cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275237
title: Materials Data on Ti4MnBi2 by Materials Project

description: Ti4MnBi2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to two equivalent Mn and four equivalent Bi atoms. Both Ti–Mn bond lengths are 2.53 Å. There are a spread of Ti–Bi bond distances ranging from 2.92–3.12 Å. Mn is bonded in a distorted q6 geometry to eight equivalent Ti and two equivalent Mn atoms. Both Mn–Mn bond lengths are 2.49 Å. Bi is bonded in a 8-coordinate geometry to eight equivalent Ti atoms.
DOI: 10.17188/1275238
title: Materials Data on UAl2 by Materials Project

description: UAl2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 1-coordinate geometry to one U and twelve Al atoms. The U–U bond length is 2.62 Å. There are a spread of U–Al bond distances ranging from 3.09–3.34 Å. In the second U site, U is bonded in a 1-coordinate geometry to one U and twelve Al atoms. The U–U bond length is 2.59 Å. There are a spread of U–Al bond distances ranging from 3.08–3.34 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six U and six Al atoms to form a mixture of corner, edge, and face-sharing AlU6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.65–2.94 Å. In the second Al site, Al is bonded to six U and six Al atoms to form a mixture of corner, edge, and face-sharing AlU6Al6 cuboctahedra. There are two shorter (2.70 Å) and four longer (2.80 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six U and six Al atoms to form a mixture of corner, edge, and face-sharing AlU6Al6 cuboctahedra.
DOI: 10.17188/1275239
title: Materials Data on YbMgSn by Materials Project

description: YbMgSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Sn atoms. There are two shorter (2.93 Å) and two longer (3.03 Å) Mg–Sn bond lengths. Yb is bonded in a 5-coordinate geometry to five Sn atoms. All Yb–Sn bond lengths are 3.28 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Yb atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Yb atoms.
DOI: 10.17188/1275240
title: Materials Data on ThFe2SiC by Materials Project

description: ThFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. All Th–Si bond lengths are 3.03 Å. All Th–C bond lengths are 2.66 Å. Fe2+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. All Fe–Si bond lengths are 2.42 Å. The Fe–C bond length is 1.80 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Th4+ and six equivalent Fe2+ atoms. C4- is bonded to four equivalent Th4+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing CTh4Fe2 octahedra. The corner-sharing octahedral tilt angles are 27°.
DOI: 10.17188/1275241
title: Materials Data on UPt by Materials Project

description: UPt crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 5-coordinate geometry to seven equivalent Pt atoms. There are a spread of U–Pt bond distances ranging from 2.79–3.12 Å. Pt is bonded in a 5-coordinate geometry to seven equivalent U atoms.
DOI: 10.17188/1275242
title: Materials Data on Ba7Sn3Se13 by Materials Project

description: Ba7Sn3Se13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Se2- atoms to form distorted BaSe6 pentagonal pyramids that share a cornercorner with one SnSe4 tetrahedra, edges with two SnSe4 tetrahedra, and a faceface with one BaSe6 pentagonal pyramid. There are a spread of Ba–Se bond distances ranging from 3.23–3.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.89 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.39–3.67 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.89 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one BaSe6 pentagonal pyramid and an edgeedge with one BaSe6 pentagonal pyramid. There are two shorter (2.56 Å) and two longer (2.57 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share edges with two equivalent BaSe6 pentagonal pyramids. There are a spread of Sn–Se bond distances ranging from 2.52–2.58 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to six Ba2+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom.
DOI: 10.17188/1275243
title: Materials Data on TiCl3 by Materials Project

description: TiCl3 is Chromium trichloride structured and crystallizes in the trigonal P3_112 space group. The structure is two-dimensional and consists of three TiCl3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Ti–Cl bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Ti–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti3+ atoms.
DOI: 10.17188/1275244
title: Materials Data on Zn5(BRh2)4 by Materials Project

