cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738974
title: Materials Data on Cs4U(Ge2O5)4 by Materials Project

description: Cs4U(Ge2O5)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.64 Å. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.19–2.27 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to five O2- atoms to form GeO5 trigonal bipyramids that share corners with three GeO4 tetrahedra and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.81–1.92 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one UO6 octahedra, corners with two GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one UO6 octahedra, corners with two GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one UO6 octahedra, corners with two GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one U4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two Cs1+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U4+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U4+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Ge4+ atoms.
DOI: 10.17188/1738975
title: Materials Data on Ba2TbNbO6 by Materials Project

description: Ba2TbNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TbO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 3.04 Å. Tb3+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–O bond lengths are 2.26 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent TbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb3+, and one Nb5+ atom.
DOI: 10.17188/1738976
title: Materials Data on Bi3Te2S by Materials Project

description: Bi3Te2S crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Bi3Te2S sheets oriented in the (0, 0, 1) direction. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form distorted BiTe3S3 octahedra that share corners with three equivalent BiTe6 octahedra and edges with nine BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.31 Å. All Bi–S bond lengths are 2.81 Å. In the second Bi2+ site, Bi2+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.10 Å) and three longer (3.27 Å) Bi–Te bond lengths. In the third Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.60 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. S2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi2+ atoms.
DOI: 10.17188/1738977
title: Materials Data on VPO4F 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: 10.17188/1738978
title: Materials Data on NiH4C2(S2N)2 by Materials Project

description: NiC2H4(NS2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NiC2H4(NS2)2 clusters. Ni2+ is bonded in a square co-planar geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.21 Å) Ni–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.32 Å. There is one shorter (1.71 Å) and one longer (1.72 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and two S2- atoms. The C–N bond length is 1.32 Å. Both C–S bond lengths are 1.72 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom.
DOI: 10.17188/1738979
title: Materials Data on Nb2NiS4 by Materials Project

description: Nb2NiS4 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb2NiS4 sheet oriented in the (0, 0, 1) direction. Nb+3.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.36 Å) and three longer (2.41 Å) Nb–S bond lengths. Ni1+ is bonded to six equivalent S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Nb+3.50+ and three equivalent Ni1+ atoms to form a mixture of distorted corner and edge-sharing SNbNi3 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.
DOI: 10.17188/1738980
title: Materials Data on Ca2MnRuO6 by Materials Project

description: Ca2MnRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.69 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are two shorter (1.93 Å) and four longer (2.12 Å) Mn–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There is four shorter (1.97 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn2+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn2+, and one Ru6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Mn2+, and one Ru6+ atom to form distorted corner-sharing OCa2MnRu tetrahedra.
DOI: 10.17188/1738981
title: Materials Data on K2LiNdF6 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: 10.17188/1738982
title: Materials Data on OsRu by Materials Project

description: Ru(Os) crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Os2- is bonded to six equivalent Os2- and six equivalent Ru2+ atoms to form a mixture of face, edge, and corner-sharing OsOs6Ru6 cuboctahedra. All Os–Os bond lengths are 2.74 Å. All Os–Ru bond lengths are 2.69 Å. Ru2+ is bonded in a 6-coordinate geometry to six equivalent Os2- atoms.
DOI: 10.17188/1738983
title: Materials Data on Ti2MoW by Materials Project

description: Ti2WMo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2WMo ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one W and one Mo atom. The Ti–W bond length is 2.25 Å. The Ti–Mo bond length is 2.22 Å. W is bonded in a linear geometry to two equivalent Ti atoms. Mo is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1738984
title: Materials Data on LiBeNF4 by Materials Project

description: LiBeF3NF crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four monofluoroamine molecules and one LiBeF3 framework. In the LiBeF3 framework, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. There is two shorter (1.83 Å) and one longer (1.85 Å) Li–F bond length. Be2+ is bonded in a trigonal planar geometry to three F1- atoms. There is one shorter (1.47 Å) and two longer (1.48 Å) Be–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Be2+ atom.
DOI: 10.17188/1738985
title: Materials Data on Er10Mn13C18 by Materials Project

description: (Er5(Mn2C3)3)2Mn crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Er5(Mn2C3)3 framework. In the Er5(Mn2C3)3 framework, there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to eight C+3.11- atoms to form distorted ErC8 hexagonal bipyramids that share edges with two equivalent ErC8 hexagonal bipyramids, edges with four equivalent ErC6 pentagonal pyramids, and faces with four equivalent ErC8 hexagonal bipyramids. There are four shorter (2.45 Å) and four longer (2.60 Å) Er–C bond lengths. In the second Er3+ site, Er3+ is bonded to six equivalent C+3.11- atoms to form distorted ErC6 pentagonal pyramids that share corners with six equivalent ErC6 pentagonal pyramids and edges with six equivalent ErC8 hexagonal bipyramids. There are three shorter (2.56 Å) and three longer (2.64 Å) Er–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.87 Å) and one longer (2.06 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Er3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CEr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 4–69°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Er3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.39 Å.
DOI: 10.17188/1738986
title: Materials Data on KMg6Ti by Materials Project

description: KMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent TiMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Ti2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with four equivalent MgK2Mg8Ti2 cuboctahedra, and faces with four equivalent TiMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.35–3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Ti atoms to form distorted MgK2Mg8Ti2 cuboctahedra that share corners with twelve equivalent MgK2Mg8Ti2 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with six equivalent MgK2Mg8Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.30 Å. There are one shorter (3.34 Å) and one longer (3.37 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.08 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. Both Mg–Ti bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. Both Mg–Ti bond lengths are 3.10 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with four equivalent MgK2Mg8Ti2 cuboctahedra.
DOI: 10.17188/1738988
title: Materials Data on KHgBr3O by Materials Project

description: KHgOBr3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K is bonded in a distorted bent 120 degrees geometry to two equivalent O and five Br atoms. Both K–O bond lengths are 2.63 Å. There are a spread of K–Br bond distances ranging from 3.50–3.66 Å. Hg is bonded in a rectangular see-saw-like geometry to four Br atoms. There are two shorter (2.51 Å) and two longer (3.16 Å) Hg–Br bond lengths. O is bonded in a trigonal planar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.79 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Hg atom. In the second Br site, Br is bonded in a 1-coordinate geometry to three equivalent K and one Hg atom. In the third Br site, Br is bonded in a distorted single-bond geometry to two equivalent Hg and one O atom.
DOI: 10.17188/1738989
title: Materials Data on CaMg5 by Materials Project

description: CaMg5 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgCa3Mg9 cuboctahedra. All Ca–Ca bond lengths are 3.30 Å. All Ca–Mg bond lengths are 3.47 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form MgCa3Mg9 cuboctahedra that share corners with eighteen MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgCa3Mg9 cuboctahedra. There are three shorter (3.27 Å) and six longer (3.30 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with eighteen MgCa3Mg9 cuboctahedra, a faceface with one CaCa6Mg6 cuboctahedra, and faces with nineteen MgCa3Mg9 cuboctahedra. There are three shorter (3.29 Å) and six longer (3.30 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCa3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgCa3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.30 Å.
DOI: 10.17188/1738990
title: Materials Data on LiZr2Ru by Materials Project

description: LiZr2Ru crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiZr2Ru ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Zr atoms. Both Li–Zr bond lengths are 3.02 Å. Zr is bonded in a linear geometry to one Li and one Ru atom. The Zr–Ru bond length is 2.22 Å. Ru is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1738991
title: Materials Data on Ba3Ta3N5 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: 10.17188/1738992
title: Materials Data on Al2O3 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: 10.17188/1738994
title: Materials Data on MnZn2Si(HO3)2 by Materials Project

description: MnZn2Si(HO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Mn–O bond distances ranging from 2.18–2.34 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Zn–O bond distances ranging from 1.96–2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with seven ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mn2+, one Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mn2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Zn2+, and one Si4+ atom.