cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189207
title: Materials Data on SmAlSi by Materials Project

description: AlSiSm is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Sm is bonded to six equivalent Al and six equivalent Si atoms to form a mixture of edge and face-sharing SmAl6Si6 cuboctahedra. There are two shorter (3.19 Å) and four longer (3.20 Å) Sm–Al bond lengths. There are four shorter (3.19 Å) and two longer (3.22 Å) Sm–Si bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Sm and three equivalent Si atoms. There are one shorter (2.41 Å) and two longer (2.42 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Sm and three equivalent Si atoms. There are two shorter (3.19 Å) and four longer (3.20 Å) Al–Sm bond lengths. There are one shorter (2.41 Å) and two longer (2.42 Å) Al–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Sm and three Al atoms.
DOI: 10.17188/1189208
title: Materials Data on Cu2GeTe3 by Materials Project

description: Ge1Cu2Te3 is Enargite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five equivalent GeTe4 tetrahedra and corners with seven equivalent CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.57–2.59 Å. Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share corners with two equivalent GeTe4 tetrahedra and corners with ten equivalent CuTe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.74 Å) Ge–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu1+ and two equivalent Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra.
DOI: 10.17188/1189209
title: Materials Data on KAlO2 by Materials Project

description: KAlO2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.12 Å. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. O2- is bonded in a distorted bent 150 degrees geometry to three equivalent K1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1189210
title: Materials Data on VIr by Materials Project

description: IrV is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded to eight equivalent Ir atoms to form a mixture of distorted edge, corner, and face-sharing VIr8 cuboctahedra. All V–Ir bond lengths are 2.68 Å. Ir is bonded to eight equivalent V atoms to form a mixture of distorted edge, corner, and face-sharing IrV8 cuboctahedra.
DOI: 10.17188/1189211
title: Materials Data on YbIn2Rh by Materials Project

description: YbRhIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 3-coordinate geometry to three equivalent Rh and ten equivalent In atoms. There are one shorter (2.92 Å) and two longer (3.02 Å) Yb–Rh bond lengths. There are a spread of Yb–In bond distances ranging from 3.36–3.44 Å. Rh is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent In atoms. There are four shorter (2.78 Å) and two longer (2.86 Å) Rh–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent Yb and three equivalent Rh atoms.
DOI: 10.17188/1189212
title: Materials Data on Ba3SbN by Materials Project

description: SbNBa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to four equivalent Sb3- and two equivalent N3- atoms. There are two shorter (3.83 Å) and two longer (4.09 Å) Ba–Sb bond lengths. Both Ba–N bond lengths are 2.71 Å. Sb3- is bonded to twelve equivalent Ba2+ atoms to form SbBa12 cuboctahedra that share corners with six equivalent SbBa12 cuboctahedra, corners with six equivalent NBa6 octahedra, faces with eight equivalent SbBa12 cuboctahedra, and faces with six equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 17°. N3- is bonded to six equivalent Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent SbBa12 cuboctahedra, faces with six equivalent SbBa12 cuboctahedra, and faces with two equivalent NBa6 octahedra.
DOI: 10.17188/1189213
title: Materials Data on Na2LiAu3 by Materials Project

description: Na2LiAu3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine equivalent Au1- atoms. There are six shorter (3.23 Å) and three longer (3.24 Å) Na–Au bond lengths. Li1+ is bonded in a hexagonal planar geometry to six equivalent Au1- atoms. All Li–Au bond lengths are 2.75 Å. Au1- is bonded in a 2-coordinate geometry to six equivalent Na1+ and two equivalent Li1+ atoms.
DOI: 10.17188/1189214
title: Materials Data on Tb(Zn10Fe)2 by Materials Project

description: Tb(FeZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.05 Å) and twelve longer (3.13 Å) Tb–Zn bond lengths. Fe is bonded to twelve Zn atoms to form FeZn12 cuboctahedra that share corners with six equivalent FeZn12 cuboctahedra, edges with eighteen equivalent ZnTbZn10Fe cuboctahedra, and faces with six equivalent ZnTbZn10Fe cuboctahedra. There are six shorter (2.49 Å) and six longer (2.70 Å) Fe–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.76 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Tb and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.02 Å. In the third Zn site, Zn is bonded to one Tb, one Fe, and ten Zn atoms to form distorted ZnTbZn10Fe cuboctahedra that share corners with fifteen equivalent ZnTbZn10Fe cuboctahedra, edges with two equivalent ZnTbZn10Fe cuboctahedra, edges with three equivalent FeZn12 cuboctahedra, a faceface with one FeZn12 cuboctahedra, and faces with fifteen equivalent ZnTbZn10Fe cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.81 Å.
DOI: 10.17188/1189215
title: Materials Data on VC by Materials Project

description: VC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V4+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing VC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–C bond lengths are 2.08 Å. C4- is bonded to six equivalent V4+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1189216
title: Materials Data on Sb8Te3 by Materials Project

description: Sb8Te3 is Calaverite-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of twelve stibium metallicum molecules and three Sb4Te3 sheets oriented in the (0, 0, 1) direction. In each Sb4Te3 sheet, there are two inequivalent Sb+0.75+ sites. In the first Sb+0.75+ site, Sb+0.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.20 Å) Sb–Te bond lengths. In the second Sb+0.75+ site, Sb+0.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 3.57 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Sb+0.75+ atoms to form a mixture of distorted edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded to six equivalent Sb+0.75+ atoms to form a mixture of edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1189217
title: Materials Data on LiCaGaF6 by Materials Project

description: LiCaGaF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent GaF6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–F bond lengths are 2.05 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. All Ca–F bond lengths are 2.31 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ga–F bond lengths are 1.92 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Ga3+ atom.
DOI: 10.17188/1189219
title: Materials Data on ThCu6 by Materials Project

description: ThCu6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to nineteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.90–3.41 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to nineteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.91–3.40 Å. There are twelve inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.25 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.21 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Th and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.80 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three Th and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.79 Å. In the fifth Cu site, Cu is bonded in a 2-coordinate geometry to four Th and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.69 Å. In the sixth Cu site, Cu is bonded in a 2-coordinate geometry to four Th and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.69 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.58 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.58 Å. In the ninth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.71 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.71 Å) Cu–Cu bond lengths. In the eleventh Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. In the twelfth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra.
DOI: 10.17188/1189221
title: Materials Data on Tm3FeSi3 by Materials Project

description: Tm3FeSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Si4- atoms to form distorted TmSi6 pentagonal pyramids that share corners with four equivalent TmSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent TmSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Tm–Si bond distances ranging from 2.82–3.11 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tm–Si bond distances ranging from 2.85–3.23 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tm–Si bond distances ranging from 2.90–3.06 Å. Fe3+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with two equivalent TmSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent TmSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.32–2.45 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Tm3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.76 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tm3+ and two Si4- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) Si–Si bond lengths. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tm3+, one Fe3+, and one Si4- atom.
DOI: 10.17188/1189222
title: Materials Data on YCuS2 by Materials Project

description: YCuS2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four equivalent YS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent YS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Y–S bond distances ranging from 2.67–2.82 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent YS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent YS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–58°. There are a spread of Cu–S bond distances ranging from 2.30–2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Y3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SY3Cu3 octahedra.
DOI: 10.17188/1189223
title: Materials Data on YbGaGe by Materials Project

description: YbGaGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Yb–Ga bond lengths are 2.89 Å. In the second Yb site, Yb is bonded to six equivalent Ge atoms to form edge-sharing YbGe6 octahedra. All Yb–Ge bond lengths are 3.06 Å. Ga is bonded in a 6-coordinate geometry to three equivalent Yb and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.57 Å. Ge is bonded in a 6-coordinate geometry to three equivalent Yb and three equivalent Ga atoms.
DOI: 10.17188/1189224
title: Materials Data on PtO2 by Materials Project

description: PtO2 is Hydrophilite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Pt–O bond lengths are 2.04 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Pt4+ atoms.
DOI: 10.17188/1189225
title: Materials Data on ZnCu2GeTe4 by Materials Project

description: Cu2ZnGeTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent ZnTe4 tetrahedra, and corners with four equivalent GeTe4 tetrahedra. All Cu–Te bond lengths are 2.57 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent GeTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Zn–Te bond lengths are 2.70 Å. Ge4+ is bonded to four equivalent Te2- atoms to form GeTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Ge–Te bond lengths are 2.68 Å. Te2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing TeZnCu2Ge tetrahedra.
DOI: 10.17188/1189226
title: Materials Data on Cu2HgGeSe4 by Materials Project

description: Cu2HgGeSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent HgSe4 tetrahedra, and corners with four equivalent GeSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent GeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Hg–Se bond lengths are 2.72 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Ge–Se bond lengths are 2.45 Å. Se2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SeCu2HgGe tetrahedra.
DOI: 10.17188/1189227
title: Materials Data on Pr(AlSi)2 by Materials Project

description: PrAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr is bonded to six equivalent Si atoms to form distorted PrSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent PrSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Pr–Si bond lengths are 3.08 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent PrSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent PrSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are three shorter (2.53 Å) and one longer (2.54 Å) Al–Si bond lengths. Si is bonded to three equivalent Pr and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiPr3Al4 pentagonal bipyramids.
DOI: 10.17188/1189228
title: Materials Data on Mn3N2 by Materials Project

description: Mn3N2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing MnN5 square pyramids. There are four shorter (2.03 Å) and one longer (2.06 Å) Mn–N bond lengths. In the second Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Mn–N bond lengths are 1.93 Å. N3- is bonded to six Mn2+ atoms to form a mixture of corner and edge-sharing NMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1189229
title: Materials Data on Na3Cu2SbO6 by Materials Project

description: Na3Cu2SbO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are four shorter (2.36 Å) and two longer (2.90 Å) Na–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Cu–O bond distances ranging from 2.02–2.65 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are four shorter (2.00 Å) and two longer (2.12 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, two equivalent Cu2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ONa3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, two equivalent Cu2+, and one Sb5+ atom.
DOI: 10.17188/1189230
title: Materials Data on LuTaO4 by Materials Project

description: LuTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.25–2.43 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ta5+ atom.
DOI: 10.17188/1189231
title: Materials Data on Ba(AlSi)2 by Materials Project

description: BaAl2Si2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ba–Si bond lengths are 3.47 Å. Al3+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing AlSi4 tetrahedra. All Al–Si bond lengths are 2.56 Å. Si4- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Al3+ atoms.