description: Zn5(Rh2B)4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.85 Å. All Rh–B bond lengths are 2.22 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.61–2.74 Å. Both Rh–B bond lengths are 2.13 Å. In the third Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.72 Å. All Rh–B bond lengths are 2.23 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the second Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.49 Å. Both Zn–B bond lengths are 2.69 Å. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. B is bonded in a 6-coordinate geometry to six Rh and one Zn atom.
DOI: 10.17188/1275245
title: Materials Data on Dy5Pb3 by Materials Project

description: Dy5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Dy–Pb bond distances ranging from 3.12–3.61 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Dy–Pb bond lengths are 3.25 Å. Pb is bonded in a 9-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1275246
title: Materials Data on RbCu2I3 by Materials Project

description: RbCu2I3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Rb–I bond distances ranging from 3.70–3.93 Å. Cu1+ is bonded to four I1- atoms to form a mixture of corner and edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.61–2.74 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Cu1+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four equivalent Cu1+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1275247
title: Materials Data on TeI by Materials Project

description: TeI crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TeI ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Te sites. In the first Te site, Te is bonded in a 2-coordinate geometry to three equivalent Te and two equivalent I atoms. There are a spread of Te–Te bond distances ranging from 2.96–3.38 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Te–I bond lengths. In the second Te site, Te is bonded in a distorted single-bond geometry to three equivalent Te and one I atom. The Te–I bond length is 2.80 Å. There are two inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to two equivalent Te atoms. In the second I site, I is bonded in a single-bond geometry to one Te atom.
DOI: 10.17188/1275248
title: Materials Data on NdInAg2 by Materials Project

description: NdAg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent In atoms. All Nd–Ag bond lengths are 3.10 Å. All Nd–In bond lengths are 3.58 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent In atoms. All Ag–In bond lengths are 3.10 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Nd and eight equivalent Ag atoms.
DOI: 10.17188/1275249
title: Materials Data on ZrAl3 by Materials Project

description: Al3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Al atoms to form ZrAl12 cuboctahedra that share corners with twelve equivalent ZrAl12 cuboctahedra, edges with twenty-four equivalent AlZr4Al8 cuboctahedra, faces with six equivalent ZrAl12 cuboctahedra, and faces with twelve equivalent AlZr4Al8 cuboctahedra. All Zr–Al bond lengths are 2.90 Å. Al is bonded to four equivalent Zr and eight equivalent Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve equivalent AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen equivalent AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.90 Å.
DOI: 10.17188/1275250
title: Materials Data on TaNi3 by Materials Project

description: Ni3Ta is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with three TaNi12 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with five TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.64 Å. In the second Ta site, Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with three TaNi12 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with five TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.62 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with thirteen NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four TaNi12 cuboctahedra, and faces with fifteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.62 Å. In the second Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with thirteen NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four TaNi12 cuboctahedra, and faces with fifteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.68 Å. In the third Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with seven NiTa4Ni8 cuboctahedra, corners with eight TaNi12 cuboctahedra, edges with twenty-one NiTa4Ni8 cuboctahedra, faces with six TaNi12 cuboctahedra, and faces with thirteen NiTa4Ni8 cuboctahedra. In the fourth Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with seven NiTa4Ni8 cuboctahedra, corners with eight TaNi12 cuboctahedra, edges with twenty-one NiTa4Ni8 cuboctahedra, faces with six TaNi12 cuboctahedra, and faces with thirteen NiTa4Ni8 cuboctahedra.
DOI: 10.17188/1275251
title: Materials Data on ScSbPd by Materials Project

description: ScPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded to four equivalent Pd and six equivalent Sb atoms to form a mixture of distorted corner and face-sharing ScSb6Pd4 tetrahedra. All Sc–Pd bond lengths are 2.76 Å. All Sc–Sb bond lengths are 3.19 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.76 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Pd atoms.
DOI: 10.17188/1275252
title: Materials Data on Sr2LiCBr3N2 by Materials Project

description: LiSr2CN2Br3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Li–Br bond lengths are 2.81 Å. Sr2+ is bonded in a 6-coordinate geometry to three equivalent N3- and six equivalent Br1- atoms. All Sr–N bond lengths are 2.59 Å. There are three shorter (3.27 Å) and three longer (3.67 Å) Sr–Br bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded to three equivalent Sr2+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NSr3C tetrahedra. Br1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and four equivalent Sr2+ atoms.
DOI: 10.17188/1275253
title: Materials Data on ErFe3 by Materials Project

description: ErFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.92–3.02 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.93 Å) and twelve longer (3.21 Å) Er–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Er and seven Fe atoms to form a mixture of face, edge, and corner-sharing FeEr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.53 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Er and six equivalent Fe atoms to form FeEr6Fe6 cuboctahedra that share corners with twelve equivalent FeEr5Fe7 cuboctahedra, edges with six equivalent FeEr6Fe6 cuboctahedra, and faces with eighteen equivalent FeEr5Fe7 cuboctahedra.
DOI: 10.17188/1275254
title: Materials Data on TlPd3 by Materials Project

description: Pd3Tl is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve equivalent PdTl4Pd8 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen equivalent PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl bond lengths are 2.89 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve equivalent PdTl4Pd8 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. All Pd–Tl bond lengths are 2.90 Å. Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with twelve equivalent TlPd12 cuboctahedra, edges with twenty-four PdTl4Pd8 cuboctahedra, faces with six equivalent TlPd12 cuboctahedra, and faces with twelve PdTl4Pd8 cuboctahedra.
DOI: 10.17188/1275255
title: Materials Data on LiZnGe by Materials Project

description: LiZnGe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to six Zn and six Ge atoms. There are three shorter (2.76 Å) and three longer (2.91 Å) Li–Zn bond lengths. There are three shorter (2.91 Å) and three longer (3.11 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Li–Ge bond lengths are 2.79 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Li and four Ge atoms. There are three shorter (2.56 Å) and one longer (2.77 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.47 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Li, three equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 11-coordinate geometry to six equivalent Li and five Zn atoms.
DOI: 10.17188/1275264
title: Materials Data on BaAg2GeSe4 by Materials Project

description: BaAg2GeSe4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.45 Å) and four longer (3.48 Å) Ba–Se bond lengths. Ag1+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. There are two shorter (2.63 Å) and two longer (2.89 Å) Ag–Se bond lengths. Ge4+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Ge–Se bond lengths are 2.40 Å. Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Ag1+, and one Ge4+ atom.
DOI: 10.17188/1275265
title: Materials Data on Pr3MnBi5 by Materials Project

description: Pr3MnBi5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Pr–Bi bond distances ranging from 3.25–3.65 Å. Mn is bonded to six equivalent Bi atoms to form face-sharing MnBi6 octahedra. All Mn–Bi bond lengths are 2.95 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to five equivalent Pr and two equivalent Mn atoms to form a mixture of distorted edge, face, and corner-sharing BiPr5Mn2 pentagonal bipyramids. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six equivalent Pr and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.20 Å.
DOI: 10.17188/1275266
title: Materials Data on CuBi by Materials Project

description: CuBi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu is bonded in a body-centered cubic geometry to two equivalent Cu and six equivalent Bi atoms. Both Cu–Cu bond lengths are 2.57 Å. All Cu–Bi bond lengths are 2.86 Å. Bi is bonded in a 6-coordinate geometry to six equivalent Cu atoms.
DOI: 10.17188/1275267
title: Materials Data on Ta by Materials Project

description: Ta is beta Uranium structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to fourteen Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.74–3.31 Å. In the second Ta site, Ta is bonded to twelve Ta atoms to form a mixture of corner, edge, and face-sharing TaTa12 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.76–3.14 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to fourteen Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.66–3.38 Å. In the fourth Ta site, Ta is bonded in a 2-coordinate geometry to fifteen Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.82–3.37 Å. In the fifth Ta site, Ta is bonded in a 2-coordinate geometry to fourteen Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.96–3.24 Å. In the sixth Ta site, Ta is bonded to twelve Ta atoms to form a mixture of corner, edge, and face-sharing TaTa12 cuboctahedra. The Ta–Ta bond length is 2.76 Å. In the seventh Ta site, Ta is bonded to twelve Ta atoms to form a mixture of corner, edge, and face-sharing TaTa12 cuboctahedra. In the eighth Ta site, Ta is bonded in a 6-coordinate geometry to fourteen Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.74–3.31 Å.