cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267445
title: Materials Data on SrHfO3 by Materials Project

description: SrHfO3 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 8-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.89 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.89 Å) Sr–O bond lengths. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1267446
title: Materials Data on NaScAs2O7 by Materials Project

description: NaScAs2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.34 Å) Na–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.16 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–51°. There is three shorter (1.70 Å) and one longer (1.80 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sc3+, and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent As5+ atoms.
DOI: 10.17188/1267447
title: Materials Data on TiZn(BiO3)2 by Materials Project

description: TiZn(BiO3)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.79 Å) and four longer (1.95 Å) Ti–O bond length. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.91 Å) and four longer (2.12 Å) Zn–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, one Zn2+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiZnBi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1267448
title: Materials Data on BaAl2 by Materials Project

description: BaAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve equivalent Al atoms. All Ba–Al bond lengths are 3.54 Å. Al is bonded to six equivalent Ba and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlBa6Al6 cuboctahedra. All Al–Al bond lengths are 3.02 Å.
DOI: 10.17188/1267449
title: Materials Data on U(SiAu)2 by Materials Project

description: UAu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U6+ is bonded to eight equivalent Si4- atoms to form USi8 hexagonal bipyramids that share corners with sixteen equivalent AuSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, edges with eight equivalent AuSi4 tetrahedra, and faces with four equivalent USi8 hexagonal bipyramids. All U–Si bond lengths are 3.18 Å. Au1+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent USi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, and edges with four equivalent AuSi4 tetrahedra. All Au–Si bond lengths are 2.58 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U6+, four equivalent Au1+, and one Si4- atom. The Si–Si bond length is 2.30 Å.
DOI: 10.17188/1267450
title: Materials Data on KLiZnO2 by Materials Project

description: KLiZnO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.04 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five equivalent K1+, one Li1+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to two equivalent K1+, three equivalent Li1+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1267451
title: Materials Data on HoBi2IO4 by Materials Project

description: HoBi2O4I is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.40 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–I bond lengths are 3.65 Å. O2- is bonded to two equivalent Ho3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OHo2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267482
title: Materials Data on BaCuB2O5 by Materials Project

description: BaCu(B2O5) crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. Cu2+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one B3+ atom.
DOI: 10.17188/1267483
title: Materials Data on Sr2YCoCu2O7 (SG:46) 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: 10.17188/1267484
title: Materials Data on Rb4CO4 by Materials Project

description: Rb4CO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 2.62–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.06 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.43 Å) and two longer (1.46 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom.
DOI: 10.17188/1267485
title: Materials Data on Sr4Al14O25 by Materials Project

description: Sr4Al14O25 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.07 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There is four shorter (1.91 Å) and two longer (2.04 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is two shorter (1.89 Å) and four longer (1.95 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.96 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with five AlO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded to one Sr2+ and three Al3+ atoms to form distorted corner-sharing OSrAl3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Sr2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OSrAl3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Al3+ atoms.
DOI: 10.17188/1267486
title: Materials Data on Sr2I2O by Materials Project

description: Sr2OI2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sr2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and five equivalent I1- atoms. Both Sr–O bond lengths are 2.40 Å. There are a spread of Sr–I bond distances ranging from 3.43–3.75 Å. O2- is bonded to four equivalent Sr2+ atoms to form distorted edge-sharing OSr4 tetrahedra. I1- is bonded in a 5-coordinate geometry to five equivalent Sr2+ atoms.
DOI: 10.17188/1267487
title: Materials Data on BaBiIO2 by Materials Project

description: BaBiO2I crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Ba–O bond lengths are 2.70 Å. There are two shorter (3.65 Å) and two longer (3.78 Å) Ba–I bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.25 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form OBa2Bi2 tetrahedra that share corners with four equivalent OBa2Bi2 tetrahedra, corners with eight equivalent IBa4 tetrahedra, and edges with four equivalent OBa2Bi2 tetrahedra. I1- is bonded to four equivalent Ba2+ atoms to form IBa4 tetrahedra that share corners with four equivalent IBa4 tetrahedra, corners with sixteen equivalent OBa2Bi2 tetrahedra, and edges with four equivalent IBa4 tetrahedra.
DOI: 10.17188/1267488
title: Materials Data on ErBi2IO4 by Materials Project

description: ErBi2O4I is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Er–O bond lengths are 2.39 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–I bond lengths are 3.66 Å. O2- is bonded to two equivalent Er3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OEr2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267489
title: Materials Data on Rb4CO4 by Materials Project

description: Rb4CO4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Rb4CO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–2.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.66 Å) and two longer (2.72 Å) Rb–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.42–1.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom.
DOI: 10.17188/1267490
title: Materials Data on Ba2LaSbO6 by Materials Project

description: Ba2LaSbO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.36 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All La–O bond lengths are 2.37 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Sb–O bond lengths are 2.03 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one La3+, and one Sb5+ atom.
DOI: 10.17188/1267491
title: Materials Data on Na2Cu2TeO6 by Materials Project

description: Na2Cu2TeO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.65 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent NaO6 octahedra and edges with four equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is four shorter (1.95 Å) and two longer (2.03 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, two equivalent Cu2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing ONa2Cu2Te trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Na1+, two equivalent Cu2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing ONa2Cu2Te square pyramids.
DOI: 10.17188/1267492
title: Materials Data on Tl3VS4 by Materials Project

description: Tl3VS4 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two Tl3VS4 frameworks. V5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All V–S bond lengths are 2.17 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent S2- atoms. All Tl–S bond lengths are 3.13 Å. S2- is bonded in a distorted single-bond geometry to one V5+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1267493
title: Materials Data on TbSiCu (SG:194) 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: 10.17188/1267494
title: Materials Data on Rb4CO4 by Materials Project

description: Rb4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with two equivalent RbO5 trigonal bipyramids, an edgeedge with one CO4 tetrahedra, and a faceface with one CO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.67–2.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.24 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.12 Å. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share an edgeedge with one RbO5 trigonal bipyramid and a faceface with one RbO5 trigonal bipyramid. There is three shorter (1.44 Å) and one longer (1.45 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to five Rb1+ and one C4+ atom.
DOI: 10.17188/1267495
title: Materials Data on Ba2CuClO2 (SG:166) 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: 10.17188/1267496
title: Materials Data on Tl2O by Materials Project

description: Tl2O is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Tl2O sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are one shorter (2.57 Å) and two longer (2.59 Å) Tl–O bond lengths. O2- is bonded to six Tl1+ atoms to form edge-sharing OTl6 octahedra.
DOI: 10.17188/1267497
title: Materials Data on Li7MnN4 by Materials Project

description: Li7MnN4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra, edges with two equivalent MnN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.05 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form LiN4 tetrahedra that share corners with four equivalent MnN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.14 Å. In the third Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with four MnN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are one shorter (2.03 Å) and three longer (2.23 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded to four N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent MnN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one MnN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shorter (2.09 Å) and two longer (2.17 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded to four N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with two MnN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one MnN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.21 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four equivalent N+2.50- atoms to form MnN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All Mn–N bond lengths are 1.82 Å. In the second Mn3+ site, Mn3+ is bonded to four equivalent N+2.50- atoms to form MnN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All Mn–N bond lengths are 1.83 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Mn3+ atom. In the second N+2.50- site, N+2.50- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Mn3+ atom.
DOI: 10.17188/1267498
title: Materials Data on K4CO4 by Materials Project

description: K4CO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.51–2.91 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.56–2.90 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.43 Å) and two longer (1.46 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom.