cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684162
title: Materials Data on MoRhN5ClO4 by Materials Project

description: MoRhN5O4Cl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four MoRhN5O4Cl ribbons oriented in the (1, 0, 0) direction. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–1.95 Å. Rh4+ is bonded in a distorted square pyramidal geometry to five N+0.20- atoms. There are a spread of Rh–N bond distances ranging from 1.73–2.32 Å. There are three inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a distorted water-like geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 1.52 Å. In the second N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Rh4+ and two equivalent O2- atoms. Both N–O bond lengths are 1.36 Å. In the third N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Rh4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mo6+ and one N+0.20- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent N+0.20- atoms.
DOI: 10.17188/1684163
title: Materials Data on Gd2TlZn by Materials Project

description: Gd2ZnTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms. All Gd–Zn bond lengths are 3.24 Å. All Gd–Tl bond lengths are 3.24 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1684165
title: Materials Data on PH9(NO2)2 by Materials Project

description: (NH4)2HPO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonium molecules and two NH4HPO4 ribbons oriented in the (1, 0, 0) direction. In each NH4HPO4 ribbon, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1684167
title: Materials Data on EuNiGe2 by Materials Project

description: EuNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Eu–Ni bond lengths are 3.25 Å. There are a spread of Eu–Ge bond distances ranging from 3.19–3.36 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Eu and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.33–2.45 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Eu, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Ni atoms.
DOI: 10.17188/1684168
title: Materials Data on CrB2Mo by Materials Project

description: MoCrB2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mo3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.28–2.36 Å. Cr3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Cr–B bond distances ranging from 2.23–2.50 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Mo3+, four equivalent Cr3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.81 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Mo3+, three equivalent Cr3+, and two equivalent B3- atoms.
DOI: 10.17188/1684169
title: Materials Data on FeRe3 by Materials Project

description: Re3Fe is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to eight equivalent Re and four equivalent Fe atoms to form ReFe4Re8 cuboctahedra that share corners with four equivalent FeRe12 cuboctahedra, corners with fourteen equivalent ReFe4Re8 cuboctahedra, edges with six equivalent FeRe12 cuboctahedra, edges with twelve equivalent ReFe4Re8 cuboctahedra, faces with four equivalent FeRe12 cuboctahedra, and faces with sixteen equivalent ReFe4Re8 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.70–2.74 Å. There are two shorter (2.69 Å) and two longer (2.72 Å) Re–Fe bond lengths. Fe is bonded to twelve equivalent Re atoms to form FeRe12 cuboctahedra that share corners with six equivalent FeRe12 cuboctahedra, corners with twelve equivalent ReFe4Re8 cuboctahedra, edges with eighteen equivalent ReFe4Re8 cuboctahedra, faces with eight equivalent FeRe12 cuboctahedra, and faces with twelve equivalent ReFe4Re8 cuboctahedra.
DOI: 10.17188/1684170
title: Materials Data on Nd2V2H2Se4O17 by Materials Project

description: (NdV(SeO4)2)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one NdV(SeO4)2 framework. In the NdV(SeO4)2 framework, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.88 Å. V5+ is bonded to five O2- atoms to form distorted edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one V5+, and one Se4+ atom.
DOI: 10.17188/1684171
title: Materials Data on ZnO 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: 10.17188/1684172
title: Materials Data on MnAlP2(HO)15 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: 10.17188/1684173
title: Materials Data on Li2InBi by Materials Project

description: Li2InBi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2InBi ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one In and one Bi atom. The Li–In bond length is 2.95 Å. The Li–Bi bond length is 2.77 Å. In is bonded in a linear geometry to two equivalent Li atoms. Bi is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1684174
title: Materials Data on RbTm2Cl7 by Materials Project

description: RbTm2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.48–3.68 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing TmCl7 pentagonal bipyramids. There are a spread of Tm–Cl bond distances ranging from 2.67–2.75 Å. In the second Tm3+ site, Tm3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing TmCl7 pentagonal bipyramids. There are a spread of Tm–Cl bond distances ranging from 2.67–2.70 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Tm3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Tm3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and two Tm3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Tm3+ atoms.
DOI: 10.17188/1684175
title: Materials Data on Nd5Si3B by Materials Project

description: Nd5BSi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent B3- and five equivalent Si4- atoms. Both Nd–B bond lengths are 2.71 Å. There are a spread of Nd–Si bond distances ranging from 3.12–3.64 Å. In the second Nd3+ site, Nd3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing NdSi6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Nd–Si bond lengths are 3.19 Å. B3- is bonded to six equivalent Nd3+ atoms to form face-sharing BNd6 octahedra. Si4- is bonded in a 9-coordinate geometry to nine Nd3+ atoms.
DOI: 10.17188/1684176
title: Materials Data on PmGdAl2 by Materials Project

description: GdPmAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Gd–Al bond lengths are 3.17 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pm–Al bond lengths are 3.17 Å. Al is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Pm atoms.
DOI: 10.17188/1684177
title: Materials Data on Co3OF5 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: 10.17188/1684178
title: Materials Data on LiMnPO4 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: 10.17188/1684179
title: Materials Data on SrP3NO12 by Materials Project

description: SrP3NO12 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SrP3NO12 ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.67 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.71 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. N is bonded in a water-like geometry to two equivalent O atoms. Both N–O bond lengths are 1.42 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Sr and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one P and one N atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr and two O atoms. There is one shorter (1.41 Å) and one longer (1.72 Å) O–O bond length. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Sr and two equivalent O atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms.
DOI: 10.17188/1684180
title: Materials Data on Mn5OF11 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: 10.17188/1684181
title: Materials Data on Sc7(Mn3Ge4)2 by Materials Project

description: Sc7(Mn3Ge4)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.60–3.01 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four equivalent Mn and five Ge atoms. All Sc–Mn bond lengths are 2.84 Å. There are four shorter (2.87 Å) and one longer (3.25 Å) Sc–Ge bond lengths. In the third Sc site, Sc is bonded in a 7-coordinate geometry to one Mn and six Ge atoms. The Sc–Mn bond length is 2.78 Å. There are a spread of Sc–Ge bond distances ranging from 2.64–2.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to three Sc, six Mn, and two equivalent Ge atoms. There are two shorter (2.49 Å) and four longer (2.66 Å) Mn–Mn bond lengths. Both Mn–Ge bond lengths are 2.57 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Mn and five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.54–2.84 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Sc, three Mn, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent Mn atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.50 Å.
DOI: 10.17188/1684183
title: Materials Data on Li3InF6 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: 10.17188/1684184
title: Materials Data on ReSe2 by Materials Project

description: ReSe2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of four ReSe2 sheets oriented in the (0, 0, 1) direction. Re4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.53 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Re4+ atoms.
DOI: 10.17188/1684185
title: Materials Data on CeEr by Materials Project

description: ErCe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Ce atoms to form ErCe6Er6 cuboctahedra that share corners with eighteen equivalent ErCe6Er6 cuboctahedra, edges with six equivalent ErCe6Er6 cuboctahedra, edges with twelve equivalent CeCe6Er6 cuboctahedra, faces with eight equivalent ErCe6Er6 cuboctahedra, and faces with twelve equivalent CeCe6Er6 cuboctahedra. All Er–Er bond lengths are 3.50 Å. All Er–Ce bond lengths are 3.51 Å. Ce is bonded to six equivalent Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with eighteen equivalent CeCe6Er6 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve equivalent ErCe6Er6 cuboctahedra, faces with eight equivalent CeCe6Er6 cuboctahedra, and faces with twelve equivalent ErCe6Er6 cuboctahedra. All Ce–Ce bond lengths are 3.50 Å.
DOI: 10.17188/1684186
title: Materials Data on CaCo3O7 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: 10.17188/1684187
title: Materials Data on Tb(AsO)2 by Materials Project

description: Tb(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Tb(AsO)2 clusters. Tb4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Tb–O bond lengths are 2.23 Å. As is bonded in a distorted single-bond geometry to one O2- atom. The As–O bond length is 1.77 Å. O2- is bonded in a distorted water-like geometry to one Tb4+ and one As atom.
DOI: 10.17188/1684188
title: Materials Data on Ta2NbTeI7 by Materials Project

description: TaNb2TeI7Ta3TeI7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta3TeI7 sheet oriented in the (0, 0, 1) direction and one TaNb2TeI7 sheet oriented in the (0, 0, 1) direction. In the Ta3TeI7 sheet, there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to one Te2- and five I1- atoms to form distorted edge-sharing TaTeI5 octahedra. The Ta–Te bond length is 2.73 Å. There are a spread of Ta–I bond distances ranging from 2.75–3.07 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to one Te2- and five I1- atoms to form distorted edge-sharing TaTeI5 octahedra. The Ta–Te bond length is 2.73 Å. There are a spread of Ta–I bond distances ranging from 2.75–3.07 Å. Te2- is bonded in a 12-coordinate geometry to three Ta+3.50+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Ta+3.50+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ta+3.50+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ta+3.50+ atoms. In the TaNb2TeI7 sheet, Ta+3.50+ is bonded to one Te2- and five I1- atoms to form distorted TaTeI5 octahedra that share edges with four equivalent NbTeI5 octahedra. The Ta–Te bond length is 2.72 Å. There are a spread of Ta–I bond distances ranging from 2.75–3.05 Å. Nb2+ is bonded to one Te2- and five I1- atoms to form distorted NbTeI5 octahedra that share edges with two equivalent TaTeI5 octahedra and edges with two equivalent NbTeI5 octahedra. The Nb–Te bond length is 2.74 Å. There are a spread of Nb–I bond distances ranging from 2.76–3.06 Å. Te2- is bonded in a 12-coordinate geometry to one Ta+3.50+ and two equivalent Nb2+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Nb2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to one Ta+3.50+ and one Nb2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Nb2+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Ta+3.50+ and one Nb2+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ta+3.50+ and two equivalent Nb2+ atoms.
DOI: 10.17188/1684190
title: Materials Data on Tm2(CN2)3 by Materials Project

description: Tm2(CN2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tm–N bond distances ranging from 2.31–2.49 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.25 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one C4+ atom. In the second N3- site, N3- is bonded to three equivalent Tm3+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NTm3C tetrahedra. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one C4+ atom.
DOI: 10.17188/1684191
title: Materials Data on MnAlCuPd by Materials Project

description: MnPdCuAl is Heusler-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Cu atoms. All Mn–Pd bond lengths are 2.63 Å. All Mn–Cu bond lengths are 2.63 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Pd–Al bond lengths are 2.63 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Cu–Al bond lengths are 2.63 Å. Al is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Cu atoms.
DOI: 10.17188/1684193
title: Materials Data on KBaMnO4 by Materials Project

description: KBaMnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.81–3.28 Å. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.18 Å. Mn is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) Mn–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent K, two equivalent Ba, and one Mn atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent K, two equivalent Ba, and one Mn atom. In the third O site, O is bonded in a distorted single-bond geometry to one K, three equivalent Ba, and one Mn atom.