cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266750
title: Materials Data on Ba3Lu4O9 by Materials Project

description: Ba3Lu4O9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six LuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.36 Å. There are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.15 Å) and three longer (2.37 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.24 Å) Lu–O bond lengths. In the third Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.35 Å) Lu–O bond lengths. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.24 Å) Lu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form a mixture of distorted face and corner-sharing OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and three Lu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Lu3+ atoms.
DOI: 10.17188/1266751
title: Materials Data on Zn3(BO3)2 by Materials Project

description: Zn3(BO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.04 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one B3+ atom.
DOI: 10.17188/1266754
title: Materials Data on TlSbAu by Materials Project

description: AuTlSb is Marcasite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to three Tl1+ and three Sb3- atoms to form corner-sharing AuTl3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 53–79°. There are a spread of Au–Tl bond distances ranging from 2.99–3.06 Å. There are two shorter (2.78 Å) and one longer (2.83 Å) Au–Sb bond lengths. In the second Au2+ site, Au2+ is bonded to three Tl1+ and three Sb3- atoms to form corner-sharing AuTl3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 49–79°. There are a spread of Au–Tl bond distances ranging from 2.97–3.00 Å. There are a spread of Au–Sb bond distances ranging from 2.76–2.84 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Au2+ atoms. In the second Tl1+ site, Tl1+ is bonded in a distorted trigonal planar geometry to three Au2+ atoms. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 3-coordinate geometry to three Au2+ atoms. In the second Sb3- site, Sb3- is bonded in a 4-coordinate geometry to three Au2+ atoms.
DOI: 10.17188/1266755
title: Materials Data on In2Si2Pb2O9 by Materials Project

description: In2Pb2Si2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.29 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.57 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.86 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four InO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four InO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two In3+ and two equivalent Pb2+ atoms to form distorted corner-sharing OIn2Pb2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one Pb2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+, one Pb2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, two equivalent Pb2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Si4+ atom.
DOI: 10.17188/1266758
title: Materials Data on V2O5 by Materials Project

description: V2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of V–O bond distances ranging from 1.68–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.
DOI: 10.17188/1266759
title: Materials Data on AsS by Materials Project

description: SAs crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four tetraarsenic tetrasulfide molecules. there are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. In the second As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.26 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent As2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms.
DOI: 10.17188/1266760
title: Materials Data on Na2RuO4 by Materials Project

description: Na2RuO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent RuO5 trigonal bipyramids, edges with two NaO7 pentagonal bipyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.41–2.67 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.93 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent RuO5 trigonal bipyramids, edges with two NaO7 pentagonal bipyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.77 Å. There are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with four equivalent NaO7 pentagonal bipyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Ru–O bond distances ranging from 1.79–2.04 Å. In the second Ru6+ site, Ru6+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with four equivalent NaO7 pentagonal bipyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Ru–O bond distances ranging from 1.79–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one Ru6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ru6+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Ru6+ atoms. In the sixth O2- site, O2- is bonded to three Na1+ and two equivalent Ru6+ atoms to form a mixture of distorted edge and corner-sharing ONa3Ru2 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Ru6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ru6+ atom.
DOI: 10.17188/1266761
title: Materials Data on Mg9Si5 by Materials Project

description: Mg9Si5 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.67–2.79 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are one shorter (2.87 Å) and four longer (2.91 Å) Mg–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms.
DOI: 10.17188/1266762
title: Materials Data on CeNiSnH2 by Materials Project

description: CeNiSnH2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to six equivalent H atoms. All Ce–H bond lengths are 2.57 Å. Ni is bonded in a linear geometry to three equivalent Sn and two equivalent H atoms. All Ni–Sn bond lengths are 2.52 Å. Both Ni–H bond lengths are 1.62 Å. Sn is bonded in a distorted trigonal planar geometry to three equivalent Ni atoms. H is bonded in a 1-coordinate geometry to three equivalent Ce and one Ni atom.
DOI: 10.17188/1266763
title: Materials Data on Zn3Co2(CN)12 by Materials Project

description: Co2Zn3(CN)12 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six C+2.17+ atoms. All Co–C bond lengths are 1.87 Å. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Zn–N bond length. There are two inequivalent C+2.17+ sites. In the first C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ 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 linear geometry to one Zn2+ and one C+2.17+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Zn2+ and one C+2.17+ atom.
DOI: 10.17188/1266765
title: Materials Data on Na2NiH12(SO7)2 by Materials Project

description: Na2NiH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.01–2.16 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NaO5 trigonal bipyramids. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ni2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S6+ atom.
DOI: 10.17188/1266767
title: Materials Data on LiAl(SiO3)2 by Materials Project

description: LiAlSi2O6 is Esseneite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.56 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Al3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiAl2Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Al3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiAl2Si trigonal pyramids.
DOI: 10.17188/1266769
title: Materials Data on Nd12Ni6Sn by Materials Project

description: Nd12Ni6Sn crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd is bonded in a 3-coordinate geometry to four equivalent Ni and one Sn atom. There are a spread of Nd–Ni bond distances ranging from 2.75–3.67 Å. The Nd–Sn bond length is 3.61 Å. Ni is bonded in a 2-coordinate geometry to eight equivalent Nd and one Ni atom. The Ni–Ni bond length is 2.46 Å. Sn is bonded in a cuboctahedral geometry to twelve equivalent Nd atoms.
DOI: 10.17188/1266770
title: Materials Data on Ce3(CuSn)4 by Materials Project

description: Ce3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.24 Å) and two longer (3.25 Å) Ce–Cu bond lengths. There are two shorter (3.23 Å) and four longer (3.36 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded to six Sn atoms to form distorted edge-sharing CeSn6 octahedra. There are four shorter (3.11 Å) and two longer (3.24 Å) Ce–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Ce, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.56 Å. There are a spread of Cu–Sn bond distances ranging from 2.63–2.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Ce and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ce, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.
DOI: 10.17188/1266771
title: Materials Data on SrYbSi4N7 by Materials Project

description: SrYbSi4N7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sr2+ is bonded to twelve N3- atoms to form distorted SrN12 cuboctahedra that share corners with twelve equivalent SrN12 cuboctahedra, edges with twelve SiN4 tetrahedra, and faces with four equivalent YbN6 octahedra. There are a spread of Sr–N bond distances ranging from 2.92–3.16 Å. Yb3+ is bonded to six N3- atoms to form YbN6 octahedra that share corners with twelve SiN4 tetrahedra and faces with four equivalent SrN12 cuboctahedra. There are three shorter (2.33 Å) and three longer (2.37 Å) Yb–N bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YbN6 octahedra, corners with six equivalent SiN4 tetrahedra, and edges with three equivalent SrN12 cuboctahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.70 Å) and one longer (1.86 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YbN6 octahedra, corners with six SiN4 tetrahedra, and edges with three equivalent SrN12 cuboctahedra. The corner-sharing octahedra tilt angles range from 58–63°. There is three shorter (1.72 Å) and one longer (1.99 Å) Si–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one Yb3+, and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+, one Yb3+, and two Si4+ atoms.