cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1195262
title: Materials Data on Tl3Ir(NO2)6 by Materials Project

description: IrTl(Tl(NO2)3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iridium molecules, four thallium molecules, and one Tl(NO2)3 framework. In the Tl(NO2)3 framework, Tl+1.67+ is bonded in a distorted q4 geometry to twelve equivalent O2- atoms. All Tl–O bond lengths are 2.77 Å. N+2.33+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All N–O bond lengths are 2.24 Å. O2- is bonded in a 5-coordinate geometry to two equivalent Tl+1.67+, two equivalent N+2.33+, and one O2- atom. The O–O bond length is 1.31 Å.
DOI: 10.17188/1195263
title: Materials Data on Cr2AgTe4 by Materials Project

description: AgCr2Te4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr+3.50+ is bonded to six equivalent Te2- atoms to form CrTe6 octahedra that share corners with six equivalent AgTe4 tetrahedra and edges with six equivalent CrTe6 octahedra. All Cr–Te bond lengths are 2.74 Å. Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with twelve equivalent CrTe6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ag–Te bond lengths are 2.75 Å. Te2- is bonded to three equivalent Cr+3.50+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing TeCr3Ag trigonal pyramids.
DOI: 10.17188/1195264
title: Materials Data on PtO2 by Materials Project

description: PtO2 is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Pt4+ is bonded to four equivalent O2- atoms to form corner-sharing PtO4 tetrahedra. All Pt–O bond lengths are 1.94 Å. O2- is bonded in a linear geometry to two equivalent Pt4+ atoms.
DOI: 10.17188/1195265
title: Materials Data on LiHg by Materials Project

description: LiHg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Li–Hg bond lengths are 2.90 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1195267
title: Materials Data on UFeSi by Materials Project

description: UFeSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent U, four equivalent Fe, and five equivalent Si atoms. Both U–U bond lengths are 2.86 Å. There are a spread of U–Fe bond distances ranging from 2.73–2.99 Å. There are a spread of U–Si bond distances ranging from 2.88–2.92 Å. Fe is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Si atoms. There are a spread of Fe–Si bond distances ranging from 2.35–2.45 Å. Si is bonded in a 9-coordinate geometry to five equivalent U and four equivalent Fe atoms.
DOI: 10.17188/1195268
title: Materials Data on DyGe by Materials Project

description: DyGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to seven equivalent Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.97–3.23 Å. Ge is bonded in a 5-coordinate geometry to seven equivalent Dy and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å.
DOI: 10.17188/1195269
title: Materials Data on Te2Au by Materials Project

description: AuTe2 is Krennerite structured and crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one AuTe2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form a mixture of distorted corner and edge-sharing AuTe6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Au–Te bond distances ranging from 2.73–3.49 Å. In the second Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.09 Å. In the third Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.08 Å. There are five inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the second Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a distorted single-bond geometry to one Au3+ atom. In the fourth Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to five Au3+ atoms. In the fifth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Au3+ atoms.
DOI: 10.17188/1195270
title: Materials Data on GdSi2 by Materials Project

description: GdSi2 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 Si atoms to form a mixture of edge and face-sharing GdSi12 cuboctahedra. All Gd–Si bond lengths are 3.10 Å. Si is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Si atoms. All Si–Si bond lengths are 2.36 Å.
DOI: 10.17188/1195271
title: Materials Data on NpAsSe by Materials Project

description: NpAsSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np5+ is bonded in a 9-coordinate geometry to four equivalent As3- and five equivalent Se2- atoms. All Np–As bond lengths are 3.06 Å. There are four shorter (2.91 Å) and one longer (3.02 Å) Np–Se bond lengths. As3- is bonded in a 8-coordinate geometry to four equivalent Np5+ and four equivalent As3- atoms. All As–As bond lengths are 2.81 Å. Se2- is bonded to five equivalent Np5+ atoms to form a mixture of distorted edge and corner-sharing SeNp5 trigonal bipyramids.
DOI: 10.17188/1195272
title: Materials Data on Eu(MnAs)2 by Materials Project

description: EuMn2As2 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 MnAs4 tetrahedra, edges with six equivalent EuAs6 octahedra, and edges with six equivalent MnAs4 tetrahedra. All Eu–As bond lengths are 3.04 Å. Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with six equivalent EuAs6 octahedra, corners with six equivalent MnAs4 tetrahedra, edges with three equivalent EuAs6 octahedra, and edges with three equivalent MnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are one shorter (2.42 Å) and three longer (2.45 Å) Mn–As bond lengths. As3- is bonded in a 7-coordinate geometry to three equivalent Eu2+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1195273
title: Materials Data on BaTbO3 by Materials Project

description: BaTbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.24 Å. Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. All Tb–O bond lengths are 2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Tb4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Tb4+ atoms.
DOI: 10.17188/1195274
title: Materials Data on HoTl3 by Materials Project

description: HoTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Tl atoms to form HoTl12 cuboctahedra that share corners with twelve equivalent HoTl12 cuboctahedra, edges with twenty-four equivalent TlHo4Tl8 cuboctahedra, faces with six equivalent HoTl12 cuboctahedra, and faces with twelve equivalent TlHo4Tl8 cuboctahedra. All Ho–Tl bond lengths are 3.37 Å. Tl is bonded to four equivalent Ho and eight equivalent Tl atoms to form TlHo4Tl8 cuboctahedra that share corners with twelve equivalent TlHo4Tl8 cuboctahedra, edges with eight equivalent HoTl12 cuboctahedra, edges with sixteen equivalent TlHo4Tl8 cuboctahedra, faces with four equivalent HoTl12 cuboctahedra, and faces with fourteen equivalent TlHo4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.37 Å.
DOI: 10.17188/1195275
title: Materials Data on Pu3Al by Materials Project

description: Pu3Al is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight equivalent Pu and four equivalent Al atoms to form PuPu8Al4 cuboctahedra that share corners with twelve equivalent PuPu8Al4 cuboctahedra, edges with eight equivalent AlPu12 cuboctahedra, edges with sixteen equivalent PuPu8Al4 cuboctahedra, faces with four equivalent AlPu12 cuboctahedra, and faces with fourteen PuPu8Al4 cuboctahedra. All Pu–Pu bond lengths are 3.09 Å. All Pu–Al bond lengths are 3.14 Å. In the second Pu site, Pu is bonded to eight Pu and four equivalent Al atoms to form distorted PuPu8Al4 cuboctahedra that share corners with twelve equivalent PuPu8Al4 cuboctahedra, edges with eight equivalent AlPu12 cuboctahedra, edges with sixteen PuPu8Al4 cuboctahedra, faces with four equivalent AlPu12 cuboctahedra, and faces with fourteen PuPu8Al4 cuboctahedra. All Pu–Pu bond lengths are 3.14 Å. All Pu–Al bond lengths are 3.09 Å. Al is bonded to twelve Pu atoms to form AlPu12 cuboctahedra that share corners with twelve equivalent AlPu12 cuboctahedra, edges with twenty-four PuPu8Al4 cuboctahedra, faces with six equivalent AlPu12 cuboctahedra, and faces with twelve PuPu8Al4 cuboctahedra.
DOI: 10.17188/1195276
title: Materials Data on YIn3 by Materials Project

description: YIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded to twelve equivalent In atoms to form YIn12 cuboctahedra that share corners with twelve equivalent YIn12 cuboctahedra, edges with twenty-four equivalent InY4In8 cuboctahedra, faces with six equivalent YIn12 cuboctahedra, and faces with twelve equivalent InY4In8 cuboctahedra. All Y–In bond lengths are 3.29 Å. In is bonded to four equivalent Y and eight equivalent In atoms to form distorted InY4In8 cuboctahedra that share corners with twelve equivalent InY4In8 cuboctahedra, edges with eight equivalent YIn12 cuboctahedra, edges with sixteen equivalent InY4In8 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with fourteen equivalent InY4In8 cuboctahedra. All In–In bond lengths are 3.29 Å.
DOI: 10.17188/1195277
title: Materials Data on InHg by Materials Project

