cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1349495
title: Materials Data on SnHgO3 by Materials Project

description: HgSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hg2+ is bonded to twelve equivalent O2- atoms to form HgO12 cuboctahedra that share corners with twelve equivalent HgO12 cuboctahedra, faces with six equivalent HgO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Hg–O bond lengths are 2.89 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent HgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent Hg2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1349634
title: Materials Data on SrSiO3 by Materials Project

description: SrSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Sr–O bond lengths are 2.62 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.85 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1349635
title: Materials Data on SrRhO3 by Materials Project

description: SrRhO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent RhO6 octahedra. All Sr–O bond lengths are 2.83 Å. Rh4+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent RhO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Rh4+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1349714
title: Materials Data on HgGeO3 by Materials Project

description: HgGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hg2+ is bonded to twelve equivalent O2- atoms to form HgO12 cuboctahedra that share corners with twelve equivalent HgO12 cuboctahedra, faces with six equivalent HgO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Hg–O bond lengths are 2.70 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent HgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.91 Å. O2- is bonded in a distorted linear geometry to four equivalent Hg2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1349715
title: Materials Data on HfCdO3 by Materials Project

description: CdHfO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.05 Å. Cd2+ is bonded to twelve equivalent O2- atoms to form CdO12 cuboctahedra that share corners with twelve equivalent CdO12 cuboctahedra, faces with six equivalent CdO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. All Cd–O bond lengths are 2.90 Å. O2- is bonded in a distorted linear geometry to two equivalent Hf4+ and four equivalent Cd2+ atoms.
DOI: 10.17188/1349742
title: Materials Data on CaMnO3 by Materials Project

description: CaMnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Ca–O bond lengths are 2.69 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.90 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1349743
title: Materials Data on SrMnO3 by Materials Project

description: SrMnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Sr–O bond lengths are 2.74 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1349744
title: Materials Data on BaVO3 by Materials Project

description: BaVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent VO6 octahedra. All Ba–O bond lengths are 2.82 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent V4+ atoms.
DOI: 10.17188/1349810
title: Materials Data on Lu3AlN by Materials Project

description: Lu3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a linear geometry to four equivalent Al and two equivalent N atoms. All Lu–Al bond lengths are 3.28 Å. Both Lu–N bond lengths are 2.32 Å. Al is bonded to twelve equivalent Lu atoms to form AlLu12 cuboctahedra that share corners with twelve equivalent AlLu12 cuboctahedra, faces with six equivalent AlLu12 cuboctahedra, and faces with eight equivalent NLu6 octahedra. N is bonded to six equivalent Lu atoms to form NLu6 octahedra that share corners with six equivalent NLu6 octahedra and faces with eight equivalent AlLu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1349811
title: Materials Data on Er3AlN by Materials Project

description: Er3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a linear geometry to four equivalent Al and two equivalent N atoms. All Er–Al bond lengths are 3.33 Å. Both Er–N bond lengths are 2.36 Å. Al is bonded to twelve equivalent Er atoms to form AlEr12 cuboctahedra that share corners with twelve equivalent AlEr12 cuboctahedra, faces with six equivalent AlEr12 cuboctahedra, and faces with eight equivalent NEr6 octahedra. N is bonded to six equivalent Er atoms to form NEr6 octahedra that share corners with six equivalent NEr6 octahedra and faces with eight equivalent AlEr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1349812
title: Materials Data on HfBRh3 by Materials Project

description: HfRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to twelve equivalent Rh atoms to form HfRh12 cuboctahedra that share corners with twelve equivalent HfRh12 cuboctahedra, faces with six equivalent HfRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Hf–Rh bond lengths are 2.92 Å. Rh is bonded to four equivalent Hf and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhHf4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.07 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent HfRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1349813
title: Materials Data on IrC by Materials Project

description: IrC is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir4+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All Ir–C bond lengths are 2.36 Å. C4- is bonded in a body-centered cubic geometry to eight equivalent Ir4+ atoms.
DOI: 10.17188/1349814
title: Materials Data on GaPt3C by Materials Project

description: CPt3Ga is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one gallium molecule and one CPt3 framework. In the CPt3 framework, Pt+0.33+ is bonded in a linear geometry to two equivalent C4- atoms. Both Pt–C bond lengths are 2.11 Å. C4- is bonded to six equivalent Pt+0.33+ atoms to form corner-sharing CPt6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1349816
title: Materials Data on CsBeF3 by Materials Project

description: CsBeF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent BeF6 octahedra. All Cs–F bond lengths are 2.85 Å. Be2+ is bonded to six equivalent F1- atoms to form BeF6 octahedra that share corners with six equivalent BeF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–F bond lengths are 2.02 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Be2+ atoms.
DOI: 10.17188/1349817
title: Materials Data on KMgH3 by Materials Project

description: KMgH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one magnesium molecule and one KH3 framework. In the KH3 framework, K1+ is bonded to six equivalent H1- atoms to form corner-sharing KH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–H bond lengths are 2.22 Å. H1- is bonded in a linear geometry to two equivalent K1+ atoms.
DOI: 10.17188/1349818
title: Materials Data on CuNi3N by Materials Project

description: CuNNi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Ni–Cu bond lengths are 2.64 Å. Both Ni–N bond lengths are 1.86 Å. Cu is bonded to twelve equivalent Ni atoms to form CuNi12 cuboctahedra that share corners with twelve equivalent CuNi12 cuboctahedra, faces with six equivalent CuNi12 cuboctahedra, and faces with eight equivalent NNi6 octahedra. N is bonded to six equivalent Ni atoms to form NNi6 octahedra that share corners with six equivalent NNi6 octahedra and faces with eight equivalent CuNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1349819
title: Materials Data on CdNi3N by Materials Project

description: CdNNi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a linear geometry to four equivalent Cd and two equivalent N atoms. All Ni–Cd bond lengths are 2.72 Å. Both Ni–N bond lengths are 1.92 Å. Cd is bonded to twelve equivalent Ni atoms to form CdNi12 cuboctahedra that share corners with twelve equivalent CdNi12 cuboctahedra, faces with six equivalent CdNi12 cuboctahedra, and faces with eight equivalent NNi6 octahedra. N is bonded to six equivalent Ni atoms to form NNi6 octahedra that share corners with six equivalent NNi6 octahedra and faces with eight equivalent CdNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1349820
title: Materials Data on GePbO3 by Materials Project

description: PbGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Pb–O bond lengths are 2.75 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Pb2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1349821
title: Materials Data on VH by Materials Project

description: HV1 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded to six equivalent H atoms to form a mixture of face, edge, and corner-sharing VH6 octahedra. The corner-sharing octahedral tilt angles are 46°. All V–H bond lengths are 2.00 Å. H is bonded to six equivalent V atoms to form a mixture of distorted edge and corner-sharing HV6 pentagonal pyramids.
DOI: 10.17188/1349822
title: Materials Data on LaPt3C by Materials Project

description: LaCPt3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lanthanum molecule and one CPt3 framework. In the CPt3 framework, Pt+0.33+ is bonded in a linear geometry to two equivalent C4- atoms. Both Pt–C bond lengths are 2.20 Å. C4- is bonded to six equivalent Pt+0.33+ atoms to form corner-sharing CPt6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1349823
title: Materials Data on ZnCdSe2 by Materials Project

description: CdZnSe2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All Cd–Se bond lengths are 2.67 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight equivalent CdSe4 tetrahedra. All Zn–Se bond lengths are 2.51 Å. Se2- is bonded to two equivalent Cd2+ and two equivalent Zn2+ atoms to form corner-sharing SeZn2Cd2 tetrahedra.
DOI: 10.17188/1349824
title: Materials Data on In2Au3 by Materials Project

description: Au3In2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 8-coordinate geometry to three equivalent Au1- and five equivalent In+1.50+ atoms. All Au–Au bond lengths are 2.92 Å. There are a spread of Au–In bond distances ranging from 2.82–2.94 Å. In the second Au1- site, Au1- is bonded to six equivalent Au1- and six equivalent In+1.50+ atoms to form face-sharing AuIn6Au6 cuboctahedra. All Au–In bond lengths are 3.31 Å. In+1.50+ is bonded in a 5-coordinate geometry to eight Au1- atoms.
DOI: 10.17188/1349825
title: Materials Data on Cr3Fe by Materials Project

description: Cr3Fe is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to eight equivalent Cr and four equivalent Fe atoms to form CrCr8Fe4 cuboctahedra that share corners with four equivalent CrCr8Fe4 cuboctahedra, corners with eight equivalent FeCr12 cuboctahedra, edges with twenty-four CrCr8Fe4 cuboctahedra, faces with six equivalent FeCr12 cuboctahedra, and faces with twelve CrCr8Fe4 cuboctahedra. All Cr–Cr bond lengths are 2.55 Å. All Cr–Fe bond lengths are 2.48 Å. In the second Cr site, Cr is bonded to eight Cr and four equivalent Fe atoms to form CrCr8Fe4 cuboctahedra that share corners with twelve equivalent CrCr8Fe4 cuboctahedra, edges with eight equivalent FeCr12 cuboctahedra, edges with sixteen CrCr8Fe4 cuboctahedra, faces with four equivalent FeCr12 cuboctahedra, and faces with fourteen CrCr8Fe4 cuboctahedra. All Cr–Cr bond lengths are 2.48 Å. All Cr–Fe bond lengths are 2.55 Å. Fe is bonded to twelve Cr atoms to form FeCr12 cuboctahedra that share corners with four equivalent FeCr12 cuboctahedra, corners with eight equivalent CrCr8Fe4 cuboctahedra, edges with eight equivalent FeCr12 cuboctahedra, edges with sixteen equivalent CrCr8Fe4 cuboctahedra, faces with four equivalent FeCr12 cuboctahedra, and faces with fourteen CrCr8Fe4 cuboctahedra.
DOI: 10.17188/1349826
title: Materials Data on In2Se3 by Materials Project

description: In2Se3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one In2Se3 sheet oriented in the (0, 0, 1) direction. In3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.68 Å) and three longer (2.99 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent In3+ atoms to form edge-sharing SeIn6 octahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms.
DOI: 10.17188/1349827
title: Materials Data on Mn2CoAs by Materials Project

description: Mn2CoAs crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and four equivalent As atoms to form distorted edge-sharing MnMn4As4 tetrahedra. All Mn–Mn bond lengths are 2.49 Å. All Mn–As bond lengths are 2.49 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, four equivalent Co, and six equivalent As atoms. All Mn–Co bond lengths are 2.49 Å. All Mn–As bond lengths are 2.87 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent As atoms. All Co–As bond lengths are 2.49 Å. As is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Co atoms.
DOI: 10.17188/1349828
title: Materials Data on VPt by Materials Project

description: PtV is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. V2+ is bonded in a 8-coordinate geometry to eight equivalent Pt2- atoms. There are a spread of V–Pt bond distances ranging from 2.68–2.81 Å. Pt2- is bonded to eight equivalent V2+ and four equivalent Pt2- atoms to form a mixture of distorted corner, edge, and face-sharing PtV8Pt4 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.81 Å) Pt–Pt bond lengths.
DOI: 10.17188/1349829
title: Materials Data on Eu(ZnAs)2 by Materials Project

description: Eu(ZnAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent As3- atoms to form EuAs6 octahedra that share corners with twelve equivalent ZnAs4 tetrahedra, edges with six equivalent EuAs6 octahedra, and edges with six equivalent ZnAs4 tetrahedra. All Eu–As bond lengths are 3.09 Å. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent EuAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent EuAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are three shorter (2.56 Å) and one longer (2.62 Å) Zn–As bond lengths. As3- is bonded to three equivalent Eu2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing AsEu3Zn4 pentagonal bipyramids.
DOI: 10.17188/1349830
title: Materials Data on Eu2O3 by Materials Project

description: Eu2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.28–2.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Eu3+ atoms to form OEu6 octahedra that share corners with twelve equivalent OEu4 tetrahedra, edges with six equivalent OEu6 octahedra, and edges with six equivalent OEu4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Eu3+ atoms to form OEu4 tetrahedra that share corners with six equivalent OEu6 octahedra, corners with six equivalent OEu4 tetrahedra, edges with three equivalent OEu6 octahedra, and edges with three equivalent OEu4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°.
DOI: 10.17188/1349831
title: Materials Data on Ca(BeP)2 by Materials Project

description: Ca(BeP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent P3- atoms to form CaP6 octahedra that share corners with twelve equivalent BeP4 tetrahedra, edges with six equivalent CaP6 octahedra, and edges with six equivalent BeP4 tetrahedra. All Ca–P bond lengths are 2.87 Å. Be2+ is bonded to four equivalent P3- atoms to form BeP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent BeP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent BeP4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–49°. All Be–P bond lengths are 2.24 Å. P3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Be2+ atoms.
DOI: 10.17188/1349832
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.35 Å) and two longer (2.54 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.
DOI: 10.17188/1349833
title: Materials Data on ZrIr by Materials Project

description: ZrIr is Tetraauricupride structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. There are a spread of Zr–Ir bond distances ranging from 2.86–2.89 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.