cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279204
title: Materials Data on CaHfZn by Materials Project

description: CaHfZn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to four equivalent Hf and six equivalent Zn atoms. All Ca–Hf bond lengths are 2.95 Å. All Ca–Zn bond lengths are 3.41 Å. Hf is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Zn atoms. All Hf–Zn bond lengths are 2.95 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Hf atoms.
DOI: 10.17188/1279205
title: Materials Data on Be2HgTe by Materials Project

description: Be2HgTe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Te atoms. All Be–Hg bond lengths are 2.89 Å. All Be–Te bond lengths are 2.89 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Be atoms. Te is bonded in a body-centered cubic geometry to eight equivalent Be atoms.
DOI: 10.17188/1279206
title: Materials Data on BaBeGa by Materials Project

description: BaBeGa is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Ga atoms. All Ba–Be bond lengths are 3.18 Å. All Ba–Ga bond lengths are 3.18 Å. Be is bonded to four equivalent Ba atoms to form BeBa4 tetrahedra that share corners with four equivalent GaBa4 tetrahedra, corners with twelve equivalent BeBa4 tetrahedra, and edges with six equivalent GaBa4 tetrahedra. Ga is bonded to four equivalent Ba atoms to form GaBa4 tetrahedra that share corners with four equivalent BeBa4 tetrahedra, corners with twelve equivalent GaBa4 tetrahedra, and edges with six equivalent BeBa4 tetrahedra.
DOI: 10.17188/1279207
title: Materials Data on ZrBTe by Materials Project

description: ZrBTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr4+ is bonded in a body-centered cubic geometry to four equivalent B3- and four equivalent Te1- atoms. All Zr–B bond lengths are 2.81 Å. All Zr–Te bond lengths are 2.81 Å. B3- is bonded to four equivalent Zr4+ atoms to form BZr4 tetrahedra that share corners with four equivalent TeZr4 tetrahedra, corners with twelve equivalent BZr4 tetrahedra, and edges with six equivalent TeZr4 tetrahedra. Te1- is bonded to four equivalent Zr4+ atoms to form TeZr4 tetrahedra that share corners with four equivalent BZr4 tetrahedra, corners with twelve equivalent TeZr4 tetrahedra, and edges with six equivalent BZr4 tetrahedra.
DOI: 10.17188/1279208
title: Materials Data on TlBCl2 by Materials Project

description: (B)2(TlCl)2Cl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four boron molecules, four hydrochloric acid molecules, and one TlCl framework. In the TlCl framework, Tl is bonded to four equivalent Cl atoms to form corner-sharing TlCl4 tetrahedra. All Tl–Cl bond lengths are 3.10 Å. Cl is bonded to four equivalent Tl atoms to form corner-sharing ClTl4 tetrahedra.
DOI: 10.17188/1279209
title: Materials Data on TlBTe2 by Materials Project

description: TlBTe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tl1+ is bonded to ten Te2- atoms to form distorted TlTe10 tetrahedra that share corners with six equivalent TlTe10 tetrahedra, corners with twelve equivalent BTe4 tetrahedra, faces with four equivalent BTe4 tetrahedra, and faces with twelve equivalent TlTe10 tetrahedra. There are four shorter (3.23 Å) and six longer (3.73 Å) Tl–Te bond lengths. B3+ is bonded to four equivalent Te2- atoms to form distorted BTe4 tetrahedra that share corners with twelve equivalent TlTe10 tetrahedra, corners with twelve equivalent BTe4 tetrahedra, and faces with four equivalent TlTe10 tetrahedra. All B–Te bond lengths are 3.23 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted body-centered cubic geometry to four equivalent Tl1+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.23 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to six equivalent Tl1+, four equivalent B3+, and four equivalent Te2- atoms.
DOI: 10.17188/1279210
title: Materials Data on BaHfMo by Materials Project

description: BaHfMo is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded to four equivalent Mo atoms to form distorted BaMo4 tetrahedra that share corners with four equivalent HfMo4 tetrahedra, corners with twelve equivalent BaMo4 tetrahedra, and edges with six equivalent HfMo4 tetrahedra. All Ba–Mo bond lengths are 2.99 Å. Hf is bonded to four equivalent Mo atoms to form distorted HfMo4 tetrahedra that share corners with four equivalent BaMo4 tetrahedra, corners with twelve equivalent HfMo4 tetrahedra, and edges with six equivalent BaMo4 tetrahedra. All Hf–Mo bond lengths are 2.99 Å. Mo is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Hf atoms.
DOI: 10.17188/1279211
title: Materials Data on LaOs2Rh by Materials Project

description: LaOs2Rh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a distorted body-centered cubic geometry to eight equivalent Os and six equivalent Rh atoms. All La–Os bond lengths are 2.86 Å. All La–Rh bond lengths are 3.30 Å. Os is bonded in a distorted body-centered cubic geometry to four equivalent La and four equivalent Rh atoms. All Os–Rh bond lengths are 2.86 Å. Rh is bonded in a 8-coordinate geometry to six equivalent La and eight equivalent Os atoms.
DOI: 10.17188/1279212
title: Materials Data on TcNiW by Materials Project

description: WTcNi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four nickel molecules and one WTc framework. In the WTc framework, W2+ is bonded to four equivalent Tc3- atoms to form corner-sharing WTc4 tetrahedra. All W–Tc bond lengths are 2.53 Å. Tc3- is bonded to four equivalent W2+ atoms to form corner-sharing TcW4 tetrahedra.
DOI: 10.17188/1279213
title: Materials Data on BTe2As by Materials Project

description: BAsTe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. B3+ is bonded in a body-centered cubic geometry to eight equivalent Te1- atoms. All B–Te bond lengths are 3.01 Å. As1- is bonded in a body-centered cubic geometry to eight equivalent Te1- atoms. All As–Te bond lengths are 3.01 Å. Te1- is bonded in a body-centered cubic geometry to four equivalent B3+ and four equivalent As1- atoms.
DOI: 10.17188/1279214
title: Materials Data on KHg2B by Materials Project

description: KHg2B is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to four equivalent Hg1+ and four equivalent B3- atoms. All K–Hg bond lengths are 3.16 Å. All K–B bond lengths are 3.16 Å. There are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded to four equivalent K1+ and four equivalent Hg1+ atoms to form distorted HgK4Hg4 tetrahedra that share corners with four equivalent BK4 tetrahedra, edges with six equivalent BK4 tetrahedra, and edges with twelve equivalent HgK4Hg4 tetrahedra. All Hg–Hg bond lengths are 3.16 Å. In the second Hg1+ site, Hg1+ is bonded to four equivalent Hg1+ atoms to form distorted corner-sharing HgHg4 tetrahedra. B3- is bonded to four equivalent K1+ atoms to form BK4 tetrahedra that share corners with four equivalent HgK4Hg4 tetrahedra, corners with twelve equivalent BK4 tetrahedra, and edges with six equivalent HgK4Hg4 tetrahedra.
DOI: 10.17188/1279215
title: Materials Data on SiBPb by Materials Project

description: BPbSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four boron molecules and one PbSi framework. In the PbSi framework, Pb is bonded to four equivalent Si atoms to form corner-sharing PbSi4 tetrahedra. All Pb–Si bond lengths are 2.74 Å. Si is bonded to four equivalent Pb atoms to form corner-sharing SiPb4 tetrahedra.
DOI: 10.17188/1279216
title: Materials Data on In2GeB by Materials Project

description: In2BGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. In is bonded in a distorted body-centered cubic geometry to four equivalent B and four equivalent Ge atoms. All In–B bond lengths are 2.96 Å. All In–Ge bond lengths are 2.96 Å. B is bonded in a body-centered cubic geometry to eight equivalent In atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent In atoms.
DOI: 10.17188/1279217
title: Materials Data on ZnBSe2 by Materials Project

description: ZnBSe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zn is bonded to four equivalent B and four equivalent Se atoms to form distorted edge-sharing ZnB4Se4 tetrahedra. All Zn–B bond lengths are 2.81 Å. All Zn–Se bond lengths are 2.81 Å. B is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent Se atoms. All B–Se bond lengths are 2.81 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four equivalent Zn atoms to form distorted corner-sharing SeZn4 tetrahedra. In the second Se site, Se is bonded in a 8-coordinate geometry to four equivalent B atoms.
DOI: 10.17188/1279218
title: Materials Data on BSe2Cl by Materials Project

description: BSe2Cl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. B3- is bonded in a body-centered cubic geometry to eight equivalent Se2+ atoms. All B–Se bond lengths are 2.79 Å. Se2+ is bonded in a distorted body-centered cubic geometry to four equivalent B3- and four equivalent Cl1- atoms. All Se–Cl bond lengths are 2.79 Å. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Se2+ atoms.
DOI: 10.17188/1279219
title: Materials Data on Hg2BCl by Materials Project

description: HgBHgCl crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four boron molecules, four mercury molecules, and one HgCl framework. In the HgCl framework, Hg2+ is bonded to four equivalent Cl1- atoms to form corner-sharing HgCl4 tetrahedra. All Hg–Cl bond lengths are 3.09 Å. Cl1- is bonded to four equivalent Hg2+ atoms to form corner-sharing ClHg4 tetrahedra.
DOI: 10.17188/1279220
title: Materials Data on NbBW by Materials Project

description: NbWB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to four equivalent W and four equivalent B atoms. All Nb–W bond lengths are 2.55 Å. All Nb–B bond lengths are 2.55 Å. W is bonded to four equivalent Nb and six equivalent B atoms to form distorted WNb4B6 tetrahedra that share corners with four equivalent BNb4W6 tetrahedra, corners with six equivalent WNb4B6 tetrahedra, edges with six equivalent BNb4W6 tetrahedra, and faces with twelve equivalent WNb4B6 tetrahedra. All W–B bond lengths are 2.95 Å. B is bonded to four equivalent Nb and six equivalent W atoms to form distorted BNb4W6 tetrahedra that share corners with four equivalent WNb4B6 tetrahedra, corners with six equivalent BNb4W6 tetrahedra, edges with six equivalent WNb4B6 tetrahedra, and faces with twelve equivalent BNb4W6 tetrahedra.
DOI: 10.17188/1279221
title: Materials Data on BaBe2Te by Materials Project

description: BaBe2Te is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four tellurium molecules and one BaBe2 framework. In the BaBe2 framework, Ba is bonded in a distorted body-centered cubic geometry to eight equivalent Be atoms. All Ba–Be bond lengths are 3.14 Å. Be is bonded to four equivalent Ba atoms to form a mixture of distorted edge and corner-sharing BeBa4 tetrahedra.
DOI: 10.17188/1279222
title: Materials Data on PPbW by Materials Project

description: WPbP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. W is bonded in a 4-coordinate geometry to four equivalent Pb and six equivalent P atoms. All W–Pb bond lengths are 2.86 Å. All W–P bond lengths are 3.31 Å. Pb is bonded in a body-centered cubic geometry to four equivalent W and four equivalent P atoms. All Pb–P bond lengths are 2.86 Å. P is bonded to six equivalent W and four equivalent Pb atoms to form a mixture of distorted corner and face-sharing PPb4W6 tetrahedra.
DOI: 10.17188/1279223
title: Materials Data on NaSrRe2 by Materials Project

description: NaSrRe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Na–Re bond lengths are 3.05 Å. Sr is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Sr–Re bond lengths are 3.05 Å. Re is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Sr atoms.
DOI: 10.17188/1279224
title: Materials Data on BeW2Cl by Materials Project

description: BeW2Cl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent W atoms. All Be–W bond lengths are 2.60 Å. W is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Cl atoms. All W–Cl bond lengths are 2.60 Å. Cl is bonded in a body-centered cubic geometry to eight equivalent W atoms.
DOI: 10.17188/1279225
title: Materials Data on KBIr2 by Materials Project

description: KIr2B is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to eight equivalent Ir and six equivalent B atoms. All K–Ir bond lengths are 2.67 Å. All K–B bond lengths are 3.08 Å. Ir is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent B atoms. All Ir–B bond lengths are 2.67 Å. B is bonded in a 8-coordinate geometry to six equivalent K and eight equivalent Ir atoms.
DOI: 10.17188/1279226
title: Materials Data on BeReB by Materials Project

