cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723429
title: Materials Data on BaLa2Ti3O10 by Materials Project

description: BaLa2Ti3O10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.75–2.93 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.55–2.94 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–3.02 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Ti–O bond distances ranging from 1.84–2.25 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two La3+, and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one Ti4+ atom.
DOI: 10.17188/1723430
title: Materials Data on Cd2Mo15Se19 by Materials Project

description: Mo15Cd2Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.56 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent MoSe5 square pyramids, corners with two equivalent CdSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.64 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent CdSe5 trigonal bipyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. Cd2+ is bonded to five Se2- atoms to form distorted CdSe5 trigonal bipyramids that share corners with fifteen MoSe5 square pyramids. There are a spread of Cd–Se bond distances ranging from 3.16–3.57 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.27+ and one Cd2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.27+ and one Cd2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.27+ and one Cd2+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms.
DOI: 10.17188/1723432
title: Materials Data on BaReO3 by Materials Project

description: BaReO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent ReO6 octahedra. All Ba–O bond lengths are 2.87 Å. Re4+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Re4+ atoms.
DOI: 10.17188/1723434
title: Materials Data on Nd3Br by Materials Project

description: Nd3Br crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a distorted see-saw-like geometry to four equivalent Br atoms. There are two shorter (3.46 Å) and two longer (3.59 Å) Nd–Br bond lengths. Br is bonded to twelve equivalent Nd atoms to form a mixture of corner and face-sharing BrNd12 cuboctahedra.
DOI: 10.17188/1723435
title: Materials Data on V3AgO8 by Materials Project

description: V3AgO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.12 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.27 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.07 Å. Ag1+ is bonded to six O2- atoms to form edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.39–2.46 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms.
DOI: 10.17188/1723436
title: Materials Data on DyTh2 by Materials Project

description: Th2Dy is alpha La-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded to nine equivalent Th and three equivalent Dy atoms to form ThDy3Th9 cuboctahedra that share corners with three equivalent DyDy6Th6 cuboctahedra, corners with nine equivalent ThDy3Th9 cuboctahedra, edges with nine equivalent DyDy6Th6 cuboctahedra, edges with fifteen equivalent ThDy3Th9 cuboctahedra, faces with six equivalent DyDy6Th6 cuboctahedra, and faces with twelve equivalent ThDy3Th9 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.56 Å) Th–Th bond lengths. All Th–Dy bond lengths are 3.59 Å. Dy is bonded to six equivalent Th and six equivalent Dy atoms to form DyDy6Th6 cuboctahedra that share corners with six equivalent ThDy3Th9 cuboctahedra, corners with six equivalent DyDy6Th6 cuboctahedra, edges with six equivalent DyDy6Th6 cuboctahedra, edges with eighteen equivalent ThDy3Th9 cuboctahedra, faces with six equivalent DyDy6Th6 cuboctahedra, and faces with twelve equivalent ThDy3Th9 cuboctahedra. All Dy–Dy bond lengths are 3.56 Å.
DOI: 10.17188/1723437
title: Materials Data on Be3Tl2Ni2F12 by Materials Project

description: Be3Ni2Tl2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four NiF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Ni–F bond lengths. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Ni–F bond lengths are 2.03 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.86–3.24 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Tl–F bond distances ranging from 2.91–3.22 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+, one Ni2+, and one Tl1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+, one Ni2+, and three Tl1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Be2+, one Ni2+, and two Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Be2+, one Ni2+, and one Tl1+ atom.
DOI: 10.17188/1723438
title: Materials Data on VOF2 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: 10.17188/1723439
title: Materials Data on Tb5S7 by Materials Project

description: Tb5S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to six S atoms to form TbS6 octahedra that share corners with two equivalent TbS6 octahedra, corners with four equivalent TbS7 pentagonal bipyramids, edges with two equivalent TbS6 octahedra, and edges with six equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.69 Å) and four longer (2.77 Å) Tb–S bond lengths. In the second Tb site, Tb is bonded to six S atoms to form TbS6 octahedra that share corners with three TbS6 octahedra, corners with six equivalent TbS7 pentagonal bipyramids, edges with five equivalent TbS6 octahedra, and an edgeedge with one TbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Tb–S bond distances ranging from 2.70–2.83 Å. In the third Tb site, Tb is bonded to seven S atoms to form distorted TbS7 pentagonal bipyramids that share corners with eight TbS6 octahedra, edges with four TbS6 octahedra, edges with two equivalent TbS7 pentagonal bipyramids, and faces with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Tb–S bond distances ranging from 2.75–2.96 Å. There are four inequivalent S sites. In the first S site, S is bonded in a square co-planar geometry to four equivalent Tb atoms. In the second S site, S is bonded to five Tb atoms to form distorted STb5 trigonal bipyramids that share corners with four equivalent STb4 tetrahedra, corners with six STb5 trigonal bipyramids, edges with three equivalent STb4 tetrahedra, and edges with six STb5 trigonal bipyramids. In the third S site, S is bonded to four Tb atoms to form distorted STb4 tetrahedra that share corners with three equivalent STb4 tetrahedra, corners with nine STb5 trigonal bipyramids, and edges with four STb5 trigonal bipyramids. In the fourth S site, S is bonded to five Tb atoms to form STb5 trigonal bipyramids that share corners with five equivalent STb4 tetrahedra, corners with four equivalent STb5 trigonal bipyramids, an edgeedge with one STb4 tetrahedra, and edges with five STb5 trigonal bipyramids.
DOI: 10.17188/1723440
title: Materials Data on Tl3Cu by Materials Project

description: CuTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu is bonded to twelve Tl atoms to form CuTl12 cuboctahedra that share corners with four equivalent CuTl12 cuboctahedra, corners with eight equivalent TlTl8Cu4 cuboctahedra, edges with eight equivalent CuTl12 cuboctahedra, edges with sixteen equivalent TlTl8Cu4 cuboctahedra, faces with four equivalent CuTl12 cuboctahedra, and faces with fourteen TlTl8Cu4 cuboctahedra. There are four shorter (3.23 Å) and eight longer (3.38 Å) Cu–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Cu and eight Tl atoms to form TlTl8Cu4 cuboctahedra that share corners with twelve equivalent TlTl8Cu4 cuboctahedra, edges with eight equivalent CuTl12 cuboctahedra, edges with sixteen TlTl8Cu4 cuboctahedra, faces with four equivalent CuTl12 cuboctahedra, and faces with fourteen TlTl8Cu4 cuboctahedra. There are four shorter (3.23 Å) and four longer (3.38 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent Cu and eight equivalent Tl atoms to form distorted TlTl8Cu4 cuboctahedra that share corners with four equivalent TlTl8Cu4 cuboctahedra, corners with eight equivalent CuTl12 cuboctahedra, edges with twenty-four TlTl8Cu4 cuboctahedra, faces with six equivalent CuTl12 cuboctahedra, and faces with twelve TlTl8Cu4 cuboctahedra.
DOI: 10.17188/1723441
title: Materials Data on NaNd(Si2O5)3 by Materials Project

description: NaNd(Si2O5)3 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Na is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.45 Å) and two longer (2.46 Å) Na–O bond lengths. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.73 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Si atom. In the eleventh O site, O is bonded in a water-like geometry to one Nd and one Si atom.
DOI: 10.17188/1723442
title: Materials Data on Zr3N by Materials Project

description: Zr3N is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded in a square co-planar geometry to four equivalent N atoms. All Zr–N bond lengths are 2.92 Å. N is bonded to twelve equivalent Zr atoms to form a mixture of face and corner-sharing NZr12 cuboctahedra.
DOI: 10.17188/1723444
title: Materials Data on Co3(OF2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1723445
title: Materials Data on Sr3(CoO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1723446
title: Materials Data on K2RbScF6 by Materials Project

description: RbK2ScF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.64 Å. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent ScF6 octahedra. All K–F bond lengths are 3.32 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. F1- is bonded in a distorted linear geometry to one Rb1+, four equivalent K1+, and one Sc3+ atom.
DOI: 10.17188/1723447
title: Materials Data on Y(Fe2Ge)2 by Materials Project

description: YFe4Ge2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Y is bonded to six equivalent Ge atoms to form a mixture of distorted edge and corner-sharing YGe6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.95 Å) and two longer (3.01 Å) Y–Ge bond lengths. Fe is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are two shorter (2.45 Å) and one longer (2.49 Å) Fe–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Fe atoms.
DOI: 10.17188/1723448
title: Materials Data on Mg5Ag by Materials Project

description: Mg5Ag crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with six MgMg8Ag4 cuboctahedra, edges with eight equivalent AgMg10 cuboctahedra, faces with two equivalent AgMg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.19 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ag atoms to form distorted MgMg8Ag4 cuboctahedra that share corners with four equivalent AgMg10 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with four equivalent AgMg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.17 Å. All Mg–Ag bond lengths are 3.07 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ag atoms to form distorted MgMg10Ag2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with six equivalent AgMg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are four shorter (3.06 Å) and two longer (3.17 Å) Mg–Mg bond lengths. Both Mg–Ag bond lengths are 3.05 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and two equivalent Ag atoms. Both Mg–Ag bond lengths are 3.04 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and two equivalent Ag atoms. Both Mg–Ag bond lengths are 3.01 Å. Ag is bonded to ten Mg atoms to form distorted AgMg10 cuboctahedra that share corners with four equivalent MgMg8Ag4 cuboctahedra, corners with four equivalent AgMg10 cuboctahedra, edges with eight equivalent MgMg12 cuboctahedra, faces with four equivalent AgMg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.
DOI: 10.17188/1723449
title: Materials Data on HoTm3 by Materials Project

description: Tm3Ho is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Ho atoms to form TmHo4Tm8 cuboctahedra that share corners with four equivalent HoTm12 cuboctahedra, corners with fourteen equivalent TmHo4Tm8 cuboctahedra, edges with six equivalent HoTm12 cuboctahedra, edges with twelve equivalent TmHo4Tm8 cuboctahedra, faces with four equivalent HoTm12 cuboctahedra, and faces with sixteen equivalent TmHo4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.46–3.57 Å. There are two shorter (3.46 Å) and two longer (3.56 Å) Tm–Ho bond lengths. Ho is bonded to twelve equivalent Tm atoms to form HoTm12 cuboctahedra that share corners with six equivalent HoTm12 cuboctahedra, corners with twelve equivalent TmHo4Tm8 cuboctahedra, edges with eighteen equivalent TmHo4Tm8 cuboctahedra, faces with eight equivalent HoTm12 cuboctahedra, and faces with twelve equivalent TmHo4Tm8 cuboctahedra.
DOI: 10.17188/1723450
title: Materials Data on MoH4O5 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