cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753454
title: Materials Data on CeYIn6 by Materials Project

description: CeYIn6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form CeIn12 cuboctahedra that share corners with four equivalent CeIn12 cuboctahedra, corners with eight equivalent YIn12 cuboctahedra, edges with twenty-four InY4In8 cuboctahedra, faces with two equivalent YIn12 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with twelve InCe4In8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.32 Å) Ce–In bond lengths. Y is bonded to twelve In atoms to form YIn12 cuboctahedra that share corners with four equivalent YIn12 cuboctahedra, corners with eight equivalent CeIn12 cuboctahedra, edges with twenty-four InCe4In8 cuboctahedra, faces with two equivalent CeIn12 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with twelve InY4In8 cuboctahedra. All Y–In bond lengths are 3.31 Å. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent Ce and eight equivalent In atoms to form distorted InCe4In8 cuboctahedra that share corners with twelve InCe4In8 cuboctahedra, edges with eight equivalent YIn12 cuboctahedra, edges with sixteen equivalent InCe2Y2In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with fourteen InCe4In8 cuboctahedra. All In–In bond lengths are 3.32 Å. In the second In site, In is bonded to four equivalent Y and eight equivalent In atoms to form distorted InY4In8 cuboctahedra that share corners with twelve InCe4In8 cuboctahedra, edges with eight equivalent CeIn12 cuboctahedra, edges with sixteen equivalent InCe2Y2In8 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with fourteen InCe4In8 cuboctahedra. All In–In bond lengths are 3.31 Å. In the third In site, In is bonded to two equivalent Ce, two equivalent Y, and eight In atoms to form distorted InCe2Y2In8 cuboctahedra that share corners with twelve equivalent InCe2Y2In8 cuboctahedra, edges with four equivalent CeIn12 cuboctahedra, edges with four equivalent YIn12 cuboctahedra, edges with sixteen InCe4In8 cuboctahedra, faces with two equivalent CeIn12 cuboctahedra, faces with two equivalent YIn12 cuboctahedra, and faces with fourteen InCe4In8 cuboctahedra. All In–In bond lengths are 3.31 Å.
DOI: 10.17188/1753455
title: Materials Data on TiSi2 by Materials Project

description: TiSi2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Ti–Si bond distances ranging from 2.59–2.82 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six equivalent Ti and two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Si atoms. All Si–Si bond lengths are 2.52 Å.
DOI: 10.17188/1753456
title: Materials Data on Ba3GaSe4Cl by Materials Project

description: Ba3GaSe4Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Se2- and one Cl1- atom to form distorted BaSe6Cl pentagonal bipyramids that share corners with four equivalent GaSe4 tetrahedra, edges with two equivalent BaSe6Cl pentagonal bipyramids, and an edgeedge with one GaSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.20–3.35 Å. The Ba–Cl bond length is 3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Se2- and two equivalent Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.82 Å. There are one shorter (3.40 Å) and one longer (3.64 Å) Ba–Cl bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent BaSe6Cl pentagonal bipyramids and an edgeedge with one BaSe6Cl pentagonal bipyramid. There are two shorter (2.39 Å) and two longer (2.43 Å) Ga–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.
DOI: 10.17188/1753457
title: Materials Data on V2Bi4O11 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: 10.17188/1753458
title: Materials Data on Ce2Si5Ni3 by Materials Project

description: Ce2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Ce–Si bond distances ranging from 2.93–3.13 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.36 Å) and two longer (2.67 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.34 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ce3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Ce3+, three Ni2+, and two equivalent Si+2.40- atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1753459
title: Materials Data on Na5Nd4Si4O17 by Materials Project

description: Na5Nd4Si4O17 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.95 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.67–2.93 Å. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.65 Å. Si is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Nd, and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, two equivalent Nd, and one Si atom. In the third O site, O is bonded to two equivalent Na and four equivalent Nd atoms to form corner-sharing ONa2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, two equivalent Nd, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four equivalent Na, one Nd, and one Si atom.
DOI: 10.17188/1753462
title: Materials Data on CsSm(PO3)4 by Materials Project

description: CsSm(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.55 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.50 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms.
DOI: 10.17188/1753464
title: Materials Data on Bi2AsO6 by Materials Project

description: Bi2AsO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.65 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.64 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.50+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.50+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.50+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.50+ and one As5+ atom.
DOI: 10.17188/1753465
title: Materials Data on Rb2Mo4O13 by Materials Project

description: Rb2Mo4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.44 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.48 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.31 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Mo6+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms.
DOI: 10.17188/1753466
title: Materials Data on Eu5CdCu2 by Materials Project

description: Eu5Cu2Cd crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 4-coordinate geometry to four equivalent Cu and two equivalent Cd atoms. All Eu–Cu bond lengths are 3.26 Å. Both Eu–Cd bond lengths are 3.72 Å. In the second Eu site, Eu is bonded to three equivalent Cu and two equivalent Cd atoms to form a mixture of distorted face, edge, and corner-sharing EuCd2Cu3 trigonal bipyramids. There are two shorter (3.12 Å) and one longer (3.26 Å) Eu–Cu bond lengths. Both Eu–Cd bond lengths are 3.44 Å. Cu is bonded in a 9-coordinate geometry to eight Eu and one Cu atom. The Cu–Cu bond length is 2.64 Å. Cd is bonded in a 10-coordinate geometry to ten Eu atoms.
DOI: 10.17188/1753467
title: Materials Data on Li13Mn8O24 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: 10.17188/1753468
title: Materials Data on ScCu2Ag by Materials Project

description: ScAgCu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScAgCu2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Cu atoms. Both Sc–Cu bond lengths are 2.48 Å. Ag is bonded in a linear geometry to two equivalent Cu atoms. Both Ag–Cu bond lengths are 2.50 Å. Cu is bonded in a linear geometry to one Sc and one Ag atom.
DOI: 10.17188/1753469
title: Materials Data on LiZnBO3 by Materials Project

description: LiZnBO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with five equivalent ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.29 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with five equivalent LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.08 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Zn2+, and one B3+ atom to form distorted OLi2ZnB trigonal pyramids that share corners with five equivalent OLiZn2B tetrahedra and corners with two equivalent OLi2ZnB trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Zn2+, and one B3+ atom to form distorted OLiZn2B tetrahedra that share corners with two equivalent OLiZn2B tetrahedra and corners with five equivalent OLi2ZnB trigonal pyramids.
DOI: 10.17188/1753470
title: Materials Data on Li2CrFeO4 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: 10.17188/1753471
title: Materials Data on ZrSbRu2 by Materials Project

description: Ru2ZrSb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ru2ZrSb ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Ru atoms. Both Zr–Ru bond lengths are 2.24 Å. Ru is bonded in a linear geometry to one Zr and one Sb atom. The Ru–Sb bond length is 2.51 Å. Sb is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1753472
title: Materials Data on PaHgO3 by Materials Project

description: PaHgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa4+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent HgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.19 Å. Hg2+ is bonded to twelve equivalent O2- atoms to form HgO12 cuboctahedra that share corners with twelve equivalent HgO12 cuboctahedra, faces with six equivalent HgO12 cuboctahedra, and faces with eight equivalent PaO6 octahedra. All Hg–O bond lengths are 3.09 Å. O2- is bonded in a linear geometry to two equivalent Pa4+ and four equivalent Hg2+ atoms.
DOI: 10.17188/1753473
title: Materials Data on TaCo4Si by Materials Project

description: TaCo4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 7-coordinate geometry to twelve Co and one Si atom. There are a spread of Ta–Co bond distances ranging from 2.68–2.90 Å. The Ta–Si bond length is 2.67 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Ta and six equivalent Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Si3 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with twenty CoCo6Si6 cuboctahedra. All Co–Co bond lengths are 2.36 Å. In the second Co site, Co is bonded to six equivalent Co and six equivalent Si atoms to form CoCo6Si6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Si3 cuboctahedra, edges with six equivalent CoCo6Si6 cuboctahedra, and faces with twenty CoTa6Co6 cuboctahedra. All Co–Co bond lengths are 2.28 Å. All Co–Si bond lengths are 2.76 Å. In the third Co site, Co is bonded to three equivalent Ta, six Co, and three equivalent Si atoms to form distorted CoTa3Co6Si3 cuboctahedra that share corners with eighteen CoTa6Co6 cuboctahedra, edges with six equivalent CoTa3Co6Si3 cuboctahedra, and faces with eighteen CoTa6Co6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.42 Å) Co–Co bond lengths. There are one shorter (2.55 Å) and two longer (2.78 Å) Co–Si bond lengths. Si is bonded in a 1-coordinate geometry to one Ta, twelve Co, and three equivalent Si atoms. All Si–Si bond lengths are 2.84 Å.
DOI: 10.17188/1753474
title: Materials Data on MgSb by Materials Project

description: MgSb is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent Sb2- atoms. All Mg–Sb bond lengths are 3.20 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Mg2+ atoms.
DOI: 10.17188/1753475
title: Materials Data on CaNdCrO4 by Materials Project

description: NdCaCrO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.76 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.76 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cr–O bond distances ranging from 1.94–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Cr3+ atoms to form distorted OCa2Nd2Cr2 octahedra that share corners with fourteen OCaNd4Cr octahedra, edges with two equivalent OCa2Nd2Cr2 octahedra, and faces with eight OCaNd4Cr octahedra. The corner-sharing octahedra tilt angles range from 7–53°. In the second O2- site, O2- is bonded to one Ca2+, four equivalent Nd3+, and one Cr3+ atom to form distorted OCaNd4Cr octahedra that share corners with seventeen OCaNd4Cr octahedra, edges with eight OCaNd4Cr octahedra, and faces with four equivalent OCa2Nd2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to four equivalent Ca2+, one Nd3+, and one Cr3+ atom to form distorted OCa4NdCr octahedra that share corners with seventeen OCaNd4Cr octahedra, edges with eight OCaNd4Cr octahedra, and faces with four equivalent OCa2Nd2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.
DOI: 10.17188/1753476
title: Materials Data on LiV(PO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations