cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727053
title: Materials Data on CaMn7O12 by Materials Project

description: CaMn7O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with eight MnO6 octahedra. There are six shorter (2.63 Å) and six longer (2.72 Å) Ca–O bond lengths. There are three inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded in a square co-planar geometry to four O2- atoms. All Mn–O bond lengths are 1.96 Å. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Mn–O bond distances ranging from 1.95–2.05 Å. In the third Mn+3.14+ site, Mn+3.14+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Mn–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn+3.14+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn+3.14+ atoms.
DOI: 10.17188/1727054
title: Materials Data on HfMnN2 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: 10.17188/1727055
title: Materials Data on La(TiAl10)2 by Materials Project

description: Ti2Al20La crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.20 Å) and twelve longer (3.27 Å) La–Al bond lengths. Ti is bonded to twelve Al atoms to form corner-sharing TiAl12 cuboctahedra. There are six shorter (2.62 Å) and six longer (2.85 Å) Ti–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one La, one Ti, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.97 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. All Al–Al bond lengths are 2.87 Å. In the third Al site, Al is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1727056
title: Materials Data on NaNi3P4H8NO16 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: 10.17188/1727057
title: Materials Data on LiScZn2 by Materials Project

description: LiScZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiScZn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Zn atoms. Both Li–Zn bond lengths are 2.65 Å. Sc is bonded in a linear geometry to two equivalent Zn atoms. Both Sc–Zn bond lengths are 2.82 Å. Zn is bonded in a linear geometry to one Li and one Sc atom.
DOI: 10.17188/1727058
title: Materials Data on Ag7AsSe6 by Materials Project

description: Ag7AsSe6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 trigonal pyramids that share corners with two equivalent AsSe4 tetrahedra and corners with six equivalent AgSe4 trigonal pyramids. There are a spread of Ag–Se bond distances ranging from 2.65–2.95 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.54 Å) and one longer (2.58 Å) Ag–Se bond lengths. As5+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with six equivalent AgSe4 trigonal pyramids. There are three shorter (2.38 Å) and one longer (2.39 Å) As–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and one As5+ atom to form corner-sharing SeAg3As trigonal pyramids. In the second Se2- site, Se2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing SeAg3As trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to seven Ag1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.
DOI: 10.17188/1727059
title: Materials Data on VGeN2 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: 10.17188/1727060
title: Materials Data on Dy2MgTiO6 by Materials Project

description: Dy2MgTiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are two shorter (2.09 Å) and four longer (2.10 Å) Mg–O bond lengths. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.81 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Dy3+, and one Ti4+ atom to form distorted corner-sharing ODy2MgTi trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Dy3+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Dy3+, and one Ti4+ atom.
DOI: 10.17188/1727061
title: Materials Data on CoH12(BrO6)2 by Materials Project

description: Co(H2O)6(BrO3)2 is alpha bismuth trifluoride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four cobalt hexahydrate molecules and eight hypobromous acid;dihydrate molecules.
DOI: 10.17188/1727062
title: Materials Data on Li2Ca(SiN2)2 by Materials Project

description: Li2Ca(SiN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.14–2.43 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent N3- atoms. All Ca–N bond lengths are 2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.50 Å) and three longer (2.52 Å) Ca–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three equivalent Li1+, one Ca2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Li1+, two Ca2+, and two equivalent Si4+ atoms.
DOI: 10.17188/1727063
title: Materials Data on Mn2O3F 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: 10.17188/1727064
title: Materials Data on BeO 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: 10.17188/1727065
title: Materials Data on LiMg2In by Materials Project

description: LiMg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 3.00 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent In atoms. All Mg–In bond lengths are 3.00 Å. In is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1727066
title: Materials Data on YZnRh by Materials Project

description: YRhZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to five equivalent Rh atoms. All Y–Rh bond lengths are 2.95 Å. Rh is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.63–2.69 Å. Zn is bonded in a 4-coordinate geometry to four equivalent Rh atoms.
DOI: 10.17188/1727067
title: Materials Data on Mn(PO3)3 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: 10.17188/1727068
title: Materials Data on Mn2IrN3 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: 10.17188/1727069
title: Materials Data on Li2Ti3VO8 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: 10.17188/1727070
title: Materials Data on GdY3 by Materials Project

description: GdY3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve Y atoms to form GdY12 cuboctahedra that share corners with four equivalent GdY12 cuboctahedra, corners with eight equivalent YGd4Y8 cuboctahedra, edges with eight equivalent GdY12 cuboctahedra, edges with sixteen equivalent YGd4Y8 cuboctahedra, faces with four equivalent GdY12 cuboctahedra, and faces with fourteen YGd4Y8 cuboctahedra. All Gd–Y bond lengths are 3.59 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Gd and eight Y atoms to form YGd4Y8 cuboctahedra that share corners with twelve equivalent YGd4Y8 cuboctahedra, edges with eight equivalent GdY12 cuboctahedra, edges with sixteen YGd4Y8 cuboctahedra, faces with four equivalent GdY12 cuboctahedra, and faces with fourteen YGd4Y8 cuboctahedra. All Y–Y bond lengths are 3.59 Å. In the second Y site, Y is bonded to four equivalent Gd and eight equivalent Y atoms to form YGd4Y8 cuboctahedra that share corners with four equivalent YGd4Y8 cuboctahedra, corners with eight equivalent GdY12 cuboctahedra, edges with twenty-four YGd4Y8 cuboctahedra, faces with six equivalent GdY12 cuboctahedra, and faces with twelve YGd4Y8 cuboctahedra.
DOI: 10.17188/1727071
title: Materials Data on YFe6Co5Re by Materials Project

description: YReFe6Co5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to one Re, twelve Fe, and seven Co atoms. The Y–Re bond length is 3.09 Å. There are a spread of Y–Fe bond distances ranging from 3.00–3.22 Å. There are a spread of Y–Co bond distances ranging from 2.98–3.02 Å. Re is bonded in a 10-coordinate geometry to one Y, six Fe, and seven Co atoms. There are four shorter (2.59 Å) and two longer (2.60 Å) Re–Fe bond lengths. There are a spread of Re–Co bond distances ranging from 2.39–2.87 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, one Re, four Fe, and five Co atoms to form a mixture of distorted face, edge, and corner-sharing FeY2Fe4Co5Re cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.42 Å. There are a spread of Fe–Co bond distances ranging from 2.41–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Y, two equivalent Re, four equivalent Fe, and four Co atoms to form a mixture of distorted face, edge, and corner-sharing FeY2Fe4Co4Re2 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.69 Å) Fe–Co bond lengths. In the third Fe site, Fe is bonded to two equivalent Y, four equivalent Fe, and six Co atoms to form a mixture of distorted face, edge, and corner-sharing FeY2Fe4Co6 cuboctahedra. There are four shorter (2.58 Å) and two longer (2.71 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one Y, two equivalent Re, six Fe, and five Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.88 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to one Y, one Re, six Fe, and six Co atoms. Both Co–Co bond lengths are 2.59 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Y, one Re, six Fe, and three Co atoms.
DOI: 10.17188/1727072
title: Materials Data on SrNiGe by Materials Project

description: SrNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to five equivalent Ni and seven equivalent Ge atoms. There are a spread of Sr–Ni bond distances ranging from 2.99–3.57 Å. There are a spread of Sr–Ge bond distances ranging from 3.34–3.63 Å. Ni is bonded in a 5-coordinate geometry to five equivalent Sr, two equivalent Ni, and three equivalent Ge atoms. Both Ni–Ni bond lengths are 2.59 Å. There are two shorter (2.31 Å) and one longer (2.38 Å) Ni–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to seven equivalent Sr and three equivalent Ni atoms.
DOI: 10.17188/1727073
title: Materials Data on I(ClO)4 by Materials Project

description: (O2)2ICl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four oxygen molecules and two ICl4 clusters. In each ICl4 cluster, I is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.48 Å) and two longer (2.50 Å) I–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one I atom. In the second Cl site, Cl is bonded in a single-bond geometry to one I atom.
DOI: 10.17188/1727074
title: Materials Data on Y5Si4 by Materials Project

description: Y5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.86–3.03 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Y–Si bond distances ranging from 3.04–3.68 Å. In the third Y site, Y is bonded to six Si atoms to form distorted corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–Si bond distances ranging from 2.92–3.27 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.52 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom.
DOI: 10.17188/1727075
title: Materials Data on YMg by Materials Project

description: MgY is Tetraauricupride structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Y atoms. There are a spread of Mg–Y bond distances ranging from 3.28–3.31 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1727076
title: Materials Data on ZrUCN by Materials Project

description: UZrCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. U3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form UC3N3 octahedra that share corners with six equivalent ZrC3N3 octahedra, edges with six equivalent UC3N3 octahedra, and edges with six equivalent ZrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All U–C bond lengths are 2.41 Å. All U–N bond lengths are 2.42 Å. Zr4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ZrC3N3 octahedra that share corners with six equivalent UC3N3 octahedra, edges with six equivalent UC3N3 octahedra, and edges with six equivalent ZrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Zr–C bond lengths are 2.38 Å. All Zr–N bond lengths are 2.36 Å. C4- is bonded to three equivalent U3+ and three equivalent Zr4+ atoms to form CZr3U3 octahedra that share corners with six equivalent NZr3U3 octahedra, edges with six equivalent CZr3U3 octahedra, and edges with six equivalent NZr3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. N3- is bonded to three equivalent U3+ and three equivalent Zr4+ atoms to form NZr3U3 octahedra that share corners with six equivalent CZr3U3 octahedra, edges with six equivalent CZr3U3 octahedra, and edges with six equivalent NZr3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1727077
title: Materials Data on Lu2InCu2 by Materials Project

description: Lu2Cu2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent In atoms. There are two shorter (2.83 Å) and four longer (2.84 Å) Lu–Cu bond lengths. All Lu–In bond lengths are 3.29 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Lu, one Cu, and two equivalent In atoms. The Cu–Cu bond length is 2.54 Å. Both Cu–In bond lengths are 3.00 Å. In is bonded to eight equivalent Lu and four equivalent Cu atoms to form a mixture of corner and face-sharing InLu8Cu4 cuboctahedra.
DOI: 10.17188/1727078
title: Materials Data on Pr4C2Br5 by Materials Project

description: Pr4C2Br5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share corners with two equivalent PrC4Br4 hexagonal bipyramids, a cornercorner with one PrCBr5 octahedra, edges with three equivalent PrC4Br4 hexagonal bipyramids, edges with four PrCBr5 octahedra, and faces with three PrC4Br4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.68 Å) and two longer (2.71 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 3.08–3.16 Å. In the second Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share corners with two equivalent PrC4Br4 hexagonal bipyramids, a cornercorner with one PrCBr5 octahedra, edges with three equivalent PrC4Br4 hexagonal bipyramids, edges with four PrCBr5 octahedra, and faces with three PrC4Br4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.67 Å) and two longer (2.71 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 3.09–3.16 Å. In the third Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form PrCBr5 octahedra that share a cornercorner with one PrC4Br4 hexagonal bipyramid, edges with four PrC4Br4 hexagonal bipyramids, and edges with four PrCBr5 octahedra. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 2.99–3.23 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form PrCBr5 octahedra that share a cornercorner with one PrC4Br4 hexagonal bipyramid, edges with four PrC4Br4 hexagonal bipyramids, and edges with four PrCBr5 octahedra. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 2.99–3.20 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.40 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms.
DOI: 10.17188/1727079
title: Materials Data on V2Si2O7 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: 10.17188/1727080
title: Materials Data on Ba3Na2Cr4F20 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: 10.17188/1727081
title: Materials Data on KB(CN)2 by Materials Project

description: KB(CN)2 crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of eight KB(CN)2 ribbons oriented in the (1, 0, 0) direction. K1+ is bonded in a linear geometry to two equivalent N3- atoms. Both K–N bond lengths are 2.60 Å. B3+ is bonded in a distorted linear geometry to two equivalent C1+ atoms. Both B–C bond lengths are 1.44 Å. C1+ is bonded in a linear geometry to one B3+ and one N3- atom. The C–N bond length is 1.20 Å. N3- is bonded in a bent 120 degrees geometry to one K1+ and one C1+ atom.
DOI: 10.17188/1727082
title: Materials Data on TiMn(PO4)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