cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705753
title: Materials Data on LaGa2Co3 by Materials Project

description: LaCo3Ga2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a hexagonal planar geometry to six Co and twelve Ga atoms. All La–Co bond lengths are 2.89 Å. There are four shorter (3.46 Å) and eight longer (3.48 Å) La–Ga bond lengths. In the second La site, La is bonded in a 12-coordinate geometry to twelve Co and six Ga atoms. There are a spread of La–Co bond distances ranging from 3.09–3.29 Å. There are a spread of La–Ga bond distances ranging from 3.14–3.16 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four equivalent La, four equivalent Co, and four equivalent Ga atoms to form a mixture of corner and face-sharing CoLa4Ga4Co4 cuboctahedra. All Co–Co bond lengths are 2.54 Å. All Co–Ga bond lengths are 2.58 Å. In the second Co site, Co is bonded to four equivalent La, four Co, and four equivalent Ga atoms to form a mixture of corner and face-sharing CoLa4Ga4Co4 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Co–Co bond lengths. All Co–Ga bond lengths are 2.57 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to three La, two equivalent Co, and four equivalent Ga atoms. All Co–Ga bond lengths are 2.44 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to three La, two Co, and four Ga atoms. All Co–Ga bond lengths are 2.44 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four La, six Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.88 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four La, six Co, and two Ga atoms. The Ga–Ga bond length is 2.90 Å.
DOI: 10.17188/1705754
title: Materials Data on NaBeSi3O8 by Materials Project

description: NaBeSi3O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.91 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There is two shorter (1.59 Å) and two longer (1.67 Å) Be–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Be, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Na atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Be, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to two equivalent Be and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.
DOI: 10.17188/1705755
title: Materials Data on BaMnO3 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: 10.17188/1705756
title: Materials Data on ZnNi4O5 by Materials Project

description: Ni4ZnO5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–O bond distances ranging from 2.11–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one ZnO6 octahedra, and edges with eleven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.11 Å) and four longer (2.12 Å) Ni–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent NiO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.12 Å) and four longer (2.15 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni2+ atoms to form a mixture of corner and edge-sharing ONi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to four Ni2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four equivalent Ni2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1705757
title: Materials Data on Y(SiPt)2 by Materials Project

description: Y(PtSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight Pt and eight Si atoms. There are four shorter (3.21 Å) and four longer (3.27 Å) Y–Pt bond lengths. There are four shorter (3.17 Å) and four longer (3.24 Å) Y–Si bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Y and four equivalent Si atoms to form distorted PtY4Si4 tetrahedra that share corners with twelve equivalent SiY4Pt4 tetrahedra, edges with two equivalent SiY4Pt4 tetrahedra, edges with four equivalent PtY4Si4 tetrahedra, and faces with four equivalent PtY4Si4 tetrahedra. All Pt–Si bond lengths are 2.50 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Y and five Si atoms. There are one shorter (2.38 Å) and four longer (2.43 Å) Pt–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Y and four equivalent Pt atoms to form distorted SiY4Pt4 tetrahedra that share corners with twelve equivalent PtY4Si4 tetrahedra, edges with two equivalent PtY4Si4 tetrahedra, edges with four equivalent SiY4Pt4 tetrahedra, and faces with four equivalent SiY4Pt4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Y and five Pt atoms.
DOI: 10.17188/1705758
title: Materials Data on Tm2InAu2 by Materials Project

description: Tm2Au2In crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to six Au and two equivalent In atoms. There are a spread of Tm–Au bond distances ranging from 3.00–3.02 Å. Both Tm–In bond lengths are 3.13 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six equivalent Tm atoms. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Tm atoms. In is bonded in a rectangular see-saw-like geometry to four equivalent Tm atoms.
DOI: 10.17188/1705759
title: Materials Data on PuP2CO7 by Materials Project

description: PuCP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Pu6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pu–O bond distances ranging from 1.82–2.39 Å. C2- is bonded in a bent 150 degrees geometry to two P5+ atoms. There is one shorter (1.75 Å) and one longer (1.76 Å) C–P bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is two shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pu6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pu6+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pu6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Pu6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Pu6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pu6+ and one P5+ atom.
DOI: 10.17188/1705761
title: Materials Data on TaVCu by Materials Project