description: In(Hg) is Tungsten Carbide-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hg is bonded in a 6-coordinate geometry to six equivalent In atoms. All Hg–In bond lengths are 3.13 Å. In is bonded in a 6-coordinate geometry to six equivalent Hg atoms.
DOI: 10.17188/1195278
title: Materials Data on NbCrN by Materials Project

description: NbCrN crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NbCrN sheet oriented in the (0, 0, 1) direction. Nb is bonded to five equivalent N atoms to form a mixture of distorted edge and corner-sharing NbN5 square pyramids. There are four shorter (2.17 Å) and one longer (2.35 Å) Nb–N bond lengths. Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 2.04 Å. N is bonded to five equivalent Nb and one Cr atom to form a mixture of edge and corner-sharing NNb5Cr octahedra. The corner-sharing octahedral tilt angles are 15°.
DOI: 10.17188/1195279
title: Materials Data on KCN by Materials Project

description: KCN crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded to four equivalent N3- atoms to form distorted corner-sharing KN4 trigonal pyramids. There are a spread of K–N bond distances ranging from 2.86–3.27 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C2+ atom.
DOI: 10.17188/1195280
title: Materials Data on Na2Ca2Ta3O10 by Materials Project

description: Na2Ca2Ta3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.01 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with eight equivalent CaO12 cuboctahedra, faces with five equivalent CaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.58–2.95 Å. There are three inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with five TaO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ta–O bond distances ranging from 1.86–2.16 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ta–O bond length. In the third Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ta–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ta+4.67+ atoms. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ta+4.67+ atom to form a mixture of distorted corner and edge-sharing ONa5Ta octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Ca2+, and two equivalent Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta+4.67+ atoms.
DOI: 10.17188/1195281
title: Materials Data on BaPb by Materials Project

description: BaPb1 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to seven equivalent Pb atoms. There are a spread of Ba–Pb bond distances ranging from 3.71–3.84 Å. Pb is bonded in a 9-coordinate geometry to seven equivalent Ba and two equivalent Pb atoms. Both Pb–Pb bond lengths are 3.18 Å.
DOI: 10.17188/1195282
title: Materials Data on Dy(GePt)2 by Materials Project

description: Dy(PtGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent Pt and eight equivalent Ge atoms. All Dy–Pt bond lengths are 3.30 Å. All Dy–Ge bond lengths are 3.34 Å. Pt is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent Ge atoms. All Pt–Ge bond lengths are 2.52 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Dy, four equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.45 Å.
DOI: 10.17188/1195283
title: Materials Data on LaInPd by Materials Project

description: LaPdIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four Pd and six equivalent In atoms. There are two shorter (2.97 Å) and two longer (3.04 Å) La–Pd bond lengths. There are two shorter (3.39 Å) and four longer (3.47 Å) La–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent La and three equivalent In atoms. All Pd–In bond lengths are 3.16 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent La and six equivalent In atoms. All Pd–In bond lengths are 3.24 Å. In is bonded in a 11-coordinate geometry to six equivalent La and five Pd atoms.
DOI: 10.17188/1195284
title: Materials Data on Mn3Ge by Materials Project

description: Mn3Ge is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded to eight equivalent Mn and four equivalent Ge atoms to form distorted MnMn8Ge4 cuboctahedra that share corners with twelve equivalent MnMn8Ge4 cuboctahedra, edges with eight equivalent GeMn12 cuboctahedra, edges with sixteen equivalent MnMn8Ge4 cuboctahedra, faces with four equivalent GeMn12 cuboctahedra, and faces with fourteen equivalent MnMn8Ge4 cuboctahedra. All Mn–Mn bond lengths are 2.58 Å. All Mn–Ge bond lengths are 2.58 Å. Ge is bonded to twelve equivalent Mn atoms to form GeMn12 cuboctahedra that share corners with twelve equivalent GeMn12 cuboctahedra, edges with twenty-four equivalent MnMn8Ge4 cuboctahedra, faces with six equivalent GeMn12 cuboctahedra, and faces with twelve equivalent MnMn8Ge4 cuboctahedra.
DOI: 10.17188/1195285
title: Materials Data on DyP by Materials Project

