/1758163
title: Materials Data on Pr2Mg by Materials Project

description: MgPr2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgPr2 sheets oriented in the (1, 0, 0) direction. Mg is bonded in a body-centered cubic geometry to eight Pr atoms. There are a spread of Mg–Pr bond distances ranging from 3.40–3.43 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. In the second Pr site, Pr is bonded in a 12-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1758164
title: Materials Data on NaTlO by Materials Project

description: NaTlO is Marcasite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to one Tl1+ and three equivalent O2- atoms. The Na–Tl bond length is 3.23 Å. All Na–O bond lengths are 2.33 Å. Tl1+ is bonded in a 4-coordinate geometry to one Na1+ and three equivalent O2- atoms. All Tl–O bond lengths are 2.51 Å. O2- is bonded to three equivalent Na1+ and three equivalent Tl1+ atoms to form edge-sharing ONa3Tl3 octahedra.
DOI: 10.17188/1758165
title: Materials Data on Cd2AgPt by Materials Project

description: PtAgCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Pt–Cd bond lengths are 2.89 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Cd atoms. All Ag–Cd bond lengths are 2.89 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Ag atoms.
DOI: 10.17188/1758166
title: Materials Data on Li2CoNiO4 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: 10.17188/1758167
title: Materials Data on AsPt3 by Materials Project

description: Pt3As crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt+0.67+ is bonded in a see-saw-like geometry to four equivalent As2- atoms. There are two shorter (2.79 Å) and two longer (2.88 Å) Pt–As bond lengths. As2- is bonded to twelve equivalent Pt+0.67+ atoms to form a mixture of face and corner-sharing AsPt12 cuboctahedra.
DOI: 10.17188/1758168
title: Materials Data on BaSmCuBO5 by Materials Project

description: BaSmCuBO5 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.27 Å. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Sm–O bond lengths. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two equivalent Sm3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1758169
title: Materials Data on YGeBiO5 by Materials Project

description: YBiGeO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five equivalent GeO4 tetrahedra and edges with three equivalent YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.42 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent YO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Ge4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form edge-sharing OY2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1758170
title: Materials Data on Y2SiPd by Materials Project

description: Y2PdSi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PdSi ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pd and one Si atom. The Y–Pd bond length is 2.63 Å. The Y–Si bond length is 2.61 Å. Pd is bonded in a linear geometry to two equivalent Y atoms. Si is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1758171
title: Materials Data on Ba(ZnN)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