description: TaVCu crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, six equivalent V, and six equivalent Cu atoms. There are two shorter (3.04 Å) and two longer (3.07 Å) Ta–Ta bond lengths. There are two shorter (2.93 Å) and four longer (2.95 Å) Ta–V bond lengths. There are four shorter (2.84 Å) and two longer (3.01 Å) Ta–Cu bond lengths. V is bonded to six equivalent Ta, two equivalent V, and four equivalent Cu atoms to form distorted VTa6V2Cu4 cuboctahedra that share corners with eight equivalent CuTa6V4Cu2 cuboctahedra, corners with ten equivalent VTa6V2Cu4 cuboctahedra, edges with six equivalent VTa6V2Cu4 cuboctahedra, faces with six equivalent VTa6V2Cu4 cuboctahedra, and faces with twelve equivalent CuTa6V4Cu2 cuboctahedra. Both V–V bond lengths are 2.40 Å. All V–Cu bond lengths are 2.51 Å. Cu is bonded to six equivalent Ta, four equivalent V, and two equivalent Cu atoms to form CuTa6V4Cu2 cuboctahedra that share corners with eight equivalent VTa6V2Cu4 cuboctahedra, corners with ten equivalent CuTa6V4Cu2 cuboctahedra, edges with six equivalent CuTa6V4Cu2 cuboctahedra, faces with six equivalent CuTa6V4Cu2 cuboctahedra, and faces with twelve equivalent VTa6V2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.53 Å.
DOI: 10.17188/1705762
title: Materials Data on Dy(CoGe)6 by Materials Project

description: Dy(CoGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Co and eight Ge atoms to form distorted DyCo12Ge8 hexagonal bipyramids that share faces with twenty-four equivalent CoDy2Co4Ge6 cuboctahedra and faces with six equivalent DyCo12Ge8 hexagonal bipyramids. All Dy–Co bond lengths are 3.22 Å. There are two shorter (2.72 Å) and six longer (2.94 Å) Dy–Ge bond lengths. Co is bonded to two equivalent Dy, four equivalent Co, and six Ge atoms to form distorted CoDy2Co4Ge6 cuboctahedra that share corners with fourteen equivalent CoDy2Co4Ge6 cuboctahedra, edges with seven equivalent CoDy2Co4Ge6 cuboctahedra, faces with nine equivalent CoDy2Co4Ge6 cuboctahedra, and faces with four equivalent DyCo12Ge8 hexagonal bipyramids. All Co–Co bond lengths are 2.54 Å. There are a spread of Co–Ge bond distances ranging from 2.45–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Co atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Co atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Dy, six equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.44 Å.
DOI: 10.17188/1705763
title: Materials Data on VH24(C2N)4 by Materials Project

description: VH24(C2N)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four tetrakis(dimethylamino)vanadium molecules.
DOI: 10.17188/1705764
title: Materials Data on Yb3(Co2Sn)4 by Materials Project

description: Yb3(Co2Sn)4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Yb–Co bond distances ranging from 3.08–3.54 Å. There are a spread of Yb–Sn bond distances ranging from 3.17–3.26 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four equivalent Yb, four Co, and four Sn atoms. There are a spread of Co–Co bond distances ranging from 2.46–2.58 Å. There are a spread of Co–Sn bond distances ranging from 2.69–2.83 Å. In the second Co site, Co is bonded to two equivalent Yb, seven Co, and three equivalent Sn atoms to form distorted CoYb2Co7Sn3 cuboctahedra that share corners with four equivalent CoYb2Co7Sn3 cuboctahedra, corners with five equivalent SnYb4Co8 cuboctahedra, faces with six equivalent SnYb4Co8 cuboctahedra, and faces with eight CoYb2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.57 Å. There are two shorter (2.66 Å) and one longer (2.68 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a 10-coordinate geometry to six equivalent Yb and four Sn atoms. There are three shorter (2.50 Å) and one longer (2.56 Å) Co–Sn bond lengths. In the fourth Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent SnYb4Co8 cuboctahedra, faces with six equivalent SnYb4Co8 cuboctahedra, and faces with eight CoYb2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.71 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Yb and eight Co atoms to form distorted SnYb4Co8 cuboctahedra that share corners with four equivalent SnYb4Co8 cuboctahedra, corners with six CoYb2Co7Sn3 cuboctahedra, faces with eight CoYb2Co7Sn3 cuboctahedra, and faces with eight equivalent SnYb4Co8 cuboctahedra. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Yb and four Co atoms.
DOI: 10.17188/1705767
title: Materials Data on Y3AlNi8 by Materials Project

description: Y3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to nine Ni and three equivalent Al atoms to form YAl3Ni9 cuboctahedra that share corners with three equivalent NiY3Al3Ni6 cuboctahedra, corners with three equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent YAl3Ni9 cuboctahedra, edges with three equivalent AlY5Ni3 hexagonal bipyramids, and faces with five NiY3Al3Ni6 cuboctahedra. There are six shorter (2.67 Å) and three longer (2.93 Å) Y–Ni bond lengths. All Y–Al bond lengths are 2.93 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to twelve Ni and one Al atom. There are a spread of Y–Ni bond distances ranging from 2.80–3.07 Å. The Y–Al bond length is 3.36 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Y and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.65 Å. In the second Ni site, Ni is bonded to three equivalent Y, six equivalent Ni, and three equivalent Al atoms to form NiY3Al3Ni6 cuboctahedra that share corners with three equivalent YAl3Ni9 cuboctahedra, corners with six equivalent NiY6Ni6 cuboctahedra, corners with three equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent NiY3Al3Ni6 cuboctahedra, edges with three equivalent AlY5Ni3 hexagonal bipyramids, and faces with three equivalent YAl3Ni9 cuboctahedra. All Ni–Al bond lengths are 2.93 Å. In the third Ni site, Ni is bonded to six equivalent Y and six equivalent Ni atoms to form NiY6Ni6 cuboctahedra that share corners with six equivalent NiY3Al3Ni6 cuboctahedra, corners with six equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent NiY6Ni6 cuboctahedra, and faces with two equivalent YAl3Ni9 cuboctahedra. Al is bonded to five Y and three equivalent Ni atoms to form distorted AlY5Ni3 hexagonal bipyramids that share corners with three equivalent YAl3Ni9 cuboctahedra, corners with nine NiY3Al3Ni6 cuboctahedra, edges with three equivalent YAl3Ni9 cuboctahedra, edges with three equivalent NiY3Al3Ni6 cuboctahedra, and edges with six equivalent AlY5Ni3 hexagonal bipyramids.
DOI: 10.17188/1705769
title: Materials Data on Np2Se5 by Materials Project

description: Np2Se5 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Np5+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Np–Se bond distances ranging from 2.93–3.08 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Np5+ and two equivalent Se2- atoms. There are one shorter (2.67 Å) and one longer (2.79 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded to four equivalent Np5+ atoms to form distorted corner-sharing SeNp4 trigonal pyramids.
DOI: 10.17188/1705770
title: Materials Data on Al(VS2)4 by Materials Project

description: Al(VS2)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. V+3.25+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six equivalent VS6 octahedra. There are three shorter (2.30 Å) and three longer (2.55 Å) V–S bond lengths. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with twelve equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Al–S bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent V+3.25+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlV3 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V+3.25+ atoms.
DOI: 10.17188/1705771
title: Materials Data on Dy2Te3 by Materials Project

description: Dy2Te3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Dy–Te bond distances ranging from 3.08–3.11 Å. In the second Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.08 Å) and two longer (3.09 Å) Dy–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Dy3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Dy3+ atoms.
DOI: 10.17188/1705772
title: Materials Data on Li4Ti2Mn3(Fe2O9)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: 10.17188/1705774
title: Materials Data on Si3NCl9 by Materials Project

description: Si3NCl9 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Si3NCl9 clusters. In one of the Si3NCl9 clusters, there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. All Si–Cl bond lengths are 2.04 Å. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. There are two shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. In the third Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. All Si–Cl bond lengths are 2.04 Å. N3- is bonded in a trigonal planar geometry to three Si4+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In one of the Si3NCl9 clusters, there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. All Si–Cl bond lengths are 2.04 Å. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. All Si–Cl bond lengths are 2.04 Å. In the third Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. All Si–Cl bond lengths are 2.04 Å. N3- is bonded in a trigonal planar geometry to three Si4+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.