cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316559
title: Materials Data on Be3Ni by Materials Project

description: Be3Ni is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Be is bonded to eight equivalent Be and four equivalent Ni atoms to form distorted BeBe8Ni4 cuboctahedra that share corners with four equivalent NiBe12 cuboctahedra, corners with fourteen equivalent BeBe8Ni4 cuboctahedra, edges with six equivalent NiBe12 cuboctahedra, edges with twelve equivalent BeBe8Ni4 cuboctahedra, faces with four equivalent NiBe12 cuboctahedra, and faces with sixteen equivalent BeBe8Ni4 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.27–2.31 Å. There are two shorter (2.28 Å) and two longer (2.30 Å) Be–Ni bond lengths. Ni is bonded to twelve equivalent Be atoms to form NiBe12 cuboctahedra that share corners with six equivalent NiBe12 cuboctahedra, corners with twelve equivalent BeBe8Ni4 cuboctahedra, edges with eighteen equivalent BeBe8Ni4 cuboctahedra, faces with eight equivalent NiBe12 cuboctahedra, and faces with twelve equivalent BeBe8Ni4 cuboctahedra.
DOI: 10.17188/1316560
title: Materials Data on Rb2Sr2(CO3)3 by Materials Project

description: Rb2Sr2(CO3)3 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.90 Å) and three longer (2.92 Å) Rb–O bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.89 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.32 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Sr2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Sr2+, and one C4+ atom.
DOI: 10.17188/1316561
title: Materials Data on PmErIn2 by Materials Project

description: ErPmIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Er–In bond lengths are 3.30 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pm–In bond lengths are 3.30 Å. In is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Pm atoms.
DOI: 10.17188/1316562
title: Materials Data on Dy3Sb4Au3 by Materials Project

description: Dy3Au3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Dy3+ is bonded in a 12-coordinate geometry to four equivalent Au1- and eight equivalent Sb+1.50- atoms. All Dy–Au bond lengths are 3.04 Å. There are four shorter (3.37 Å) and four longer (3.51 Å) Dy–Sb bond lengths. Au1- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Sb+1.50- atoms. All Au–Sb bond lengths are 2.81 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent Dy3+ and three equivalent Au1- atoms.
DOI: 10.17188/1316563
title: Materials Data on CuAg3 by Materials Project

description: Ag3Cu is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag is bonded to eight equivalent Ag and four equivalent Cu atoms to form AgCu4Ag8 cuboctahedra that share corners with four equivalent CuAg12 cuboctahedra, corners with fourteen equivalent AgCu4Ag8 cuboctahedra, edges with six equivalent CuAg12 cuboctahedra, edges with twelve equivalent AgCu4Ag8 cuboctahedra, faces with four equivalent CuAg12 cuboctahedra, and faces with sixteen equivalent AgCu4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.83–2.92 Å. There are two shorter (2.84 Å) and two longer (2.87 Å) Ag–Cu bond lengths. Cu is bonded to twelve equivalent Ag atoms to form CuAg12 cuboctahedra that share corners with six equivalent CuAg12 cuboctahedra, corners with twelve equivalent AgCu4Ag8 cuboctahedra, edges with eighteen equivalent AgCu4Ag8 cuboctahedra, faces with eight equivalent CuAg12 cuboctahedra, and faces with twelve equivalent AgCu4Ag8 cuboctahedra.
DOI: 10.17188/1316564
title: Materials Data on Al2CoOs by Materials Project

description: OsCoAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Os is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Os–Al bond lengths are 2.56 Å. Co is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Co–Al bond lengths are 2.56 Å. Al is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Co atoms.
DOI: 10.17188/1316565
title: Materials Data on AsAu3 by Materials Project

description: Au3As is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au1+ is bonded to eight equivalent Au1+ and four equivalent As3- atoms to form distorted AuAs4Au8 cuboctahedra that share corners with four equivalent AsAu12 cuboctahedra, corners with fourteen equivalent AuAs4Au8 cuboctahedra, edges with six equivalent AsAu12 cuboctahedra, edges with twelve equivalent AuAs4Au8 cuboctahedra, faces with four equivalent AsAu12 cuboctahedra, and faces with sixteen equivalent AuAs4Au8 cuboctahedra. There are four shorter (2.96 Å) and four longer (2.98 Å) Au–Au bond lengths. There are two shorter (2.96 Å) and two longer (2.98 Å) Au–As bond lengths. As3- is bonded to twelve equivalent Au1+ atoms to form AsAu12 cuboctahedra that share corners with six equivalent AsAu12 cuboctahedra, corners with twelve equivalent AuAs4Au8 cuboctahedra, edges with eighteen equivalent AuAs4Au8 cuboctahedra, faces with eight equivalent AsAu12 cuboctahedra, and faces with twelve equivalent AuAs4Au8 cuboctahedra.
DOI: 10.17188/1316566
title: Materials Data on CeErMg2 by Materials Project

description: Mg2ErCe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Ce atoms. All Mg–Er bond lengths are 3.28 Å. All Mg–Ce bond lengths are 3.28 Å. Er is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Ce is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1316567
title: Materials Data on CsKO3 by Materials Project

description: CsKO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to six equivalent O atoms to form CsO6 octahedra that share corners with six equivalent CsO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–O bond lengths are 2.25 Å. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent CsO6 octahedra. All K–O bond lengths are 3.18 Å. O is bonded in a distorted linear geometry to two equivalent Cs and four equivalent K atoms.
DOI: 10.17188/1316568
title: Materials Data on DyO3 by Materials Project

description: DyO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded to twelve equivalent O atoms to form a mixture of distorted face and corner-sharing DyO12 cuboctahedra. There are six shorter (2.33 Å) and six longer (2.63 Å) Dy–O bond lengths. O is bonded in a distorted see-saw-like geometry to four equivalent Dy atoms.
DOI: 10.17188/1316569
title: Materials Data on BaAl2B2O7 by Materials Project

description: BaAl2B2O7 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.78 Å. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.79 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1316570
title: Materials Data on KTlO3 by Materials Project

description: KTlO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TlO6 octahedra. All K–O bond lengths are 3.12 Å. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.20 Å) and two longer (2.21 Å) Tl–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Tl atoms. In the second O site, O is bonded to four equivalent K and two equivalent Tl atoms to form a mixture of distorted edge and corner-sharing OK4Tl2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316571
title: Materials Data on RbCaAs by Materials Project

description: RbCaAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to five equivalent As3- atoms. There are one shorter (3.54 Å) and four longer (3.96 Å) Rb–As bond lengths. Ca2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing CaAs4 tetrahedra. All Ca–As bond lengths are 2.98 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Rb1+ and four equivalent Ca2+ atoms.
DOI: 10.17188/1316572
title: Materials Data on CsCa3 by Materials Project

description: CsCa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Ca atoms to form CsCa12 cuboctahedra that share corners with four equivalent CsCa12 cuboctahedra, corners with eight equivalent CaCs4Ca8 cuboctahedra, edges with eight equivalent CsCa12 cuboctahedra, faces with four equivalent CsCa12 cuboctahedra, and faces with six equivalent CaCs4Ca8 cuboctahedra. There are eight shorter (4.13 Å) and four longer (4.27 Å) Cs–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Cs and four equivalent Ca atoms. All Ca–Ca bond lengths are 4.13 Å. In the second Ca site, Ca is bonded to four equivalent Cs and eight equivalent Ca atoms to form CaCs4Ca8 cuboctahedra that share corners with four equivalent CaCs4Ca8 cuboctahedra, corners with eight equivalent CsCa12 cuboctahedra, edges with eight equivalent CaCs4Ca8 cuboctahedra, faces with four equivalent CaCs4Ca8 cuboctahedra, and faces with six equivalent CsCa12 cuboctahedra.
DOI: 10.17188/1316573
title: Materials Data on Dy2ZnIr by Materials Project

description: Dy2IrZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Zn atoms. All Dy–Ir bond lengths are 3.02 Å. All Dy–Zn bond lengths are 3.02 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1316574
title: Materials Data on PmDyRh2 by Materials Project

description: DyPmRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Dy–Rh bond lengths are 3.02 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Pm–Rh bond lengths are 3.02 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Pm atoms.
DOI: 10.17188/1316575
title: Materials Data on CsGaH4 by Materials Project

description: CsGaH4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent H1- atoms. There are four shorter (3.24 Å) and eight longer (3.28 Å) Cs–H bond lengths. Ga3+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Ga–H bond lengths are 1.60 Å. H1- is bonded in a single-bond geometry to three equivalent Cs1+ and one Ga3+ atom.
DOI: 10.17188/1316576
title: Materials Data on BeZnO3 by Materials Project

description: BeZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent ZnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.75 Å. Zn is bonded to twelve equivalent O atoms to form ZnO12 cuboctahedra that share corners with twelve equivalent ZnO12 cuboctahedra, faces with six equivalent ZnO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Zn–O bond lengths are 2.48 Å. O is bonded in a linear geometry to two equivalent Be and four equivalent Zn atoms.
DOI: 10.17188/1316577
title: Materials Data on BOsO3 by Materials Project

description: OsBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Os3+ is bonded to twelve equivalent O2- atoms to form OsO12 cuboctahedra that share corners with twelve equivalent OsO12 cuboctahedra, faces with six equivalent OsO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Os–O bond lengths are 2.41 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent OsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.70 Å. O2- is bonded in a distorted linear geometry to four equivalent Os3+ and two equivalent B3+ atoms.
DOI: 10.17188/1316578
title: Materials Data on BPbO3 by Materials Project

description: PbBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.78 Å. Pb is bonded to twelve equivalent O atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Pb–O bond lengths are 2.52 Å. O is bonded in a distorted linear geometry to two equivalent B and four equivalent Pb atoms.
DOI: 10.17188/1316579
title: Materials Data on CsDyS2 by Materials Project

description: CsDyS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.49 Å. Dy3+ is bonded to six equivalent S2- atoms to form edge-sharing DyS6 octahedra. All Dy–S bond lengths are 2.79 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Dy3+ atoms to form a mixture of distorted corner, edge, and face-sharing SCs3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.
DOI: 10.17188/1316580
title: Materials Data on Nb4Co4Si7 by Materials Project

description: Nb4Co4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to seven Si+1.71- atoms to form NbSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, an edgeedge with one NbSi7 pentagonal bipyramid, faces with four equivalent CoSi6 octahedra, and faces with six NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Nb–Si bond distances ranging from 2.64–2.84 Å. In the second Nb2+ site, Nb2+ is bonded to seven Si+1.71- atoms to form NbSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent NbSi7 pentagonal bipyramids, faces with four equivalent CoSi6 octahedra, and faces with six NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Nb–Si bond distances ranging from 2.66–2.84 Å. Co1+ is bonded to six Si+1.71- atoms to form distorted CoSi6 octahedra that share corners with six equivalent CoSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent CoSi6 octahedra, faces with two equivalent CoSi6 octahedra, and faces with four NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Co–Si bond distances ranging from 2.32–2.36 Å. There are four inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Nb2+ and four equivalent Co1+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a 6-coordinate geometry to one Nb2+, four equivalent Co1+, and one Si+1.71- atom. The Si–Si bond length is 2.38 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to eight Nb2+ and two equivalent Si+1.71- atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Si–Si bond lengths. In the fourth Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to four Nb2+ and four equivalent Co1+ atoms.
DOI: 10.17188/1316581
title: Materials Data on Au3S by Materials Project

description: Au3S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au+0.67+ is bonded in a see-saw-like geometry to four equivalent S2- atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Au–S bond lengths. S2- is bonded to twelve equivalent Au+0.67+ atoms to form a mixture of corner and face-sharing SAu12 cuboctahedra.
DOI: 10.17188/1316582
title: Materials Data on RbCaSb by Materials Project

description: RbCaSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five equivalent Sb3- atoms. There are one shorter (3.76 Å) and four longer (4.09 Å) Rb–Sb bond lengths. Ca2+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing CaSb4 tetrahedra. All Ca–Sb bond lengths are 3.18 Å. Sb3- is bonded in a 9-coordinate geometry to five equivalent Rb1+ and four equivalent Ca2+ atoms.
DOI: 10.17188/1316583
title: Materials Data on TiPHO5 by Materials Project

description: Ti(OH)PO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Ti–O bond distances ranging from 1.81–2.39 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Ti–O bond distances ranging from 1.81–2.39 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Ti4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1316584
title: Materials Data on Ca3SnH2 by Materials Project

description: Ca3SnH2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to two equivalent Sn and four equivalent H atoms. Both Ca–Sn bond lengths are 3.47 Å. All Ca–H bond lengths are 2.26 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to three equivalent Sn and two equivalent H atoms. There are two shorter (3.32 Å) and one longer (3.46 Å) Ca–Sn bond lengths. Both Ca–H bond lengths are 2.24 Å. Sn is bonded in a 8-coordinate geometry to eight Ca atoms. H is bonded to four Ca atoms to form a mixture of edge and corner-sharing HCa4 tetrahedra.
DOI: 10.17188/1316585
title: Materials Data on Au3Br by Materials Project

description: Au3Br crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au+0.33+ sites. In the first Au+0.33+ site, Au+0.33+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Au–Br bond lengths are 3.07 Å. In the second Au+0.33+ site, Au+0.33+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Au–Br bond lengths are 2.97 Å. Br1- is bonded to twelve Au+0.33+ atoms to form a mixture of corner, edge, and face-sharing BrAu12 cuboctahedra.
DOI: 10.17188/1316586
title: Materials Data on Dy2ZnHg by Materials Project

description: Dy2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Dy–Hg bond lengths are 3.17 Å. All Dy–Zn bond lengths are 3.17 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.