cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279623
title: Materials Data on Ca3SnN by Materials Project

description: SnNCa3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Ca3Sn framework. In the Ca3Sn framework, Ca is bonded in a linear geometry to two equivalent Sn atoms. Both Ca–Sn bond lengths are 2.95 Å. Sn is bonded to six equivalent Ca atoms to form corner-sharing SnCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1279624
title: Materials Data on Gd3Al7Ag2 by Materials Project

description: Gd3Ag2Al7 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Gd–Al bond distances ranging from 3.19–3.29 Å. In the second Gd site, Gd is bonded in a distorted hexagonal planar geometry to six equivalent Ag and twelve equivalent Al atoms. All Gd–Ag bond lengths are 3.22 Å. All Gd–Al bond lengths are 3.56 Å. Ag is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Al atoms. There are three shorter (2.71 Å) and three longer (2.78 Å) Ag–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to five Gd, two equivalent Ag, and five Al atoms. There are three shorter (2.74 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six equivalent Gd and six equivalent Al atoms to form edge-sharing AlGd6Al6 cuboctahedra.
DOI: 10.17188/1279625
title: Materials Data on Ag2WO4 by Materials Project

description: Ag2WO4 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.21 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.21 Å. There are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–3.12 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.92 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.73 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.33 Å) and two longer (2.38 Å) Ag–O bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.33 Å) and two longer (2.37 Å) Ag–O bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form a mixture of distorted corner and edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and three Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two W6+ and two Ag1+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two W6+ and three Ag1+ atoms.
DOI: 10.17188/1279626
title: Materials Data on Cs3Sc2Cl9 by Materials Project

description: Cs3Sc2Cl9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with four equivalent ScCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with four equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–27°. There are a spread of Cs–Cl bond distances ranging from 3.71–3.91 Å. Sc3+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and a faceface with one ScCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.63 Å) Sc–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1279627
title: Materials Data on K2Pt(CN)4 by Materials Project

description: K2Pt(CN)4 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.75–3.27 Å. Pt2+ is bonded in a distorted square co-planar geometry to four C2+ atoms. There is two shorter (1.98 Å) and two longer (2.00 Å) Pt–C bond length. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C2+ atom.
DOI: 10.17188/1279628
title: Materials Data on K2Be3Zn2F12 by Materials Project

description: K2Be3Zn2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.92–3.26 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.23 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.06 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.08 Å) Zn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Be2+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three K1+, one Be2+, and one Zn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Be2+, and one Zn2+ atom.
DOI: 10.17188/1279629
title: Materials Data on Mo2P2O11 (SG:62) 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: 10.17188/1279630
title: Materials Data on CeCu5Sn by Materials Project

description: CeCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.37 Å. There are two shorter (3.32 Å) and two longer (3.41 Å) Ce–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.55 Å. There are one shorter (2.78 Å) and one longer (2.81 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to three equivalent Ce, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.61 Å. Both Cu–Sn bond lengths are 2.83 Å. In the third Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Ce, five Cu, and three equivalent Sn atoms. The Cu–Cu bond length is 3.09 Å. There are one shorter (2.65 Å) and two longer (3.07 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, six Cu, and one Sn atom. The Cu–Sn bond length is 2.85 Å. Sn is bonded in a 1-coordinate geometry to four equivalent Ce and ten Cu atoms.
DOI: 10.17188/1279632
title: Materials Data on AlBiSeCl4 by Materials Project

description: AlBiSeCl4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiSe3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. Bi3+ is bonded to three equivalent Se2- and three Cl1- atoms to form BiSe3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and edges with three equivalent BiSe3Cl3 octahedra. There are a spread of Bi–Se bond distances ranging from 2.80–2.86 Å. There are a spread of Bi–Cl bond distances ranging from 3.05–3.23 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1279633
title: Materials Data on AsN9 by Materials Project

description: AsN9 is Theoretical Carbon Structure-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsN9 clusters. As5+ is bonded in a distorted T-shaped geometry to three N+0.56- atoms. There are a spread of As–N bond distances ranging from 1.94–1.96 Å. There are nine inequivalent N+0.56- sites. In the first N+0.56- site, N+0.56- is bonded in a bent 120 degrees geometry to one As5+ and one N+0.56- atom. The N–N bond length is 1.23 Å. In the second N+0.56- site, N+0.56- is bonded in a single-bond geometry to one N+0.56- atom. The N–N bond length is 1.15 Å. In the third N+0.56- site, N+0.56- is bonded in a linear geometry to two N+0.56- atoms. The N–N bond length is 1.15 Å. In the fourth N+0.56- site, N+0.56- is bonded in a single-bond geometry to one N+0.56- atom. The N–N bond length is 1.15 Å. In the fifth N+0.56- site, N+0.56- is bonded in a single-bond geometry to one N+0.56- atom. In the sixth N+0.56- site, N+0.56- is bonded in a distorted bent 120 degrees geometry to one As5+ and one N+0.56- atom. The N–N bond length is 1.23 Å. In the seventh N+0.56- site, N+0.56- is bonded in a linear geometry to two N+0.56- atoms. The N–N bond length is 1.23 Å. In the eighth N+0.56- site, N+0.56- is bonded in a distorted bent 120 degrees geometry to one As5+ and one N+0.56- atom. In the ninth N+0.56- site, N+0.56- is bonded in a linear geometry to two N+0.56- atoms.
DOI: 10.17188/1279634
title: Materials Data on La2GeI2 by Materials Project

description: La2GeI2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three La2GeI2 sheets oriented in the (0, 0, 1) direction. La is bonded to three equivalent Ge and three equivalent I atoms to form a mixture of edge and corner-sharing LaGe3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Ge bond lengths are 3.10 Å. All La–I bond lengths are 3.32 Å. Ge is bonded to six equivalent La atoms to form edge-sharing GeLa6 octahedra. I is bonded in a distorted T-shaped geometry to three equivalent La atoms.
DOI: 10.17188/1279635
title: Materials Data on Mo4O5 (SG:109) 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: 10.17188/1279636
title: Materials Data on Gd(SiPt)2 by Materials Project

description: GdPt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to eight Pt and eight Si atoms. There are four shorter (3.21 Å) and four longer (3.30 Å) Gd–Pt bond lengths. There are four shorter (3.21 Å) and four longer (3.23 Å) Gd–Si bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Gd and five Si atoms. There are one shorter (2.41 Å) and four longer (2.44 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded to four equivalent Gd and four equivalent Si atoms to form a mixture of distorted face and edge-sharing PtGd4Si4 tetrahedra. All Pt–Si bond lengths are 2.49 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Gd and five Pt atoms. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Gd and four equivalent Pt atoms.
DOI: 10.17188/1279637
title: Materials Data on Gd2AlCo2 by Materials Project

description: Gd2Co2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to six equivalent Co atoms. There are four shorter (2.91 Å) and two longer (2.97 Å) Gd–Co bond lengths. Co is bonded in a 9-coordinate geometry to six equivalent Gd, one Co, and two equivalent Al atoms. The Co–Co bond length is 2.51 Å. Both Co–Al bond lengths are 2.50 Å. Al is bonded in a 12-coordinate geometry to four equivalent Co atoms.
DOI: 10.17188/1279638
title: Materials Data on MnFeC5N6O (SG:62) 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: 10.17188/1279639
title: Materials Data on Pu2O3 by Materials Project

description: Pu2O3 is Spinel-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Pu3+ sites. In the first Pu3+ site, Pu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Pu–O bond distances ranging from 2.29–2.41 Å. In the second Pu3+ site, Pu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Pu–O bond distances ranging from 2.30–2.40 Å. In the third Pu3+ site, Pu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (2.34 Å) and two longer (2.35 Å) Pu–O bond lengths. In the fourth Pu3+ site, Pu3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Pu–O bond lengths are 2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra. In the second O2- site, O2- is bonded to four Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra. In the third O2- site, O2- is bonded to four Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra.
DOI: 10.17188/1279640
title: Materials Data on Fe4P2O9 (SG:14) 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: 10.17188/1279641
title: Materials Data on TaSe2 by Materials Project

description: TaSe2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of four TaSe2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1279642
title: Materials Data on KC2N3 by Materials Project

description: KC2N3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to seven N3- atoms to form a mixture of distorted edge and face-sharing KN7 pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.86–3.11 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms.
DOI: 10.17188/1279643
title: Materials Data on RbC2N3 by Materials Project

description: RbC2N3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 2.99–3.24 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one C4+ atom.
DOI: 10.17188/1279644
title: Materials Data on LiEu2Ge3 by Materials Project

description: LiEu2Ge3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to one Eu and five Ge atoms. The Li–Eu bond length is 3.38 Å. There are a spread of Li–Ge bond distances ranging from 2.72–2.88 Å. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Eu–Ge bond distances ranging from 3.01–3.24 Å. In the second Eu site, Eu is bonded in a 5-coordinate geometry to one Li and nine Ge atoms. There are a spread of Eu–Ge bond distances ranging from 3.21–3.43 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, five Eu, and two Ge atoms. There are one shorter (2.52 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Eu, and two Ge atoms. The Ge–Ge bond length is 2.64 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, five Eu, and two Ge atoms. The Ge–Ge bond length is 2.48 Å.
DOI: 10.17188/1279645
title: Materials Data on Cs2SiSe4 by Materials Project

description: Cs2SiSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–3.96 Å. Si4+ is bonded in a tetrahedral geometry to four Se+1.50- atoms. There are a spread of Si–Se bond distances ranging from 2.22–2.35 Å. There are three inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the second Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the third Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom.