cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272113
title: Materials Data on ZnSb2(XeF4)6 by Materials Project

description: Zn(XeF2)6(SbF6)2 is Fluorite structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six SbF6 clusters and three Zn(XeF2)6 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In each Zn(XeF2)6 cluster, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.16 Å) Xe–F bond lengths. Zn is bonded in an octahedral geometry to six equivalent F atoms. All Zn–F bond lengths are 2.05 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Xe and one Zn atom.
DOI: 10.17188/1272114
title: Materials Data on CoSb2Br2O3 (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: 10.17188/1272115
title: Materials Data on Cs4CuSi2O7 by Materials Project

description: Cs4CuSi2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.84 Å) Cs–O bond lengths. Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.42 Å. Si4+ is bonded in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.54–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Si4+, and one O2- atom. The O–O bond length is 2.09 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Cs1+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted octahedral geometry to two equivalent Cs1+, two equivalent Si4+, and two equivalent O2- atoms.
DOI: 10.17188/1272116
title: Materials Data on NaMg3Al(MoO4)5 (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: 10.17188/1272117
title: Materials Data on Dy3CuSnS7 by Materials Project

description: Dy3CuSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–3.11 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.40 Å) and three longer (2.42 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Dy3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Cu1+ atom.
DOI: 10.17188/1272118
title: Materials Data on CaAgAs by Materials Project

description: CaAgAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca2+ is bonded to five As3- atoms to form distorted CaAs5 square pyramids that share corners with ten equivalent CaAs5 square pyramids, corners with six equivalent AgAs4 tetrahedra, edges with six equivalent CaAs5 square pyramids, and edges with six equivalent AgAs4 tetrahedra. There are one shorter (3.00 Å) and four longer (3.07 Å) Ca–As bond lengths. Ag1+ is bonded to four As3- atoms to form distorted AgAs4 tetrahedra that share corners with six equivalent CaAs5 square pyramids, corners with ten equivalent AgAs4 tetrahedra, edges with six equivalent CaAs5 square pyramids, and edges with two equivalent AgAs4 tetrahedra. There are two shorter (2.77 Å) and two longer (2.82 Å) Ag–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Ca2+ and six equivalent Ag1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Ca2+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1272119
title: Materials Data on CoSnF6 (SG:148) 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: 10.17188/1272121
title: Materials Data on Ca4Al6O13 by Materials Project

description: Ca4Al6O13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.37 Å) and three longer (2.47 Å) Ca–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Ca2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1272122
title: Materials Data on FeAsS by Materials Project

description: FeAsS is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent As1- and three equivalent S2- atoms to form FeAs3S3 octahedra that share corners with eight equivalent FeAs3S3 octahedra, corners with three equivalent AsFe3S tetrahedra, corners with three equivalent SFe3As tetrahedra, and edges with two equivalent FeAs3S3 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are one shorter (2.38 Å) and two longer (2.41 Å) Fe–As bond lengths. There are a spread of Fe–S bond distances ranging from 2.19–2.21 Å. As1- is bonded to three equivalent Fe3+ and one S2- atom to form AsFe3S tetrahedra that share corners with three equivalent FeAs3S3 octahedra, corners with four equivalent AsFe3S tetrahedra, corners with nine equivalent SFe3As tetrahedra, and an edgeedge with one AsFe3S tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°. The As–S bond length is 2.41 Å. S2- is bonded to three equivalent Fe3+ and one As1- atom to form distorted SFe3As tetrahedra that share corners with three equivalent FeAs3S3 octahedra, corners with four equivalent SFe3As tetrahedra, corners with nine equivalent AsFe3S tetrahedra, and an edgeedge with one SFe3As tetrahedra. The corner-sharing octahedra tilt angles range from 76–77°.
DOI: 10.17188/1272123
title: Materials Data on K4Cu4Cl10O by Materials Project

description: K4Cu4OCl10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.86 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.11–3.59 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to one O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O trigonal bipyramids. The Cu–O bond length is 1.99 Å. There are a spread of Cu–Cl bond distances ranging from 2.27–2.55 Å. In the second Cu2+ site, Cu2+ is bonded to one O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O trigonal bipyramids. The Cu–O bond length is 1.94 Å. There are a spread of Cu–Cl bond distances ranging from 2.25–2.44 Å. O2- is bonded in a tetrahedral geometry to four Cu2+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three K1+ and two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Cu2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three K1+ and two Cu2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1272124
title: Materials Data on S by Materials Project

description: S is alpha-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two S clusters. there are fourteen inequivalent S sites. In the first S site, S is bonded in a bent 120 degrees geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the third S site, S is bonded in a water-like geometry to two S atoms. Both S–S bond lengths are 2.07 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. Both S–S bond lengths are 2.07 Å. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms. In the seventh S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the eighth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the ninth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the tenth S site, S is bonded in a water-like geometry to two S atoms. In the eleventh S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the twelfth S site, S is bonded in a water-like geometry to two S atoms. In the thirteenth S site, S is bonded in a water-like geometry to two S atoms. In the fourteenth S site, S is bonded in a water-like geometry to two S atoms.
DOI: 10.17188/1272125
title: Materials Data on NaSrB5O9 by Materials Project

description: NaSrB5O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.87 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.90 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Sr2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Sr2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+, one Sr2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Sr2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms.
DOI: 10.17188/1272126
title: Materials Data on Mg2BiAsO6 by Materials Project

description: Mg2BiAsO6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with three equivalent AsO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are one shorter (1.97 Å) and four longer (2.08 Å) Mg–O bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.25 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent MgO5 trigonal bipyramids. There is two shorter (1.70 Å) and two longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Bi2 tetrahedra.
DOI: 10.17188/1272127
title: Materials Data on NbTlCl4O by Materials Project

description: NbTlOCl4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 5°. There are one shorter (1.78 Å) and one longer (2.26 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.41–2.43 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.26–3.65 Å. O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1272128
title: Materials Data on K2Ga2B2O7 by Materials Project

description: K2Ga2B2O7 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.29 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.40 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.86 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.86 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.81 Å) and three longer (1.87 Å) Ga–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1272131
title: Materials Data on Y2Si2O7 by Materials Project

description: Y2Si2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent YO8 hexagonal bipyramids, edges with two equivalent YO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.33–2.61 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with six SiO4 tetrahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.26 Å) and two longer (2.34 Å) Y–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO8 hexagonal bipyramids, corners with two equivalent YO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–61°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom.
DOI: 10.17188/1272132
title: Materials Data on SbOF by Materials Project

description: SbOF crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two SbOF sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are two shorter (2.04 Å) and one longer (2.33 Å) Sb–O bond lengths. The Sb–F bond length is 2.07 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.03–2.36 Å. The Sb–F bond length is 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1272133
title: Materials Data on NaLuP2O7 by Materials Project

description: NaLuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.99 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.13–2.25 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 three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Lu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Lu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Lu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one P5+ atom.
DOI: 10.17188/1272134
title: Materials Data on NaMgBO3 by Materials Project

description: NaMgBO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.69 Å. Mg2+ is bonded to six O2- atoms to form face-sharing MgO6 octahedra. There are four shorter (2.10 Å) and two longer (2.14 Å) Mg–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, two equivalent Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Mg2+, and one B3+ atom.
DOI: 10.17188/1272135
title: Materials Data on Ta2MnO6 (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