cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1351501
title: Materials Data on Rb2MgSi5O12 by Materials Project

description: Rb2MgSi5O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.58 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.93–1.96 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Mg2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mg2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Si4+ atoms.
DOI: 10.17188/1351502
title: Materials Data on SrZrO3 by Materials Project

description: SrZrO3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.92 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.92 Å) Sr–O bond lengths. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are two shorter (2.11 Å) and four longer (2.12 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1351503
title: Materials Data on Sr2Si(S2O7)4 by Materials Project

description: Sr2Si(S2O7)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.00 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SO4 tetrahedra. There is four shorter (1.79 Å) and two longer (1.80 Å) Si–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.76 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one S6+ atom.
DOI: 10.17188/1351504
title: Materials Data on K2Sn by Materials Project

description: K2Sn is Fluorite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K is bonded to four equivalent Sn atoms to form a mixture of edge and corner-sharing KSn4 tetrahedra. There are three shorter (3.74 Å) and one longer (3.77 Å) K–Sn bond lengths. Sn is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1351505
title: Materials Data on Na8N3O by Materials Project

description: Na8N3O is Fluorite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to three equivalent N2- and one O2- atom to form a mixture of edge and corner-sharing NaN3O tetrahedra. All Na–N bond lengths are 2.53 Å. The Na–O bond length is 2.45 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms.
DOI: 10.17188/1351506
title: Materials Data on Sr2Ga2O5 by Materials Project

description: Sr2Ga2O5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.08 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SrO7 pentagonal bipyramids, corners with six GaO4 tetrahedra, and edges with two GaO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.51–2.68 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent SrO7 pentagonal bipyramids, corners with three equivalent GaO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent SrO7 pentagonal bipyramids, corners with three equivalent GaO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Sr2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms.
DOI: 10.17188/1351507
title: Materials Data on Zr2Ga(PO4)3 by Materials Project

description: GaZr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of six gallium molecules and one Zr2(PO4)3 framework. In the Zr2(PO4)3 framework, Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom.
DOI: 10.17188/1351508
title: Materials Data on Li4P2O7 by Materials Project

description: Li4P2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.86 Å) and two longer (1.89 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one OLi3O tetrahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one OLi3O tetrahedra and corners with five LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.56–2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with two OLi3O tetrahedra and an edgeedge with one OLi3P tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one O2- atom to form distorted OLi3O tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with four OLi3P tetrahedra. The O–O bond length is 1.50 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one P5+, and one O2- atom. In the sixth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with four OLi3O tetrahedra and an edgeedge with one OLi3P tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom.
DOI: 10.17188/1351509
title: Materials Data on CsNaICl by Materials Project

description: CsNaICl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing CsI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cs–I bond lengths are 3.79 Å. All Cs–Cl bond lengths are 3.37 Å. Na1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Na–I bond lengths are 3.37 Å. I1- is bonded to two equivalent Cs1+ and four equivalent Na1+ atoms to form a mixture of corner and edge-sharing ICs2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Cs1+ atoms.
DOI: 10.17188/1351510
title: Materials Data on ZnSiN2 by Materials Project

description: ZnSiN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four equivalent ZnN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.05–2.08 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent ZnN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Si4+ atoms to form corner-sharing NZn2Si2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Si4+ atoms to form corner-sharing NZn2Si2 tetrahedra.
DOI: 10.17188/1351511
title: Materials Data on SrGe(PO4)2 by Materials Project

description: SrGe(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.77 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.85–1.93 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ge4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ge4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom.
DOI: 10.17188/1351512
title: Materials Data on RbY(PO3)4 by Materials Project

description: RbY(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.42 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.46 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one P5+ atom.
DOI: 10.17188/1351513
title: Materials Data on P3Pd by Materials Project

description: PdP3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pd2+ is bonded to six equivalent P+0.67- atoms to form PdP6 octahedra that share corners with six equivalent PdP6 octahedra and corners with twelve equivalent PP2Pd2 tetrahedra. The corner-sharing octahedral tilt angles are 66°. All Pd–P bond lengths are 2.45 Å. P+0.67- is bonded to two equivalent Pd2+ and two equivalent P+0.67- atoms to form PP2Pd2 tetrahedra that share corners with four equivalent PdP6 octahedra, corners with ten equivalent PP2Pd2 tetrahedra, and an edgeedge with one PP2Pd2 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths.
DOI: 10.17188/1351514
title: Materials Data on NaLaSiO4 by Materials Project

description: NaLaSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.40–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.58 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.11 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.65 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.70 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.76 Å. There are three 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 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, two La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two La3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two La3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two La3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two La3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two La3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two La3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two La3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two La3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two La3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two La3+, and one Si4+ atom.
DOI: 10.17188/1351515
title: Materials Data on NaPO3 (SG: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: 10.17188/1351516
title: Materials Data on Si(GeN2)2 by Materials Project

description: SiGe2N4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ge4+ is bonded to six equivalent N3- atoms to form GeN6 octahedra that share corners with six equivalent SiN4 tetrahedra and edges with six equivalent GeN6 octahedra. All Ge–N bond lengths are 2.01 Å. Si4+ is bonded to four equivalent N3- atoms to form SiN4 tetrahedra that share corners with twelve equivalent GeN6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Si–N bond lengths are 1.81 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ge4+ and one Si4+ atom.