description: DyP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing DyP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–P bond lengths are 2.83 Å. P3- is bonded to six equivalent Dy3+ atoms to form a mixture of edge and corner-sharing PDy6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195286
title: Materials Data on Rb2FeCu(CN)6 by Materials Project

description: FeRb2Cu(CN)6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules and one Rb2Cu(CN)6 framework. In the Rb2Cu(CN)6 framework, Rb1+ is bonded to twelve equivalent N3- atoms to form distorted RbN12 cuboctahedra that share corners with twelve equivalent RbN12 cuboctahedra, faces with six equivalent RbN12 cuboctahedra, and faces with four equivalent CuN6 octahedra. All Rb–N bond lengths are 3.68 Å. Cu1+ is bonded to six equivalent N3- atoms to form CuN6 octahedra that share faces with eight equivalent RbN12 cuboctahedra. All Cu–N bond lengths are 2.10 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Rb1+, one Cu1+, and one C2+ atom.
DOI: 10.17188/1195287
title: Materials Data on NbCrP by Materials Project

description: NbCrP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb is bonded in a 5-coordinate geometry to five equivalent P atoms. There are four shorter (2.61 Å) and one longer (2.71 Å) Nb–P bond lengths. Cr is bonded to four equivalent P atoms to form a mixture of distorted edge and corner-sharing CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.33–2.42 Å. P is bonded in a 9-coordinate geometry to five equivalent Nb and four equivalent Cr atoms.
DOI: 10.17188/1195288
title: Materials Data on TiGaCo2 by Materials Project

description: Co2TiGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Co and six equivalent Ga atoms. All Ti–Co bond lengths are 2.53 Å. All Ti–Ga bond lengths are 2.92 Å. Co is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Ga atoms. All Co–Ga bond lengths are 2.53 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Co atoms.
DOI: 10.17188/1195289
title: Materials Data on Zr2Ni2Sn by Materials Project

description: Zr2Ni2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Zr is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.69 Å) and four longer (2.73 Å) Zr–Ni bond lengths. All Zr–Sn bond lengths are 3.16 Å. Ni is bonded in a 6-coordinate geometry to six equivalent Zr, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.52 Å. Both Ni–Sn bond lengths are 2.82 Å. Sn is bonded to eight equivalent Zr and four equivalent Ni atoms to form a mixture of corner and face-sharing SnZr8Ni4 cuboctahedra.
DOI: 10.17188/1195290
title: Materials Data on ZrMnP by Materials Project

description: ZrMnP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Zr–P bond distances ranging from 2.68–2.75 Å. Mn is bonded to four equivalent P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.38–2.51 Å. P is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Mn atoms.
DOI: 10.17188/1195291
title: Materials Data on GdMg2Ag by Materials Project

description: Mg2GdAg 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 Gd and four equivalent Ag atoms. All Mg–Gd bond lengths are 3.11 Å. All Mg–Ag bond lengths are 3.11 Å. Gd is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Ag atoms. All Gd–Ag bond lengths are 3.59 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Gd atoms.
DOI: 10.17188/1195292
title: Materials Data on Nd3Ge5 by Materials Project

description: Nd3Ge5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.06–3.49 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.08–3.47 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.64 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Nd and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Nd and two equivalent Ge atoms.
DOI: 10.17188/1195293
title: Materials Data on LiCa2Si3 by Materials Project

description: LiCa2Si3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Li–Si bond distances ranging from 2.69–2.79 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ca–Si bond distances ranging from 2.95–3.12 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to nine Si atoms. There are a spread of Ca–Si bond distances ranging from 3.14–3.35 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to one Li, six Ca, and two Si atoms. There are one shorter (2.42 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Li, five Ca, and two Si atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Li, five Ca, and two Si atoms.