cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687228
title: Materials Data on La4Se7S by Materials Project

description: La4Se7S crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to eight Se+1.14- and one S2- atom. There are a spread of La–Se bond distances ranging from 3.01–3.34 Å. The La–S bond length is 3.03 Å. In the second La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to seven Se+1.14- and two equivalent S2- atoms. There are a spread of La–Se bond distances ranging from 3.05–3.31 Å. There are one shorter (2.98 Å) and one longer (3.11 Å) La–S bond lengths. In the third La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to seven Se+1.14- and two equivalent S2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.30 Å. There are one shorter (2.97 Å) and one longer (3.21 Å) La–S bond lengths. In the fourth La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to nine Se+1.14- atoms. There are a spread of La–Se bond distances ranging from 3.03–3.30 Å. There are seven inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. The Se–Se bond length is 2.53 Å. In the second Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. The Se–Se bond length is 2.53 Å. In the third Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. In the fifth Se+1.14- site, Se+1.14- is bonded to five La+2.50+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SeLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids. In the sixth Se+1.14- site, Se+1.14- is bonded to five La+2.50+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SeLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids. In the seventh Se+1.14- site, Se+1.14- is bonded to five La+2.50+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids. S2- is bonded to five La+2.50+ atoms to form distorted SLa5 trigonal bipyramids that share corners with four equivalent SeLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids.
DOI: 10.17188/1687229
title: Materials Data on Na3FeS2(O4F)2 by Materials Project

description: Na3Fe(SO4)2F2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.44–2.56 Å. The Na–F bond length is 2.37 Å. In the second Na1+ site, Na1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form distorted NaO2F4 pentagonal pyramids that share corners with two equivalent FeO4F2 octahedra, corners with two equivalent SO4 tetrahedra, an edgeedge with one FeO4F2 octahedra, and edges with two equivalent NaO2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. Both Na–O bond lengths are 2.32 Å. There are two shorter (2.39 Å) and two longer (2.45 Å) Na–F bond lengths. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent NaO2F4 pentagonal pyramids, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO2F4 pentagonal pyramid. There are two shorter (2.04 Å) and two longer (2.05 Å) Fe–O bond lengths. Both Fe–F bond lengths are 1.95 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO4F2 octahedra and a cornercorner with one NaO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. F1- is bonded to three Na1+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing FNa3Fe tetrahedra.
DOI: 10.17188/1687230
title: Materials Data on Er2TlHg by Materials Project

description: Er2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Er–Hg bond lengths are 3.23 Å. All Er–Tl bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1687231
title: Materials Data on LiC2O5 by Materials Project

description: LiCO3CO2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one carbon dioxide molecule and one LiCO3 ribbon oriented in the (1, 0, 0) direction. In the LiCO3 ribbon, Li is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (1.86 Å) and one longer (2.51 Å) Li–O bond lengths. C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.18 Å. There are three inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Li atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one C atom. In the third O site, O is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1687232
title: Materials Data on LiNi2(PO3)5 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: 10.17188/1687233
title: Materials Data on Ca(GaN)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: 10.17188/1687234
title: Materials Data on K2RbTaCl6 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: 10.17188/1687235
title: Materials Data on Ge2SeN2 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: 10.17188/1687236
title: Materials Data on VCuO3 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: 10.17188/1687238
title: Materials Data on NiP4O11 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: 10.17188/1687239
title: Materials Data on Y(FeGe)6 by Materials Project

description: Y(FeGe)6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded to twelve Fe and eight Ge atoms to form distorted YFe12Ge8 hexagonal bipyramids that share corners with four equivalent YFe12Ge8 hexagonal bipyramids, faces with eight equivalent FeY2Fe4Ge6 cuboctahedra, and faces with four equivalent YFe12Ge8 hexagonal bipyramids. There are a spread of Y–Fe bond distances ranging from 3.24–3.28 Å. There are a spread of Y–Ge bond distances ranging from 2.82–2.98 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, four Fe, and six Ge atoms to form distorted FeY2Fe4Ge6 cuboctahedra that share corners with four equivalent FeY2Fe4Ge6 cuboctahedra, edges with two equivalent FeY2Fe4Ge6 cuboctahedra, faces with four equivalent FeY2Fe4Ge6 cuboctahedra, and faces with four equivalent YFe12Ge8 hexagonal bipyramids. There are two shorter (2.55 Å) and two longer (2.56 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.50–2.67 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, four Fe, and six Ge atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) Fe–Fe bond lengths. There are four shorter (2.51 Å) and two longer (2.66 Å) Fe–Ge bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, four Fe, and six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.47–2.67 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Y and six Fe atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to one Y and six Fe atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Y, six Fe, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Y and six Fe atoms. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to six Fe atoms.
DOI: 10.17188/1687240
title: Materials Data on Fe3SiN4 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: 10.17188/1687241
title: Materials Data on LiZrN2 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: 10.17188/1687242
title: Materials Data on Na2TePH3O11 by Materials Project

description: Na2PH3TeO11 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with three equivalent TeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are three shorter (2.45 Å) and three longer (2.49 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. Te is bonded to six O atoms to form TeO6 octahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is three shorter (1.93 Å) and three longer (1.94 Å) Te–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Te atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Na and three equivalent H atoms. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one P, and one H atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom.
DOI: 10.17188/1687243
title: Materials Data on Rb2PtC4(IN2)2 by Materials Project

description: Rb2PtC4(N2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to six N3- and three equivalent I1- atoms. There are a spread of Rb–N bond distances ranging from 3.17–3.61 Å. There are a spread of Rb–I bond distances ranging from 3.95–4.12 Å. Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent I1- atoms. All Pt–C bond lengths are 2.02 Å. Both Pt–I bond lengths are 2.73 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear 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 distorted single-bond geometry to three equivalent Rb1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+3.50+ atom. I1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Pt2- atom.
DOI: 10.17188/1687244
title: Materials Data on CoF3 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: 10.17188/1687245
title: Materials Data on CaSi4(NiO6)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: 10.17188/1687246
title: Materials Data on BaLuFe4O7 by Materials Project

description: BaLuFe4O7 crystallizes in the cubic F-43m 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, edges with twelve equivalent FeO4 tetrahedra, and faces with four equivalent LuO6 octahedra. All Ba–O bond lengths are 3.18 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra and faces with four equivalent BaO12 cuboctahedra. All Lu–O bond lengths are 2.20 Å. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LuO6 octahedra, corners with six equivalent FeO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.96 Å) and one longer (2.01 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Lu3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.
DOI: 10.17188/1687247
title: Materials Data on SN4O5 by Materials Project

description: N2NONSO4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four nitroxyl molecules, and four NSO4 clusters. In each NSO4 cluster, N3+ is bonded in a distorted bent 120 degrees geometry to one S2- and one O2- atom. The N–S bond length is 2.10 Å. The N–O bond length is 1.17 Å. S2- is bonded in a distorted trigonal pyramidal geometry to one N3+ and three O2- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1687248
title: Materials Data on Na2NdCuCl6 by Materials Project

description: (Na)2NdCuCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NdCuCl6 framework. In the NdCuCl6 framework, Nd3+ is bonded to six equivalent Cl1- atoms to form NdCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Cl bond lengths are 2.71 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent NdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to one Nd3+ and one Cu1+ atom.
DOI: 10.17188/1687249
title: Materials Data on Zr9Re4P by Materials Project

description: Zr9Re4P crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to four Re and one P atom. There are a spread of Zr–Re bond distances ranging from 2.95–3.11 Å. The Zr–P bond length is 2.69 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent Re and one P atom. Both Zr–Re bond lengths are 2.93 Å. The Zr–P bond length is 3.02 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Zr and four Re atoms to form distorted ReZr8Re4 cuboctahedra that share corners with four equivalent ReZr8Re4 cuboctahedra and faces with eight ReZr6Re6 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.76 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Zr and six equivalent Re atoms to form face-sharing ReZr6Re6 cuboctahedra. P is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1687252
title: Materials Data on Sm(Ge2Rh3)2 by Materials Project

description: Sm(Rh3Ge2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to six equivalent Rh and six equivalent Ge atoms to form face-sharing SmGe6Rh6 cuboctahedra. All Sm–Rh bond lengths are 3.17 Å. All Sm–Ge bond lengths are 3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.50 Å) and four longer (2.57 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Sm and four Ge atoms. There are two shorter (2.49 Å) and two longer (2.56 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Rh atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Sm and six Rh atoms.
DOI: 10.17188/1687253
title: Materials Data on B9N by Materials Project

description: (B)18N2 crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two ammonia molecules and eighteen boron, metallic molecules.
DOI: 10.17188/1687255
title: Materials Data on ZrSO6 by Materials Project

description: ZrSO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.20 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.47 Å) and three longer (1.48 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.52 Å.
DOI: 10.17188/1687256
title: Materials Data on HoAsPt by Materials Project

description: HoPtAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing HoAs6Pt6 cuboctahedra. All Ho–Pt bond lengths are 3.24 Å. All Ho–As bond lengths are 3.06 Å. In the second Ho3+ site, Ho3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing HoAs6Pt6 cuboctahedra. All Ho–Pt bond lengths are 3.04 Å. All Ho–As bond lengths are 3.23 Å. Pt2- is bonded in a 9-coordinate geometry to six Ho3+ and three equivalent As1- atoms. All Pt–As bond lengths are 2.49 Å. As1- is bonded in a 9-coordinate geometry to six Ho3+ and three equivalent Pt2- atoms.
DOI: 10.17188/1687257
title: Materials Data on Ti2O 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: 10.17188/1687258
title: Materials Data on Sr4Zn3Si5 by Materials Project

description: Sr4Zn3Si5 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to three equivalent Zn and nine Si atoms to form a mixture of face and edge-sharing SrZn3Si9 cuboctahedra. All Sr–Zn bond lengths are 3.33 Å. There are three shorter (3.36 Å) and six longer (3.38 Å) Sr–Si bond lengths. In the second Sr site, Sr is bonded to six Zn and six Si atoms to form a mixture of face and edge-sharing SrZn6Si6 cuboctahedra. There are three shorter (3.36 Å) and three longer (3.37 Å) Sr–Zn bond lengths. There are three shorter (3.35 Å) and three longer (3.36 Å) Sr–Si bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Si atoms. All Zn–Si bond lengths are 2.46 Å. In the second Zn site, Zn is bonded in a distorted trigonal planar geometry to six Sr and three equivalent Si atoms. All Zn–Si bond lengths are 2.46 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a distorted trigonal planar geometry to six Sr and three equivalent Zn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms. All Si–Si bond lengths are 2.46 Å. In the third Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Zn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms.