cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683378
title: Materials Data on La3ScAl8 by Materials Project

description: La3ScAl8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four La and twelve Al atoms. There are three shorter (3.47 Å) and one longer (3.53 Å) La–La bond lengths. There are a spread of La–Al bond distances ranging from 3.32–3.38 Å. In the second La site, La is bonded in a 12-coordinate geometry to three equivalent La, one Sc, and twelve Al atoms. The La–Sc bond length is 3.48 Å. There are a spread of La–Al bond distances ranging from 3.32–3.42 Å. In the third La site, La is bonded in a 12-coordinate geometry to one La, three equivalent Sc, and twelve Al atoms. All La–Sc bond lengths are 3.46 Å. There are a spread of La–Al bond distances ranging from 3.28–3.32 Å. Sc is bonded in a 12-coordinate geometry to four La and twelve Al atoms. There are a spread of Sc–Al bond distances ranging from 3.28–3.31 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four La, two equivalent Sc, and six Al atoms to form a mixture of edge, face, and corner-sharing AlLa4Sc2Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.80–2.88 Å. In the second Al site, Al is bonded to five La, one Sc, and six Al atoms to form a mixture of edge, face, and corner-sharing AlLa5ScAl6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.90 Å. In the third Al site, Al is bonded to three equivalent La, three equivalent Sc, and six Al atoms to form AlLa3Sc3Al6 cuboctahedra that share corners with eighteen AlLa4Sc2Al6 cuboctahedra, edges with six equivalent AlLa3Sc3Al6 cuboctahedra, and faces with eighteen AlLa4Sc2Al6 cuboctahedra. In the fourth Al site, Al is bonded to six La and six Al atoms to form AlLa6Al6 cuboctahedra that share corners with eighteen AlLa4Sc2Al6 cuboctahedra, edges with six equivalent AlLa6Al6 cuboctahedra, and faces with eighteen AlLa4Sc2Al6 cuboctahedra.
DOI: 10.17188/1683379
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: 10.17188/1683380
title: Materials Data on Li3Mn2(PO4)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: 10.17188/1683381
title: Materials Data on BaSrSmCu3O7 by Materials Project

description: BaSrSmCu3O7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.07 Å. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.98 Å. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.43–2.46 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.28 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.10 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the sixth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.33+ atoms to form distorted OSr4Cu2 octahedra that share corners with five OBa4Cu2 octahedra and edges with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu+2.33+ atoms.
DOI: 10.17188/1683382
title: Materials Data on CdBi3 by Materials Project

description: CdBi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cd is bonded to twelve equivalent Bi atoms to form CdBi12 cuboctahedra that share corners with twelve equivalent CdBi12 cuboctahedra, edges with twenty-four equivalent BiCd4Bi8 cuboctahedra, faces with six equivalent CdBi12 cuboctahedra, and faces with twelve equivalent BiCd4Bi8 cuboctahedra. All Cd–Bi bond lengths are 3.50 Å. Bi is bonded to four equivalent Cd and eight equivalent Bi atoms to form BiCd4Bi8 cuboctahedra that share corners with twelve equivalent BiCd4Bi8 cuboctahedra, edges with eight equivalent CdBi12 cuboctahedra, edges with sixteen equivalent BiCd4Bi8 cuboctahedra, faces with four equivalent CdBi12 cuboctahedra, and faces with fourteen equivalent BiCd4Bi8 cuboctahedra. All Bi–Bi bond lengths are 3.50 Å.
DOI: 10.17188/1683383
title: Materials Data on KNiPO10 by Materials Project

description: KNiPO10 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one KNiPO10 sheet oriented in the (1, 0, 0) direction. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.69–3.03 Å. Ni is bonded to five O atoms to form distorted NiO5 square pyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.77–2.15 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NiO5 square pyramids. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one Ni, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ni, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fifth O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.33 Å) and one longer (1.34 Å) O–O bond length. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Ni atom. In the seventh O site, O is bonded in an L-shaped geometry to one Ni and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Ni and one O atom. In the tenth O site, O is bonded in a water-like geometry to one K and one O atom.
DOI: 10.17188/1683384
title: Materials Data on Ca2Y2Si4CO16 by Materials Project

description: Ca2Y2Si4CO16 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.96 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.25–2.51 Å. There are two 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 1.62–1.66 Å. In the second 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 1.62–1.68 Å. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one Y, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Y, and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Y, and one Si atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Y and one C atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Ca, one Y, and one C atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.
DOI: 10.17188/1683385
title: Materials Data on Y3Ga5 by Materials Project

description: Y3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Y–Ga bond distances ranging from 2.87–3.31 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.00–3.33 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Y and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.89 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Y and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–3.08 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Y and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three Ga atoms.
DOI: 10.17188/1683386
title: Materials Data on V(CO3)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: 10.17188/1683387
title: Materials Data on LiNdO3 by Materials Project

description: LiNdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.89 Å. Nd is bonded to twelve equivalent O atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Nd–O bond lengths are 2.67 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Nd atoms.
DOI: 10.17188/1683388
title: Materials Data on Ca2CdHg by Materials Project

description: Ca2HgCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2HgCd ribbons oriented in the (0, 1, 0) direction. Ca is bonded in a linear geometry to one Hg and one Cd atom. The Ca–Hg bond length is 3.40 Å. The Ca–Cd bond length is 3.45 Å. Hg is bonded in a linear geometry to two equivalent Ca atoms. Cd is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1683389
title: Materials Data on Cs2NaAuCl6 by Materials Project

description: Cs2NaAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.79 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.82 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.53 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Au3+ atom.
DOI: 10.17188/1683390
title: Materials Data on Al2(WO4)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: 10.17188/1683392
title: Materials Data on Zr3Ti(PbO3)4 by Materials Project

description: Zr3Ti(PbO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Zr–O bond distances ranging from 2.05–2.23 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.45 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.11 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and three Pb2+ atoms.
DOI: 10.17188/1683393
title: Materials Data on NdGePd2 by Materials Project

description: NdPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ge atoms. There are a spread of Nd–Pd bond distances ranging from 3.08–3.25 Å. There are a spread of Nd–Ge bond distances ranging from 3.10–3.17 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Nd and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.58–2.72 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Pd atoms.
DOI: 10.17188/1683394
title: Materials Data on P3H21C9S2(OF)6 by Materials Project

description: CH2PH(P(CH3)3)2(CF3)2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules, four methylphosphine molecules, eight sulfur trioxide molecules, and eight trimethylphosphine molecules.
DOI: 10.17188/1683395
title: Materials Data on Ni5O4 by Materials Project

description: Ni5O4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 2.06–2.16 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 2.10 Å. O2- is bonded to six Ni+1.60+ atoms to form a mixture of corner and edge-sharing ONi6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1683396
title: Materials Data on La3(NiO3)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: 10.17188/1683397
title: Materials Data on Sc19(RuBr7)4 by Materials Project

description: Sc19(RuBr7)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to one Ru and five Br atoms. The Sc–Ru bond length is 2.58 Å. There are a spread of Sc–Br bond distances ranging from 2.68–3.15 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to one Ru and five Br atoms. The Sc–Ru bond length is 2.54 Å. There are a spread of Sc–Br bond distances ranging from 2.78–3.19 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to one Ru and five Br atoms. The Sc–Ru bond length is 2.53 Å. There are a spread of Sc–Br bond distances ranging from 2.80–3.18 Å. In the fourth Sc site, Sc is bonded to three equivalent Ru and three equivalent Br atoms to form edge-sharing ScRu3Br3 octahedra. All Sc–Ru bond lengths are 2.68 Å. All Sc–Br bond lengths are 2.90 Å. In the fifth Sc site, Sc is bonded to three Ru and three Br atoms to form edge-sharing ScRu3Br3 octahedra. There are one shorter (2.66 Å) and two longer (2.69 Å) Sc–Ru bond lengths. There are two shorter (2.92 Å) and one longer (2.93 Å) Sc–Br bond lengths. In the sixth Sc site, Sc is bonded to six Br atoms to form edge-sharing ScBr6 octahedra. There are a spread of Sc–Br bond distances ranging from 2.66–2.79 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six Sc atoms to form distorted edge-sharing RuSc6 octahedra. In the second Ru site, Ru is bonded to six Sc atoms to form distorted edge-sharing RuSc6 octahedra. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Sc atoms. In the third Br site, Br is bonded in a distorted see-saw-like geometry to four Sc atoms. In the fourth Br site, Br is bonded in a distorted see-saw-like geometry to four Sc atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Sc atoms. In the sixth Br site, Br is bonded in an L-shaped geometry to two equivalent Sc atoms. In the seventh Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Sc atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms.
DOI: 10.17188/1683398
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is quartz (alpha)-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.73 Å) Ce–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1683399
title: Materials Data on Lu6Mn23 by Materials Project

description: Lu6Mn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Lu–Mn bond distances ranging from 2.90–3.01 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted q6 geometry to three equivalent Lu and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.43–2.57 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.49 Å. In the third Mn site, Mn is bonded to four equivalent Lu and eight Mn atoms to form a mixture of corner and face-sharing MnLu4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.59 Å. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Lu and ten Mn atoms. All Mn–Mn bond lengths are 2.88 Å.
DOI: 10.17188/1683400
title: Materials Data on Ba3AlP3 by Materials Project

description: Ba3AlP3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.23–3.75 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 octahedra that share corners with five equivalent BaP6 octahedra, corners with four equivalent AlP4 tetrahedra, edges with eight equivalent BaP6 octahedra, and a faceface with one AlP4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–30°. There are a spread of Ba–P bond distances ranging from 3.30–3.56 Å. Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with eight equivalent BaP6 octahedra, an edgeedge with one AlP4 tetrahedra, and faces with two equivalent BaP6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are two shorter (2.43 Å) and two longer (2.44 Å) Al–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to six Ba2+ and two equivalent Al3+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Al3+ atom.