cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1330160
title: Materials Data on Ba3AsN by Materials Project

description: AsNBa3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Ba–As bond lengths are 3.88 Å. Both Ba–N bond lengths are 2.74 Å. As3- is bonded to twelve equivalent Ba2+ atoms to form AsBa12 cuboctahedra that share corners with twelve equivalent AsBa12 cuboctahedra, faces with six equivalent AsBa12 cuboctahedra, and faces with eight equivalent NBa6 octahedra. N3- is bonded to six equivalent Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent NBa6 octahedra and faces with eight equivalent AsBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330161
title: Materials Data on Ca3Bi2 by Materials Project

description: Ca3Bi2 is High-temperature superconductor-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one bismuth molecule and one Ca3Bi framework. In the Ca3Bi framework, Ca is bonded in a linear geometry to two equivalent Bi atoms. Both Ca–Bi bond lengths are 2.94 Å. Bi is bonded to six equivalent Ca atoms to form corner-sharing BiCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330162
title: Materials Data on Ba3Bi2 by Materials Project

description: Ba3BiBi is High-temperature superconductor-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one bismuth molecule and one Ba3Bi framework. In the Ba3Bi framework, Ba is bonded in a linear geometry to two equivalent Bi atoms. Both Ba–Bi bond lengths are 3.31 Å. Bi is bonded to six equivalent Ba atoms to form corner-sharing BiBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330163
title: Materials Data on Ba3SbP by Materials Project

description: Ba3PSb is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one antimony molecule and one Ba3P framework. In the Ba3P framework, Ba2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Ba–P bond lengths are 3.06 Å. P3- is bonded to six equivalent Ba2+ atoms to form corner-sharing PBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330164
title: Materials Data on Ca3SbAs by Materials Project

description: Ca3SbAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Ca3Sb framework. In the Ca3Sb framework, Ca2+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Ca–Sb bond lengths are 2.88 Å. Sb3- is bonded to six equivalent Ca2+ atoms to form corner-sharing SbCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330165
title: Materials Data on Li3Ti2(GeO4)3 by Materials Project

description: Li3Ti2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.35 Å) and four longer (2.49 Å) Li–O bond lengths. Ti is bonded to six equivalent O atoms to form TiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ti–O bond lengths are 1.96 Å. Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ge–O bond lengths are 1.77 Å. O is bonded to two equivalent Li, one Ti, and one Ge atom to form a mixture of distorted edge and corner-sharing OLi2TiGe trigonal pyramids.
DOI: 10.17188/1330166
title: Materials Data on Sn4SF6 by Materials Project

description: Sn4SF6 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Sn4SF6 sheet oriented in the (-1, 0, 1) direction. there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to one S2- and three F1- atoms. The Sn–S bond length is 2.60 Å. There are one shorter (2.17 Å) and two longer (2.35 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to one S2- and four F1- atoms. The Sn–S bond length is 3.00 Å. There are a spread of Sn–F bond distances ranging from 2.17–2.58 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.17–2.56 Å. In the fourth Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to one S2- and four F1- atoms. The Sn–S bond length is 2.57 Å. There are a spread of Sn–F bond distances ranging from 2.22–2.66 Å. S2- is bonded in a 2-coordinate geometry to three Sn2+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Sn2+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Sn2+ atoms.
DOI: 10.17188/1330167
title: Materials Data on Sn5(S2Cl)2 by Materials Project

description: Sn5(S2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted trigonal pyramidal geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.69–3.01 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.58–3.21 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.58–3.15 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to two S2- and two Cl1- atoms. There are one shorter (2.67 Å) and one longer (2.88 Å) Sn–S bond lengths. There are one shorter (2.63 Å) and one longer (3.08 Å) Sn–Cl bond lengths. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to two S2- and two Cl1- atoms. There are one shorter (2.67 Å) and one longer (2.90 Å) Sn–S bond lengths. There are one shorter (2.64 Å) and one longer (3.06 Å) Sn–Cl bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four Sn2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Sn2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Sn2+ atoms.
DOI: 10.17188/1330168
title: Materials Data on LiTi2P2O9 by Materials Project

description: LiTi2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.74 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.89–2.13 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 2.00–2.09 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 corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–51°. There is three shorter (1.53 Å) and one longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ti+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti+3.50+ and one P5+ atom.
DOI: 10.17188/1330169
title: Materials Data on Na3Co2(GeO4)3 by Materials Project