description: BeReB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to four equivalent Re atoms to form BeRe4 tetrahedra that share corners with four equivalent BRe4 tetrahedra, corners with twelve equivalent BeRe4 tetrahedra, and edges with six equivalent BRe4 tetrahedra. All Be–Re bond lengths are 2.24 Å. Re is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent B atoms. All Re–B bond lengths are 2.24 Å. B is bonded to four equivalent Re atoms to form BRe4 tetrahedra that share corners with four equivalent BeRe4 tetrahedra, corners with twelve equivalent BRe4 tetrahedra, and edges with six equivalent BeRe4 tetrahedra.
DOI: 10.17188/1279227
title: Materials Data on NiBiB by Materials Project

description: NiBBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ni2+ is bonded in a body-centered cubic geometry to four equivalent B3- and four equivalent Bi1+ atoms. All Ni–B bond lengths are 2.52 Å. All Ni–Bi bond lengths are 2.52 Å. B3- is bonded to four equivalent Ni2+ and six equivalent Bi1+ atoms to form a mixture of distorted corner and face-sharing BNi4Bi6 tetrahedra. All B–Bi bond lengths are 2.91 Å. Bi1+ is bonded in a 10-coordinate geometry to four equivalent Ni2+ and six equivalent B3- atoms.
DOI: 10.17188/1279228
title: Materials Data on BiBCl by Materials Project

description: BBiCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four boron molecules and one BiCl framework. In the BiCl framework, Bi is bonded to four equivalent Cl atoms to form corner-sharing BiCl4 tetrahedra. All Bi–Cl bond lengths are 2.87 Å. Cl is bonded to four equivalent Bi atoms to form corner-sharing ClBi4 tetrahedra.
DOI: 10.17188/1279229
title: Materials Data on NiBTe by Materials Project

description: NiBTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ni4+ is bonded in a body-centered cubic geometry to four equivalent B3- and four equivalent Te1- atoms. All Ni–B bond lengths are 2.47 Å. All Ni–Te bond lengths are 2.47 Å. B3- is bonded to four equivalent Ni4+ atoms to form distorted BNi4 tetrahedra that share corners with four equivalent TeNi4 tetrahedra, corners with twelve equivalent BNi4 tetrahedra, and edges with six equivalent TeNi4 tetrahedra. Te1- is bonded to four equivalent Ni4+ atoms to form distorted TeNi4 tetrahedra that share corners with four equivalent BNi4 tetrahedra, corners with twelve equivalent TeNi4 tetrahedra, and edges with six equivalent BNi4 tetrahedra.
DOI: 10.17188/1279230
title: Materials Data on BeGeB by Materials Project

description: BeBGe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to four equivalent B and four equivalent Ge atoms. All Be–B bond lengths are 2.22 Å. All Be–Ge bond lengths are 2.22 Å. B is bonded to four equivalent Be atoms to form BBe4 tetrahedra that share corners with four equivalent GeBe4 tetrahedra, corners with twelve equivalent BBe4 tetrahedra, and edges with six equivalent GeBe4 tetrahedra. Ge is bonded to four equivalent Be atoms to form GeBe4 tetrahedra that share corners with four equivalent BBe4 tetrahedra, corners with twelve equivalent GeBe4 tetrahedra, and edges with six equivalent BBe4 tetrahedra.
DOI: 10.17188/1279231
title: Materials Data on BaZrNi by Materials Project

description: BaZrNi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded to six equivalent Zr and four equivalent Ni atoms to form distorted BaZr6Ni4 tetrahedra that share corners with four equivalent ZrBa6Ni4 tetrahedra, corners with six equivalent BaZr6Ni4 tetrahedra, edges with six equivalent ZrBa6Ni4 tetrahedra, and faces with twelve equivalent BaZr6Ni4 tetrahedra. All Ba–Zr bond lengths are 3.47 Å. All Ba–Ni bond lengths are 3.00 Å. Zr is bonded to six equivalent Ba and four equivalent Ni atoms to form distorted ZrBa6Ni4 tetrahedra that share corners with four equivalent BaZr6Ni4 tetrahedra, corners with six equivalent ZrBa6Ni4 tetrahedra, edges with six equivalent BaZr6Ni4 tetrahedra, and faces with twelve equivalent ZrBa6Ni4 tetrahedra. All Zr–Ni bond lengths are 3.00 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Zr atoms.
DOI: 10.17188/1279232
title: Materials Data on AlInB by Materials Project

description: InAlB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. In is bonded to four equivalent Al atoms to form InAl4 tetrahedra that share corners with four equivalent BAl4 tetrahedra, corners with twelve equivalent InAl4 tetrahedra, and edges with six equivalent BAl4 tetrahedra. All In–Al bond lengths are 2.61 Å. Al is bonded in a body-centered cubic geometry to four equivalent In and four equivalent B atoms. All Al–B bond lengths are 2.61 Å. B is bonded to four equivalent Al atoms to form BAl4 tetrahedra that share corners with four equivalent InAl4 tetrahedra, corners with twelve equivalent BAl4 tetrahedra, and edges with six equivalent InAl4 tetrahedra.
DOI: 10.17188/1279233
title: Materials Data on BaSiB by Materials Project

description: BaBSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to six equivalent B and four equivalent Si atoms. All Ba–B bond lengths are 3.40 Å. All Ba–Si bond lengths are 2.95 Å. B is bonded to six equivalent Ba atoms to form BBa6 octahedra that share corners with six equivalent BBa6 octahedra, corners with twelve equivalent SiBa4 tetrahedra, edges with twelve equivalent BBa6 octahedra, and faces with four equivalent SiBa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. Si is bonded to four equivalent Ba atoms to form SiBa4 tetrahedra that share corners with twelve equivalent BBa6 octahedra, corners with twelve equivalent SiBa4 tetrahedra, and faces with four equivalent BBa6 octahedra. The corner-sharing octahedral tilt angles are 55°.
DOI: 10.17188/1279234
title: Materials Data on LiBBr2 by Materials Project

description: LiBrBBr crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four boron molecules, four hydrobromic acid molecules, and one LiBr framework. In the LiBr framework, Li is bonded to four equivalent Br atoms to form corner-sharing LiBr4 tetrahedra. All Li–Br bond lengths are 3.12 Å. Br is bonded to four equivalent Li atoms to form corner-sharing BrLi4 tetrahedra.
DOI: 10.17188/1279235
title: Materials Data on TlCoBi by Materials Project

description: CoTlBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Co is bonded to six equivalent Tl and four equivalent Bi atoms to form distorted CoTl6Bi4 tetrahedra that share corners with four equivalent TlCo6Bi4 tetrahedra, corners with six equivalent CoTl6Bi4 tetrahedra, edges with six equivalent TlCo6Bi4 tetrahedra, and faces with twelve equivalent CoTl6Bi4 tetrahedra. All Co–Tl bond lengths are 3.47 Å. All Co–Bi bond lengths are 3.01 Å. Tl is bonded to six equivalent Co and four equivalent Bi atoms to form distorted TlCo6Bi4 tetrahedra that share corners with four equivalent CoTl6Bi4 tetrahedra, corners with six equivalent TlCo6Bi4 tetrahedra, edges with six equivalent CoTl6Bi4 tetrahedra, and faces with twelve equivalent TlCo6Bi4 tetrahedra. All Tl–Bi bond lengths are 3.01 Å. Bi is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Tl atoms.
DOI: 10.17188/1279236
title: Materials Data on In2ReB by Materials Project

description: ReIn2B is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Re–In bond lengths are 2.84 Å. In is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent B atoms. All In–B bond lengths are 2.84 Å. B is bonded in a body-centered cubic geometry to eight equivalent In atoms.
DOI: 10.17188/1279237
title: Materials Data on Tl2SiNi by Materials Project

description: NiTl2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni2+ is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms. All Ni–Tl bond lengths are 2.98 Å. Tl1+ is bonded in a body-centered cubic geometry to four equivalent Ni2+ and four equivalent Si4- atoms. All Tl–Si bond lengths are 2.98 Å. Si4- is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms.