cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685630
title: Materials Data on MnCu(CO3)4 by Materials Project

description: MnO4Cu(C2O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MnO4 clusters and one Cu(C2O4)2 sheet oriented in the (1, 0, 0) direction. In each MnO4 cluster, Mn7+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.88 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the Cu(C2O4)2 sheet, Cu1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.08–2.31 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom.
DOI: 10.17188/1685631
title: Materials Data on Ba3LaNb3O12 by Materials Project

description: Ba3LaNb3O12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–3.00 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four NbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.41 Å) and six longer (2.99 Å) La–O bond lengths. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.88 Å) and three longer (2.24 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.95 Å) and three longer (2.15 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are three shorter (1.98 Å) and three longer (2.09 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two equivalent La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one La3+, and one Nb5+ atom.
DOI: 10.17632/k8k4vb8v6z.1
title: LINF_290032400

description: 60S ribosomal protein L13; Leishmania infantum
DOI: 10.17188/1685632
title: Materials Data on Rb2ZnGeO4 by Materials Project

description: Rb2ZnGeO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.02 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–2.96 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.40 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.42 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four GeO4 tetrahedra. There is two shorter (1.99 Å) and two longer (2.00 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four ZnO4 tetrahedra. All Ge–O bond lengths are 1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Zn2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Zn2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Zn2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Zn2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Zn2+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Zn2+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Zn2+, and one Ge4+ atom.
DOI: 10.17188/1685633
title: Materials Data on Na(SeO3)4 by Materials Project

description: Na(SeO3)4 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two Na(SeO3)4 ribbons oriented in the (1, 0, 0) direction. Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one SeO4 tetrahedra and an edgeedge with one SeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share a cornercorner with one NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Se–O bond distances ranging from 1.63–1.86 Å. In the second Se site, Se is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.62 Å) and two longer (1.63 Å) Se–O bond length. In the third Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.85 Å. In the fourth Se site, Se is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.62 Å) and two longer (1.63 Å) Se–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the second O site, O is bonded in a distorted water-like geometry to one Na and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na and two Se atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Se atom. In the twelfth O site, O is bonded in a single-bond geometry to one Se atom.
DOI: 10.17632/ds9b3fwb37.1
title: MATLAB and SAS Code for "Design and Validation of a Model for Quality Control Monitoring of Dichotomous IVF Outcomes""

description: This data set includes computer code for the manuscript "Design and Validation of a Model for Quality Control Monitoring of Dichotomous IVF Outcomes". There is 1 SAS file, 1 Excel file, and 10 MATLAB files. The SAS file "PGT_QC_Filter_SART.sas" contains code to filter clinic SART data downloaded as a CSV file with the "all fields export" function. The 10 MATLAB program files contain code to generate relevant analysis and figures for the manuscript. All of the MATLAB code can be run through running the "generate_data.m" file. Some of the code is computer CPU intensive and may take up to an hour or more to run. Specifically, the validation and power calculation portions are CPU intensive. To run the programs more quickly the number of trials used can be decreased in the code. The excel file "Graph Shell.xlsx" contains an outline that can be used to graph information from SAS output on quality control charts. The SAS and MATLAB programs have comments in the code describing functions of each part of the code. These files were uploaded 8/29/2020.
DOI: 10.17188/1685634
title: Materials Data on Sm5Si3 by Materials Project

description: Sm5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sm+2.40+ sites. In the first Sm+2.40+ site, Sm+2.40+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing SmSi6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Sm–Si bond lengths are 3.14 Å. In the second Sm+2.40+ site, Sm+2.40+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Sm–Si bond distances ranging from 2.98–3.52 Å. Si4- is bonded in a 9-coordinate geometry to nine Sm+2.40+ atoms.
DOI: 10.17188/1685636
title: Materials Data on Ba2TbMoO6 by Materials Project

description: Ba2TbMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TbO6 octahedra, and faces with four equivalent MoO6 octahedra. All Ba–O bond lengths are 3.02 Å. Tb3+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–O bond lengths are 2.26 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent TbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb3+, and one Mo5+ atom.
DOI: 10.17188/1685637
title: Materials Data on Rb2GdCl5 by Materials Project

description: Rb2GdCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.60 Å. Gd3+ is bonded to seven Cl1- atoms to form distorted edge-sharing GdCl7 pentagonal bipyramids. There are a spread of Gd–Cl bond distances ranging from 2.72–2.83 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Gd3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Gd3+ atom. In the fourth Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one Gd3+ atom to form distorted corner-sharing ClRb4Gd trigonal bipyramids.
DOI: 10.17188/1685638
title: Materials Data on SrSn2Cl6O5 by Materials Project

description: SrSn2O5Cl6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two SrSn2O5Cl6 ribbons oriented in the (0, 0, 1) direction. Sr is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Sr–O bond distances ranging from 2.31–2.88 Å. Sn is bonded in a tetrahedral geometry to one O and three Cl atoms. The Sn–O bond length is 1.90 Å. There are a spread of Sn–Cl bond distances ranging from 2.33–2.41 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sr and one Sn atom. In the second O site, O is bonded in a water-like geometry to one Sr and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one Sr atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sn atom.
DOI: 10.17188/1685639
title: Materials Data on LiMnF3 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: 10.17188/1685640
title: Materials Data on Cu2GeS3 by Materials Project

description: Cu2GeS3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent GeS4 tetrahedra and corners with seven equivalent CuS4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.32 Å) Cu–S bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with ten equivalent CuS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.39 Å) Ge–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Ge4+ atoms to form corner-sharing SCu2Ge2 tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra.
DOI: 10.17632/cpd27xbvvg.1
title: SVC2004_Feature_Selection_Results

description: Results of feature selection in the SVC2004 dataset by algorithms: BAM, BBA, BDA, GA, PSO, SSO, WOA
DOI: 10.17188/1685641
title: Materials Data on Tm2IrPt by Materials Project

description: Tm2IrPt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Pt atoms. All Tm–Ir bond lengths are 2.96 Å. All Tm–Pt bond lengths are 2.96 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Pt is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1685643
title: Materials Data on GdNi3 by Materials Project

description: GdNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.85 Å) and twelve longer (3.18 Å) Gd–Ni bond lengths. In the second Gd site, Gd is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.84–3.12 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Gd and six equivalent Ni atoms to form NiGd6Ni6 cuboctahedra that share corners with twelve equivalent NiGd5Ni7 cuboctahedra, edges with six equivalent NiGd6Ni6 cuboctahedra, and faces with eighteen equivalent NiGd5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Ni atoms. There are three shorter (2.45 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to five Gd and seven Ni atoms to form distorted NiGd5Ni7 cuboctahedra that share corners with seventeen NiGd6Ni6 cuboctahedra, edges with eight equivalent NiGd5Ni7 cuboctahedra, and faces with fourteen NiGd6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å.
DOI: 10.17188/1685644
title: Materials Data on NbV2Os by Materials Project

description: NbV2Os crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbV2Os ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent V atoms. Both Nb–V bond lengths are 2.26 Å. V is bonded in a linear geometry to one Nb and one Os atom. The V–Os bond length is 2.21 Å. Os is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1685645
title: Materials Data on MgSb2O 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: 10.17188/1685646
title: Materials Data on Tm2MgSe4 by Materials Project

description: MgTm2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 trigonal pyramids that share corners with three equivalent TmSe6 octahedra and a faceface with one TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–66°. There are a spread of Mg–Se bond distances ranging from 2.46–2.64 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tm–Se bond distances ranging from 2.75–3.27 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form distorted TmSe6 octahedra that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent TmSe6 octahedra, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Tm–Se bond distances ranging from 2.67–2.93 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Tm3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Tm3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tm3+ atoms.
DOI: 10.17188/1685647
title: Materials Data on Cs2LiPrF6 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: 10.17188/1685648
title: Materials Data on AgCO2 by Materials Project

description: AgCO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AgCO2 sheet oriented in the (1, 0, 0) direction. Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.67 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one C3+ atom.
DOI: 10.17188/1685651
title: Materials Data on Mg2Ti by Materials Project

description: Mg2Ti is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve equivalent MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve equivalent MgMg9Ti3 cuboctahedra, faces with seven equivalent TiMg6Ti6 cuboctahedra, and faces with thirteen equivalent MgMg9Ti3 cuboctahedra. There are six shorter (3.02 Å) and three longer (3.18 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.06 Å. Ti is bonded to six equivalent Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve equivalent MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve equivalent MgMg9Ti3 cuboctahedra, faces with six equivalent TiMg6Ti6 cuboctahedra, and faces with fourteen equivalent MgMg9Ti3 cuboctahedra. All Ti–Ti bond lengths are 3.02 Å.
DOI: 10.17188/1685652
title: Materials Data on Y2CdSe4 by Materials Project

description: Y2CdSe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Se2- atoms to form YSe6 octahedra that share corners with six equivalent CdSe4 tetrahedra and edges with six equivalent YSe6 octahedra. All Y–Se bond lengths are 2.88 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–Se bond lengths are 2.70 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Cd2+ atom.
DOI: 10.17188/1685653
title: Materials Data on Sr3Bi3N5 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