cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653560
title: Materials Data on LiFe5P3O13 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: 10.17188/1653561
title: Materials Data on Li2Mn3CoO8 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: 10.17188/1653562
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.01 Å) and one longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.74–3.17 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are two shorter (2.91 Å) and one longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.74–3.18 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and six Si atoms. The Mg–Mg bond length is 3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.84–3.04 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to three Mg and eight Si atoms. Both Mg–Mg bond lengths are 2.91 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.15 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.98 Å. In the sixth Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Mg and seven Si atoms. Both Mg–Mg bond lengths are 2.91 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.08 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.51 Å) and two longer (2.91 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.52 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.91 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.70 Å) and one longer (2.97 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.55 Å) and one longer (2.92 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 2-coordinate geometry to five Mg and six Si atoms. Both Si–Si bond lengths are 2.91 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.
DOI: 10.17188/1653563
title: Materials Data on Li17Ni11O28 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: 10.17188/1653565
title: Materials Data on CoPH3O5 by Materials Project

description: CoPH3O5 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five equivalent PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.21 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are three 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 1.01 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one P5+ atom.
DOI: 10.17188/1653566
title: Materials Data on Cs by Materials Project

description: Cs is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Cs atoms to form a mixture of edge, corner, and face-sharing CsCs12 cuboctahedra. All Cs–Cs bond lengths are 5.46 Å.
DOI: 10.17188/1653567
title: Materials Data on Os(OF2)2 by Materials Project

description: Os(OF2)2 crystallizes in the hexagonal P6_1 space group. The structure is zero-dimensional and consists of six Os(OF2)2 clusters. Os8+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.71 Å) and one longer (1.72 Å) Os–O bond length. There are a spread of Os–F bond distances ranging from 1.89–1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Os8+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Os8+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os8+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os8+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Os8+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Os8+ atom.
DOI: 10.17188/1653568
title: Materials Data on TbHoHg2 by Materials Project

description: HoTbHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ho–Hg bond lengths are 3.23 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Tb–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Tb atoms.
DOI: 10.17188/1653569
title: Materials Data on RbCoBr3 by Materials Project

description: RbCoBr3 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six CoBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six CoBr6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rb–Br bond distances ranging from 3.69–4.02 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent Br1- atoms to form CoBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent CoBr6 octahedra. There are three shorter (2.57 Å) and three longer (2.59 Å) Co–Br bond lengths. In the second Co2+ site, Co2+ is bonded to six equivalent Br1- atoms to form CoBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent CoBr6 octahedra. All Co–Br bond lengths are 2.58 Å. In the third Co2+ site, Co2+ is bonded to six equivalent Br1- atoms to form CoBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent CoBr6 octahedra. There are three shorter (2.57 Å) and three longer (2.58 Å) Co–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms.
DOI: 10.17188/1653570
title: Materials Data on AlP3O10 by Materials Project

description: OAl(PO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two P atoms.
DOI: 10.17188/1653572
title: Materials Data on Y6Fe(SiS7)2 by Materials Project

description: Y6Fe(SiS7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.72–3.14 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–3.14 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.14 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–2.99 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.72–2.99 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.72–2.99 Å. Fe2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.52–2.54 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.
DOI: 10.17188/1653573
title: Materials Data on BaErO3 by Materials Project

description: BaErO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent ErO6 octahedra. All Ba–O bond lengths are 3.11 Å. Er is bonded to six equivalent O atoms to form ErO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.20 Å. O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Er atoms.
DOI: 10.17188/1653574
title: Materials Data on Li3VS3 by Materials Project

description: Li3VS3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.58 Å. V3+ is bonded to six equivalent S2- atoms to form face-sharing VS6 octahedra. All V–S bond lengths are 2.46 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent V3+ atoms.
DOI: 10.17188/1653575
title: Materials Data on Ca2AlSi2O7 by Materials Project

description: Ca2AlSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.82 Å. Al is bonded to four equivalent O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.80 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ca and two equivalent Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Al, and one Si atom. In the third O site, O is bonded to three equivalent Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra.
DOI: 10.17188/1653576
title: Materials Data on Li4Cr3CuO8 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: 10.17188/1653577
title: Materials Data on SrLaTaNiO6 by Materials Project

description: SrLaTaNiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent NiO6 octahedra. All Sr–O bond lengths are 2.83 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent NiO6 octahedra. All La–O bond lengths are 2.83 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent NiO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.98 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent TaO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ta5+, and one Ni2+ atom.
DOI: 10.17188/1653579
title: Materials Data on LiV3OF11 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: 10.17188/1653580
title: Materials Data on La3Se4Cl by Materials Project

description: La3Se4Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to five Se2- and two equivalent Cl1- atoms to form distorted edge-sharing LaSe5Cl2 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.88–3.09 Å. There are one shorter (2.84 Å) and one longer (3.01 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to seven Se2- and one Cl1- atom. There are a spread of La–Se bond distances ranging from 3.04–3.22 Å. The La–Cl bond length is 3.13 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to seven Se2- and one Cl1- atom. There are a spread of La–Se bond distances ranging from 3.01–3.30 Å. The La–Cl bond length is 3.11 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five La3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeLa5 square pyramids. In the second Se2- site, Se2- is bonded to five La3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeLa5 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.
DOI: 10.17188/1653581
title: Materials Data on Co6O5F7 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: 10.17188/1653584
title: Materials Data on Na2ZrSi6(WO5)3 by Materials Project

description: WNa2ZrW2Si6O15 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional and consists of four tungsten molecules and one Na2ZrW2Si6O15 framework. In the Na2ZrW2Si6O15 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.53 Å) and two longer (2.68 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. Zr2+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. W+3.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.76 Å) and one longer (2.78 Å) W–O bond lengths. There are three inequivalent Si+2.67+ sites. In the first Si+2.67+ site, Si+2.67+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si+2.67+ site, Si+2.67+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the third Si+2.67+ site, Si+2.67+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one W+3.33+ and two Si+2.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr2+, and one Si+2.67+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Zr2+, and one Si+2.67+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si+2.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+3.33+ and two Si+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr2+, and one Si+2.67+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si+2.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+3.33+ and two Si+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Si+2.67+ atoms.
DOI: 10.17188/1653585
title: Materials Data on Ti3Ni3(TeO8)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