cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270662
title: Materials Data on Na4Al3Ge3BrO12 by Materials Project

description: Na4Al3Ge3O12Br crystallizes in the cubic P-43n space group. The structure is three-dimensional. Na1+ is bonded to three equivalent O2- and one Br1- atom to form NaBrO3 tetrahedra that share corners with three equivalent NaBrO3 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent GeO4 tetrahedra. All Na–O bond lengths are 2.35 Å. The Na–Br bond length is 2.89 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent NaBrO3 tetrahedra and corners with four equivalent GeO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent NaBrO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Ge–O bond lengths are 1.76 Å. O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Ge4+ atom. Br1- is bonded in a tetrahedral geometry to four equivalent Na1+ atoms.
DOI: 10.17188/1270663
title: Materials Data on La2Si(IO2)2 by Materials Project

description: La2Si(O2I)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one La2Si(O2I)2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to five O2- and three I1- atoms. There are a spread of La–O bond distances ranging from 2.40–2.64 Å. There are a spread of La–I bond distances ranging from 3.34–3.38 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five O2- and three I1- atoms. There are a spread of La–O bond distances ranging from 2.39–2.65 Å. There are a spread of La–I bond distances ranging from 3.33–3.38 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- and two I1- atoms. There are a spread of La–O bond distances ranging from 2.38–3.05 Å. There are one shorter (3.29 Å) and one longer (3.47 Å) La–I bond lengths. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- and two I1- atoms. There are a spread of La–O bond distances ranging from 2.38–3.05 Å. There are one shorter (3.29 Å) and one longer (3.48 Å) La–I bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms.
DOI: 10.17188/1270664
title: Materials Data on PS2N3(Cl2O)2 by Materials Project

description: PCl2N3S2(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphonous dichloride molecules and four N3S2(OCl)2 clusters. In each N3S2(OCl)2 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.55 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.56 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two N+2.33+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.07 Å. In the second S2- site, S2- is bonded to two N+2.33+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1270665
title: Materials Data on VBiO4 (SG:60) 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: 10.17188/1270666
title: Materials Data on SiO2 by Materials Project

description: SiO2 is beta Tridymite structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1270667
title: Materials Data on ScF3 by Materials Project

description: ScF3 is alpha Rhenium trioxide structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Sc–F bond lengths are 2.04 Å. F1- is bonded in a linear geometry to two equivalent Sc3+ atoms.
DOI: 10.17188/1270668
title: Materials Data on Tl2BiP2S7 by Materials Project

description: Tl2BiP2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.23–3.70 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.94 Å. Bi2+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent BiS7 pentagonal bipyramids, a cornercorner with one PS4 tetrahedra, and edges with two equivalent PS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.78–3.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.06 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one BiS7 pentagonal bipyramid and edges with two equivalent BiS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Tl1+, one Bi2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+, one Bi2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Bi2+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi2+, and one P5+ atom.
DOI: 10.17188/1270669
title: Materials Data on Cu2H3ClO3 by Materials Project

description: Cu2(OH)3Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cu2(OH)3Cl sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are four shorter (2.03 Å) and one longer (2.61 Å) Cu–O bond lengths. The Cu–Cl bond length is 2.63 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one H1+ atom to form a mixture of distorted corner and edge-sharing OCu3H tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Cu2+ and one H1+ atom. Cl1- is bonded in a 1-coordinate geometry to three Cu2+ atoms.
DOI: 10.17188/1270670
title: Materials Data on Rb2TeH6SO10 by Materials Project

description: Rb2H6TeSO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.31 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.33 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one S6+ atom.
DOI: 10.17188/1270672
title: Materials Data on U(NiGe)2 by Materials Project

description: UNi2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All U–Ni bond lengths are 3.18 Å. All U–Ge bond lengths are 3.12 Å. Ni is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.36 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.47 Å.
DOI: 10.17188/1270675
title: Materials Data on KLi3PbO4 by Materials Project

description: KLi3PbO4 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.01 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with two equivalent PbO5 trigonal bipyramids, edges with two LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with three equivalent PbO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are two shorter (2.04 Å) and two longer (2.06 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with three equivalent PbO5 trigonal bipyramids, edges with two LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with eight LiO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Pb–O bond distances ranging from 2.10–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Li1+, and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Pb4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Li1+, and one Pb4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Pb4+ atom.
DOI: 10.17188/1270676
title: Materials Data on ErGeBiO5 by Materials Project

description: BiErGeO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with five equivalent GeO4 tetrahedra and edges with three equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.29–2.40 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent ErO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Ge4+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Bi3+ atoms to form edge-sharing OEr2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1270677
title: Materials Data on K2Zn6O7 by Materials Project

description: K2Zn6O7 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.11 Å. There are two 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 1.97–2.09 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.88–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and four Zn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and four Zn2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1270678
title: Materials Data on ScH24C3S3(N3O5)3 by Materials Project

description: Sc(SO4)3(CN3H6)3(H2O)3 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of eighteen guanidinium molecules; eighteen water molecules; and three Sc(SO4)3 ribbons oriented in the (0, 0, 1) direction. In each Sc(SO4)3 ribbon, there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Sc–O bond lengths are 2.11 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Sc–O bond lengths are 2.10 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S2- 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 bent 150 degrees geometry to one Sc3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1270679
title: Materials Data on P2RhClF6 by Materials Project

description: RhCl(PF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dichlororhodium;rhodium molecules and sixteen phosphorus trifluoride molecules.
DOI: 10.17188/1270680
title: Materials Data on KLiMnO2 (SG:12) 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: 10.17188/1270681
title: Materials Data on CsTa(PO4)2 by Materials Project

description: CsTa(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.49 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.96 Å) and four longer (1.99 Å) Ta–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ta5+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one P5+ atom.
DOI: 10.17188/1270682
title: Materials Data on IN2O4F5 by Materials Project

description: NONO3IF5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, two nitroxyl molecules, and two IF5 clusters. In each IF5 cluster, I5+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of I–F bond distances ranging from 1.86–1.95 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one I5+ atom.
DOI: 10.17188/1270683
title: Materials Data on YSiNO2 by Materials Project

description: YSiO2N crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.42 Å. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.40 Å. There are two shorter (2.30 Å) and four longer (2.61 Å) Y–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two N3- and two equivalent O2- atoms to form corner-sharing SiN2O2 tetrahedra. Both Si–N bond lengths are 1.71 Å. Both Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to two equivalent N3- and two equivalent O2- atoms to form corner-sharing SiN2O2 tetrahedra. Both Si–N bond lengths are 1.72 Å. Both Si–O bond lengths are 1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.