cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730659
title: Materials Data on SnP4O11 by Materials Project

description: SnP4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.41–2.58 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1730660
title: Materials Data on Li2AlVO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1730661
title: Materials Data on Tb5Ni2Sb by Materials Project

description: Tb5Ni2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted TbNi4Sb2 octahedra that share corners with six equivalent TbNi4Sb2 octahedra, corners with sixteen equivalent TbNi3Sb2 trigonal bipyramids, and faces with eight equivalent TbNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–54°. All Tb–Ni bond lengths are 3.03 Å. Both Tb–Sb bond lengths are 3.34 Å. In the second Tb site, Tb is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted TbNi3Sb2 trigonal bipyramids that share corners with four equivalent TbNi4Sb2 octahedra, corners with twelve equivalent TbNi3Sb2 trigonal bipyramids, edges with seven equivalent TbNi3Sb2 trigonal bipyramids, faces with two equivalent TbNi4Sb2 octahedra, and a faceface with one TbNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–62°. There are two shorter (2.87 Å) and one longer (2.97 Å) Tb–Ni bond lengths. Both Tb–Sb bond lengths are 3.24 Å. Ni is bonded in a 9-coordinate geometry to eight Tb and one Ni atom. The Ni–Ni bond length is 2.68 Å. Sb is bonded in a distorted q6 geometry to ten Tb atoms.
DOI: 10.17188/1730662
title: Materials Data on MgScS3 by Materials Project

description: MgScS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S+1.67- atoms to form MgS6 octahedra that share corners with nine equivalent ScS6 octahedra, edges with three equivalent MgS6 octahedra, and a faceface with one ScS6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are three shorter (2.54 Å) and three longer (2.67 Å) Mg–S bond lengths. Sc3+ is bonded to six equivalent S+1.67- atoms to form ScS6 octahedra that share corners with nine equivalent MgS6 octahedra, edges with three equivalent ScS6 octahedra, and a faceface with one MgS6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are three shorter (2.55 Å) and three longer (2.59 Å) Sc–S bond lengths. S+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1730663
title: Materials Data on Li6VFeP2(CO7)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1730664
title: Materials Data on Pr(BC)2 by Materials Project

description: PrB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent C2- atoms. All Pr–C bond lengths are 2.83 Å. B is bonded in a 2-coordinate geometry to one B and two equivalent C2- atoms. The B–B bond length is 1.66 Å. Both B–C bond lengths are 1.62 Å. C2- is bonded in a 2-coordinate geometry to four equivalent Pr4+, two equivalent B, and one C2- atom. The C–C bond length is 1.43 Å.
DOI: 10.17188/1730665
title: Materials Data on Tm2Mn17C3 by Materials Project

description: Tm2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Tm–Mn bond lengths. All Tm–C bond lengths are 2.50 Å. In the second Tm site, Tm is bonded in a trigonal planar geometry to three equivalent C atoms. All Tm–C bond lengths are 2.42 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Tm and ten Mn atoms to form distorted MnTm2Mn10 cuboctahedra that share corners with four equivalent MnTm2Mn10 cuboctahedra, corners with two equivalent CTm2Mn4 octahedra, faces with six equivalent MnTm2Mn10 cuboctahedra, and faces with four equivalent CTm2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–Mn bond distances ranging from 2.44–2.63 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.65 Å. The Mn–C bond length is 1.89 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Tm and thirteen Mn atoms. There are one shorter (2.34 Å) and three longer (2.64 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.90 Å. C is bonded to two Tm and four Mn atoms to form CTm2Mn4 octahedra that share corners with two equivalent MnTm2Mn10 cuboctahedra, corners with four equivalent CTm2Mn4 octahedra, and faces with four equivalent MnTm2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1730666
title: Materials Data on BaO2 by Materials Project

description: BaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.12 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.42 Å. There are four inequivalent O sites. In the first O site, O is bonded to five Ba atoms to form OBa5 trigonal bipyramids that share corners with six equivalent OBa6 octahedra, corners with eight OBa5 trigonal bipyramids, edges with six OBa5 trigonal bipyramids, and faces with three equivalent OBa6 octahedra. The corner-sharing octahedra tilt angles range from 24–66°. In the second O site, O is bonded to five Ba atoms to form OBa5 trigonal bipyramids that share corners with six equivalent OBa6 octahedra, corners with eight OBa5 trigonal bipyramids, edges with six OBa5 trigonal bipyramids, and faces with three equivalent OBa6 octahedra. The corner-sharing octahedra tilt angles range from 24–69°. In the third O site, O is bonded in a 6-coordinate geometry to six Ba atoms. In the fourth O site, O is bonded to six Ba atoms to form distorted OBa6 octahedra that share corners with eight equivalent OBa6 octahedra, corners with twelve OBa5 trigonal bipyramids, edges with two equivalent OBa6 octahedra, and faces with six OBa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–62°.
DOI: 10.17188/1730667
title: Materials Data on VZn2WO6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1730668
title: Materials Data on Yb(InS2)2 by Materials Project

description: Yb(InS2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.99 Å) and four longer (3.11 Å) Yb–S bond lengths. In3+ is bonded to four S2- atoms to form edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.47–2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded to two equivalent Yb2+ and two equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing SYb2In2 trigonal pyramids.
DOI: 10.17188/1730669
title: Materials Data on Li11La12Fe3O28 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1730670
title: Materials Data on Li2VP3O10 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1730671
title: Materials Data on FeNiTe4 by Materials Project

description: FeNiTe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six Te+1.75- atoms to form FeTe6 octahedra that share corners with four equivalent FeTe6 octahedra and corners with eight equivalent NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Fe–Te bond distances ranging from 2.54–2.59 Å. Ni4+ is bonded to six Te+1.75- atoms to form NiTe6 octahedra that share corners with four equivalent NiTe6 octahedra and corners with eight equivalent FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are four shorter (2.64 Å) and two longer (2.67 Å) Ni–Te bond lengths. There are two inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni4+ atoms. In the second Te+1.75- site, Te+1.75- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni4+ atom.
DOI: 10.17188/1730672
title: Materials Data on Ho2FeAs2O by Materials Project

description: Ho2FeAs2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ho2FeAs2O ribbon oriented in the (0, 0, 1) direction. Ho3+ is bonded in a distorted single-bond geometry to one As3- and one O2- atom. The Ho–As bond length is 2.98 Å. The Ho–O bond length is 2.00 Å. Fe2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Fe–As bond lengths are 2.47 Å. As3- is bonded in a linear geometry to one Ho3+ and one Fe2+ atom. O2- is bonded in a linear geometry to two equivalent Ho3+ atoms.
DOI: 10.17188/1730673
title: Materials Data on Li2VF5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1730674
title: Materials Data on CeHfO14 by Materials Project

description: CeHfO14 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded to sixteen O atoms to form CeO16 tetrahedra that share corners with four equivalent CeO16 tetrahedra and faces with four equivalent HfO12 cuboctahedra. There are four shorter (2.31 Å) and twelve longer (2.89 Å) Ce–O bond lengths. Hf is bonded to twelve equivalent O atoms to form HfO12 cuboctahedra that share faces with four equivalent CeO16 tetrahedra. All Hf–O bond lengths are 2.29 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ce, one Hf, and four equivalent O atoms. There is two shorter (1.83 Å) and two longer (2.02 Å) O–O bond length. In the second O site, O is bonded in a linear geometry to two equivalent Ce atoms.
DOI: 10.17188/1730676
title: Materials Data on NaLi5N2 by Materials Project

description: NaLi5N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.53 Å) and one longer (2.55 Å) Na–N bond lengths. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Li–N bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.21 Å) and two longer (2.29 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two equivalent N3- atoms. There is one shorter (1.93 Å) and one longer (1.97 Å) Li–N bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are two shorter (2.05 Å) and one longer (2.27 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.10 Å) and one longer (2.16 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 8-coordinate geometry to one Na1+ and seven Li1+ atoms. In the second N3- site, N3- is bonded in a 8-coordinate geometry to two equivalent Na1+ and six Li1+ atoms.
DOI: 10.17188/1730677
title: Materials Data on K2TcF6 by Materials Project

description: K2TcF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent TcF6 octahedra, faces with eight equivalent KF12 cuboctahedra, and faces with three equivalent TcF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of K–F bond distances ranging from 2.84–3.04 Å. Tc4+ is bonded to six equivalent F1- atoms to form TcF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with six equivalent KF12 cuboctahedra. All Tc–F bond lengths are 1.97 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Tc4+ atom.
DOI: 10.17188/1730678
title: Materials Data on Mn3Cu(Te2O5)4 by Materials Project

description: Mn3Cu(Te2O5)4 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.26–2.47 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.14 Å) and two longer (2.48 Å) Mn–O bond lengths. Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.00 Å) and two longer (2.57 Å) Cu–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.26 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom.
DOI: 10.17188/1730679
title: Materials Data on FeAgS2 by Materials Project

description: AgFeS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are three shorter (2.27 Å) and three longer (2.30 Å) Fe–S bond lengths. Ag1+ is bonded in a 1-coordinate geometry to four S2- atoms. There are one shorter (2.45 Å) and three longer (2.76 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe3+ and one Ag1+ atom to form distorted corner-sharing SFe3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Fe3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1730680
title: Materials Data on ErCo4B by Materials Project

description: ErCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Er–Co bond lengths are 2.87 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Er–Co bond lengths are 2.88 Å. All Er–B bond lengths are 2.87 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Er, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Co atoms.
DOI: 10.17188/1730681
title: Materials Data on Al(CoO2)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1730682
title: Materials Data on Li2Ti2V3O10 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1730684
title: Materials Data on Li3PtF6 by Materials Project

description: LiF2Li2PtF4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one lithium;fluoride;hydrofluoride molecule and one Li2PtF4 sheet oriented in the (0, 0, 1) direction. In the Li2PtF4 sheet, there are two inequivalent Li sites. In the first Li site, Li is bonded in a linear geometry to two equivalent F atoms. Both Li–F bond lengths are 1.75 Å. In the second Li site, Li is bonded in a linear geometry to two equivalent F atoms. Both Li–F bond lengths are 1.76 Å. Pt is bonded in a square co-planar geometry to four F atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Pt–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Li and one Pt atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Li and one Pt atom.
DOI: 10.17188/1730685
title: Materials Data on Tc(I3O)2 by Materials Project

description: Tc(OI3)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two Tc(OI3)2 ribbons oriented in the (1, 0, 0) direction. Tc4+ is bonded in an octahedral geometry to six I atoms. There are a spread of Tc–I bond distances ranging from 2.64–2.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.99 Å) and one longer (2.10 Å) O–I bond lengths. There are six inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the second I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the third I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the fourth I site, I is bonded in a distorted single-bond geometry to one Tc4+ atom. In the fifth I site, I is bonded in a distorted trigonal non-coplanar geometry to one Tc4+ and two O2- atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to one Tc4+ and one O2- atom.
DOI: 10.17188/1730686
title: Materials Data on BaGaSi by Materials Project

description: Ba(GaSi) crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Ba–Si bond lengths are 3.56 Å. Ga2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ga–Si bond lengths are 2.47 Å. Si4- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Ga2+ atoms.