description: Na3Co2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.38 Å) and four longer (2.49 Å) Na–O bond lengths. Co is bonded to six equivalent O atoms to form CoO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Co–O bond lengths are 1.89 Å. Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ge–O bond lengths are 1.79 Å. O is bonded to two equivalent Na, one Co, and one Ge atom to form a mixture of distorted edge and corner-sharing ONa2CoGe trigonal pyramids.
DOI: 10.17188/1330170
title: Materials Data on Li3Ge3(MoO6)2 by Materials Project

description: Li3Ge3(MoO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.53 Å) Li–O bond lengths. Mo+4.50+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Mo–O bond lengths are 2.02 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge–O bond lengths are 1.77 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mo+4.50+, and one Ge4+ atom.
DOI: 10.17188/1330171
title: Materials Data on Li3Ni2(GeO4)3 by Materials Project

description: Li3Ni2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.27 Å) and four longer (2.39 Å) Li–O bond lengths. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ni–O bond lengths are 1.88 Å. Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ge–O bond lengths are 1.78 Å. O is bonded to two equivalent Li, one Ni, and one Ge atom to form a mixture of distorted edge and corner-sharing OLi2NiGe trigonal pyramids.
DOI: 10.17188/1330172
title: Materials Data on Na3Ge3(MoO6)2 by Materials Project

description: Na3Ge3(MoO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.64 Å) Na–O bond lengths. Mo+4.50+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Mo–O bond lengths are 2.03 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mo+4.50+, and one Ge4+ atom.
DOI: 10.17188/1330377
title: Materials Data on Li3Co2(GeO4)3 by Materials Project

description: Li3Co2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.28 Å) and four longer (2.41 Å) Li–O bond lengths. Co is bonded to six equivalent O atoms to form CoO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Co–O bond lengths are 1.87 Å. Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ge–O bond lengths are 1.78 Å. O is bonded to two equivalent Li, one Co, and one Ge atom to form a mixture of distorted edge and corner-sharing OLi2CoGe trigonal pyramids.
DOI: 10.17188/1330378
title: Materials Data on Na3Ni2(GeO4)3 by Materials Project

description: Na3Ni2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.37 Å) and four longer (2.50 Å) Na–O bond lengths. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ni–O bond lengths are 1.90 Å. Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ge–O bond lengths are 1.79 Å. O is bonded to two equivalent Na, one Ni, and one Ge atom to form a mixture of distorted corner and edge-sharing ONa2NiGe trigonal pyramids.
DOI: 10.17188/1330380
title: Materials Data on Na3Mn2(GeO4)3 by Materials Project

description: Na3Mn2(GeO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.53 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Mn–O bond lengths are 1.94 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Mn–O bond lengths are 1.94 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ge–O bond lengths are 1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn+4.50+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn+4.50+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+4.50+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+4.50+, and one Ge4+ atom.
DOI: 10.17188/1330381
title: Materials Data on NaMo2P2O9 by Materials Project

description: NaMo2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six MoO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Na–O bond distances ranging from 2.46–2.86 Å. There are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent NaO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Mo–O bond distances ranging from 1.95–2.15 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are four shorter (2.15 Å) and two longer (2.17 Å) Mo–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MoO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There is three shorter (1.53 Å) and one longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent NaO6 octahedra, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–67°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo+3.50+ and one P5+ atom.
DOI: 10.17188/1330382
title: Materials Data on Li3Fe2(GeO4)3 by Materials Project

description: Li3Fe2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.31 Å) and four longer (2.47 Å) Li–O bond lengths. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Fe–O bond lengths are 1.96 Å. Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ge–O bond lengths are 1.78 Å. O is bonded to two equivalent Li, one Fe, and one Ge atom to form a mixture of distorted edge and corner-sharing OLi2FeGe trigonal pyramids.
DOI: 10.17188/1330383
title: Materials Data on LiV2P2O9 by Materials Project

description: LiV2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.82–2.10 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 2.00–2.09 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 corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–52°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one V+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one V+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V+3.50+ and one P5+ atom.
DOI: 10.17188/1330384
title: Materials Data on Na3Fe2(GeO4)3 by Materials Project

description: Na3Fe2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.41 Å) and four longer (2.57 Å) Na–O bond lengths. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Fe–O bond lengths are 1.98 Å. Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ge–O bond lengths are 1.78 Å. O is bonded to two equivalent Na, one Fe, and one Ge atom to form a mixture of distorted edge and corner-sharing ONa2FeGe trigonal pyramids.
DOI: 10.17188/1330387
title: Materials Data on SiC (SG:156) 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: 10.17188/1330388
title: Materials Data on SiC (SG:156) 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