cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207977
title: Materials Data on NaCaNb2O6F by Materials Project

description: NaCaNb2O6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with four equivalent CaO6F2 hexagonal bipyramids, and edges with six NbO6 octahedra. There are two shorter (2.71 Å) and four longer (2.72 Å) Na–O bond lengths. Both Na–F bond lengths are 2.32 Å. Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with two equivalent CaO6F2 hexagonal bipyramids, edges with four equivalent NaO6F2 hexagonal bipyramids, and edges with six NbO6 octahedra. There are four shorter (2.64 Å) and two longer (2.66 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.26 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–42°. There are two shorter (2.00 Å) and four longer (2.01 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 six NbO6 octahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with four equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–45°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. F1- is bonded to two equivalent Na1+ and two equivalent Ca2+ atoms to form corner-sharing FNa2Ca2 tetrahedra.
DOI: 10.17188/1207978
title: Materials Data on LiCrS2 by Materials Project

description: LiCrS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–S bond lengths are 2.62 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.42 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Cr3+ atoms.
DOI: 10.17188/1207979
title: Materials Data on K2MnH4(Cl2O)2 by Materials Project

description: K2MnH4(OCl2)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. There are four shorter (3.32 Å) and four longer (3.39 Å) K–Cl bond lengths. Mn2+ is bonded in an octahedral geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Mn–O bond lengths are 2.21 Å. All Mn–Cl bond lengths are 2.55 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent H1+ atoms. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Mn2+ atom.
DOI: 10.17188/1207980
title: Materials Data on BaVS3 by Materials Project

description: BaVS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent VS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (3.37 Å) and six longer (3.49 Å) Ba–S bond lengths. V4+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent VS6 octahedra. All V–S bond lengths are 2.38 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms.
DOI: 10.17188/1207981
title: Materials Data on Nd(CoSi)2 by Materials Project

description: NdCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.09 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.29 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.66 Å.
DOI: 10.17188/1207982
title: Materials Data on Nd(AgGe)2 by Materials Project

description: NdAg2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight equivalent Ag and eight equivalent Ge atoms. All Nd–Ag bond lengths are 3.53 Å. All Nd–Ge bond lengths are 3.29 Å. Ag is bonded to four equivalent Nd, four equivalent Ag, and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing AgNd4Ag4Ge4 cuboctahedra. All Ag–Ag bond lengths are 3.05 Å. All Ag–Ge bond lengths are 2.67 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Ag, and one Ge atom. The Ge–Ge bond length is 2.46 Å.
DOI: 10.17188/1207984
title: Materials Data on GePd2 by Materials Project

description: Pd2Ge crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.66 Å) and four longer (2.73 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing PdGe4 tetrahedra. There are two shorter (2.51 Å) and two longer (2.53 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Pd atoms.
DOI: 10.17188/1207985
title: Materials Data on Sc3TlC by Materials Project

description: Sc3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a linear geometry to four equivalent Tl and two equivalent C atoms. All Sc–Tl bond lengths are 3.22 Å. Both Sc–C bond lengths are 2.28 Å. Tl is bonded to twelve equivalent Sc atoms to form TlSc12 cuboctahedra that share corners with twelve equivalent TlSc12 cuboctahedra, faces with six equivalent TlSc12 cuboctahedra, and faces with eight equivalent CSc6 octahedra. C is bonded to six equivalent Sc atoms to form CSc6 octahedra that share corners with six equivalent CSc6 octahedra and faces with eight equivalent TlSc12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207986
title: Materials Data on Ba2Ce3Si3O12F by Materials Project

description: Ba2Ce3Si3O12F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.03 Å. Ce3+ is bonded to six O2- and one F1- atom to form CeO6F pentagonal bipyramids that share corners with six equivalent CeO6F pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.33–2.56 Å. The Ce–F bond length is 2.51 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CeO6F pentagonal bipyramids and an edgeedge with one CeO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one Si4+ atom. In the third O2- site, O2- is bonded to two Ba2+, one Ce3+, and one Si4+ atom to form distorted edge-sharing OBa2CeSi tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Ce3+, and one Si4+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ce3+ atoms.
DOI: 10.17188/1207987
title: Materials Data on KMnSb by Materials Project

description: KMnSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent Sb3- atoms. There are four shorter (3.56 Å) and one longer (3.88 Å) K–Sb bond lengths. Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.80 Å. Sb3- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1207988
title: Materials Data on BaZnO2 by Materials Project

description: BaZnO2 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.33 Å. Zn2+ is bonded to four equivalent O2- atoms to form corner-sharing ZnO4 tetrahedra. There are two shorter (1.95 Å) and two longer (2.06 Å) Zn–O bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1207989
title: Materials Data on MnFeAs by Materials Project

description: MnFeAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mn is bonded in a 11-coordinate geometry to six equivalent Fe and five As atoms. There are two shorter (2.74 Å) and four longer (2.81 Å) Mn–Fe bond lengths. There are one shorter (2.54 Å) and four longer (2.57 Å) Mn–As bond lengths. Fe is bonded in a 4-coordinate geometry to six equivalent Mn and four As atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Fe–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three equivalent Mn and six equivalent Fe atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Fe atoms.
DOI: 10.17188/1207990
title: Materials Data on CoH22N7(ClO2)4 by Materials Project

description: Co(NH3)6NH4(O4Cl)2Cl2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one azane;cobalt molecule; two hydrochloric acid molecules; and one NH4(O4Cl)2 ribbon oriented in the (1, 0, 0) direction. In the NH4(O4Cl)2 ribbon, N+0.71- is bonded in a square co-planar geometry to four H1+ atoms. There is two shorter (1.06 Å) and two longer (1.08 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.71- and one O2- atom. The H–O bond length is 1.67 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- and one O2- atom. The H–O bond length is 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.
DOI: 10.17188/1207991
title: Materials Data on RbCeTe2 by Materials Project

description: RbCeTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Te2- atoms to form distorted RbTe6 octahedra that share corners with six equivalent CeTe6 octahedra, edges with six equivalent RbTe6 octahedra, and edges with six equivalent CeTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Rb–Te bond lengths are 3.71 Å. Ce3+ is bonded to six equivalent Te2- atoms to form CeTe6 octahedra that share corners with six equivalent RbTe6 octahedra, edges with six equivalent RbTe6 octahedra, and edges with six equivalent CeTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ce–Te bond lengths are 3.23 Å. Te2- is bonded to three equivalent Rb1+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing TeRb3Ce3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207993
title: Materials Data on U3(CuGe)4 by Materials Project

description: U3Cu4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (3.03 Å) and two longer (3.09 Å) U–Cu bond lengths. There are four shorter (3.05 Å) and two longer (3.10 Å) U–Ge bond lengths. In the second U site, U is bonded to six Ge atoms to form edge-sharing UGe6 octahedra. There are four shorter (2.93 Å) and two longer (2.97 Å) U–Ge bond lengths. Cu is bonded in a 4-coordinate geometry to three equivalent U, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.48 Å. There are a spread of Cu–Ge bond distances ranging from 2.46–2.58 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three U and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six U, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1207994
title: Materials Data on CaIrO3 by Materials Project

description: CaIrO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. Ir4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.00 Å) and four longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ir4+ atoms to form distorted corner-sharing OCa2Ir2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ir4+ atoms.
DOI: 10.17188/1207995
title: Materials Data on SrAl3P2(HO2)7 by Materials Project

description: SrAl3P2(HO2)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six PO4 tetrahedra and faces with six equivalent AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two PO4 tetrahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Al–O bond distances ranging from 1.89–1.94 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 three equivalent SrO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SrO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are three 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one P5+ atom.
DOI: 10.17188/1207996
title: Materials Data on Li2TbF6 by Materials Project

description: Li2TbF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.99–2.46 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–1.92 Å. Tb4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tb–F bond distances ranging from 2.25–2.46 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent Tb4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Tb4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Tb4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Tb4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one Tb4+ atom.
DOI: 10.17188/1207997
title: Materials Data on NaZnSb by Materials Project

description: NaZnSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent Sb3- atoms to form distorted NaSb5 trigonal bipyramids that share corners with twelve equivalent ZnSb4 tetrahedra, corners with four equivalent NaSb5 trigonal bipyramids, edges with four equivalent ZnSb4 tetrahedra, and edges with eight equivalent NaSb5 trigonal bipyramids. There are one shorter (3.26 Å) and four longer (3.29 Å) Na–Sb bond lengths. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with four equivalent ZnSb4 tetrahedra, corners with twelve equivalent NaSb5 trigonal bipyramids, edges with four equivalent ZnSb4 tetrahedra, and edges with four equivalent NaSb5 trigonal bipyramids. All Zn–Sb bond lengths are 2.80 Å. Sb3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1207998
title: Materials Data on YCoC2 by Materials Project

description: YCoC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.65 Å) and four longer (2.66 Å) Y–C bond lengths. Co2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.93 Å) and two longer (1.99 Å) Co–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Y3+, two equivalent Co2+, and one C+2.50- atom. The C–C bond length is 1.38 Å.
DOI: 10.17188/1207999
title: Materials Data on Hg(CO2)2 by Materials Project

description: Hg(CO2)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two mercuric formate molecules. Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.13 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one C3+ atom.
DOI: 10.17188/1208000
title: Materials Data on GdB2 by Materials Project

description: GdB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing GdB12 cuboctahedra. All Gd–B bond lengths are 2.74 Å. B is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent B atoms. All B–B bond lengths are 1.91 Å.
DOI: 10.17188/1208001
title: Materials Data on Tb(SiPd)2 by Materials Project

description: TbPd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb4+ is bonded to eight equivalent Si4- atoms to form TbSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent TbSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent TbSi8 hexagonal bipyramids. All Tb–Si bond lengths are 3.17 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent TbSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent TbSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.47 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tb4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.33 Å.