cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662978
title: Materials Data on CoCuH28(SO11)2 by Materials Project

description: Cu(H2O)6CoH12(SO7)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two copper hexahydrate molecules, four water molecules, and two CoH12(SO7)2 clusters. In each CoH12(SO7)2 cluster, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.04–2.12 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom.
DOI: 10.17188/1662979
title: Materials Data on YFe3 by Materials Project

description: YFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.97–3.07 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.97 Å) and twelve longer (3.24 Å) Y–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Y and seven Fe atoms to form a mixture of edge, face, and corner-sharing FeY5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.58 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Y and six equivalent Fe atoms to form FeY6Fe6 cuboctahedra that share corners with twelve equivalent FeY5Fe7 cuboctahedra, edges with six equivalent FeY6Fe6 cuboctahedra, and faces with eighteen equivalent FeY5Fe7 cuboctahedra.
DOI: 10.17188/1662980
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.04 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.11 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to seven Si+1.33- atoms to form distorted edge-sharing MgSi7 octahedra. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.58 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.46 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.40 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.45 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms.
DOI: 10.17188/1662981
title: Materials Data on Li7VO5F 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: 10.17188/1662982
title: Materials Data on CaLaMnNbO6 by Materials Project

description: CaLaNbMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.88 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Mn–O bond distances ranging from 2.17–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Nb5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Nb5+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Nb5+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Nb5+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to one Ca2+, one La3+, one Nb5+, and one Mn2+ atom to form distorted corner-sharing OCaLaMnNb tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one La3+, one Nb5+, and one Mn2+ atom to form distorted corner-sharing OCaLaMnNb tetrahedra.
DOI: 10.17188/1662983
title: Materials Data on Ta4Co by Materials Project

description: Ta4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ta4Co clusters. Ta is bonded in a single-bond geometry to one Co atom. The Ta–Co bond length is 2.25 Å. Co is bonded in a tetrahedral geometry to four equivalent Ta atoms.
DOI: 10.17188/1662984
title: Materials Data on Ba3Ga3P5 by Materials Project

description: Ba3Ga3P5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.19–3.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are three shorter (3.20 Å) and three longer (3.66 Å) Ba–P bond lengths. In the third Ba2+ site, Ba2+ is bonded to six equivalent P3- atoms to form distorted BaP6 octahedra that share corners with twelve equivalent GaP4 tetrahedra and edges with three equivalent GaP4 tetrahedra. All Ba–P bond lengths are 3.18 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with two equivalent GaP4 tetrahedra, an edgeedge with one BaP6 octahedra, and edges with two equivalent GaP4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.48 Å) Ga–P bond lengths. In the second Ga3+ site, Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with two equivalent BaP6 octahedra, corners with two GaP4 tetrahedra, and edges with two GaP4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–65°. There are a spread of Ga–P bond distances ranging from 2.35–2.54 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ga3+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to four Ba2+ and three Ga3+ atoms. In the third P3- site, P3- is bonded to four Ba2+ and two Ga3+ atoms to form a mixture of distorted corner and face-sharing PBa4Ga2 pentagonal pyramids.
DOI: 10.17188/1662985
title: Materials Data on Li3V(CO3)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: 10.17188/1662987
title: Materials Data on La2ZnAs2O by Materials Project

description: La2ZnAs2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2ZnAs2O ribbon oriented in the (0, 0, 1) direction. La3+ is bonded in a distorted linear geometry to one As3- and one O2- atom. The La–As bond length is 3.03 Å. The La–O bond length is 2.10 Å. Zn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Zn–As bond lengths are 2.33 Å. As3- is bonded in a linear geometry to one La3+ and one Zn2+ atom. O2- is bonded in a linear geometry to two equivalent La3+ atoms.
DOI: 10.17188/1662988
title: Materials Data on Bi(CO2)3 by Materials Project

description: Bi(CO2)3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–O bond length. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.92 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.90 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1662989
title: Materials Data on Li6MnV3(PO4)6 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: 10.17188/1662990
title: Materials Data on Cd(BrN)2 by Materials Project

description: NCdN(Br)2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and two NCdN clusters. In each NCdN cluster, Cd2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cd–N bond lengths are 2.57 Å. N3- is bonded in a single-bond geometry to one Cd2+ atom.
DOI: 10.17188/1662991
title: Materials Data on KO2 by Materials Project

description: KO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.69–2.91 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent K and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded to five equivalent K and one O atom to form a mixture of distorted corner and edge-sharing OK5O octahedra. The corner-sharing octahedra tilt angles range from 18–83°.
DOI: 10.17188/1662992
title: Materials Data on Tb2InHg by Materials Project

description: Tb2HgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent In atoms. All Tb–Hg bond lengths are 3.26 Å. All Tb–In bond lengths are 3.26 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. In is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1662993
title: Materials Data on ErMnSi2 by Materials Project

description: ErMnSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Er–Si bond distances ranging from 3.08–3.16 Å. Mn is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mn–Si bond distances ranging from 2.27–2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to six equivalent Er, one Mn, and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Er and four equivalent Mn atoms.
DOI: 10.17188/1662994
title: Materials Data on MgAg2 by Materials Project

description: AgAgMg crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten equivalent Ag atoms. There are a spread of Mg–Ag bond distances ranging from 2.85–3.00 Å. Ag is bonded in a 12-coordinate geometry to five equivalent Mg atoms.
DOI: 10.17188/1662995
title: Materials Data on K2NdAgCl6 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: 10.17188/1662996
title: Materials Data on NaZr(PO4)2 by Materials Project

description: NaZr(PO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.61–2.95 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.65 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.15 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–31°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the eighth O site, O is bonded in a linear geometry to one Zr and one P atom.
DOI: 10.17188/1662997
title: Materials Data on K3MoIO13 by Materials Project

description: K3MoO13I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.62–3.17 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.70–3.20 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–3.17 Å. Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.44 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to three K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 2-coordinate geometry to two K and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Mo, and one I atom. The O–I bond length is 2.12 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one I atom. The O–I bond length is 2.01 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Mo and one I atom. The O–I bond length is 2.02 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to two K and one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.82 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one I atom. The O–I bond length is 1.84 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to two K and one O atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K and one O atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two K atoms. I is bonded in a distorted octahedral geometry to six O atoms.
DOI: 10.17188/1662998
title: Materials Data on Ta8CoSe8 by Materials Project

description: CoTa8Se8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.48 Å. There are one shorter (2.62 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.53 Å. There are one shorter (2.59 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded to two equivalent Co and three Se atoms to form distorted TaCo2Se3 trigonal bipyramids that share corners with two equivalent TaSe6 octahedra, edges with two equivalent TaCo2Se3 trigonal bipyramids, and a faceface with one TaSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Ta–Co bond lengths are 2.48 Å. There are one shorter (2.63 Å) and two longer (2.69 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 5-coordinate geometry to one Co and four Se atoms. The Ta–Co bond length is 2.86 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.74 Å. In the fifth Ta site, Ta is bonded in a 4-coordinate geometry to one Co and five Se atoms. The Ta–Co bond length is 2.95 Å. There are a spread of Ta–Se bond distances ranging from 2.59–3.10 Å. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to one Co and four Se atoms. The Ta–Co bond length is 2.94 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.81 Å. In the seventh Ta site, Ta is bonded to five Se atoms to form distorted TaSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra and edges with two equivalent TaSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.64 Å. In the eighth Ta site, Ta is bonded to six Se atoms to form distorted TaSe6 octahedra that share corners with two equivalent TaCo2Se3 trigonal bipyramids, edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe5 trigonal bipyramids, and a faceface with one TaCo2Se3 trigonal bipyramid. There are a spread of Ta–Se bond distances ranging from 2.60–2.80 Å. Co is bonded in a 9-coordinate geometry to nine Ta atoms. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a pentagonal planar geometry to five Ta atoms. In the second Se site, Se is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the third Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms. In the fourth Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the fifth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the sixth Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the seventh Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the eighth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.
DOI: 10.17188/1662999
title: Materials Data on CsTlO3 by Materials Project

description: CsTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent TlO6 octahedra. All Cs–O bond lengths are 3.21 Å. Tl is bonded to six equivalent O atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–O bond lengths are 2.27 Å. O is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing OCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.