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DOE OSTI2020

Materials Data on Y2(InPb)3 by Materials Project

Y2(InPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Y is bonded to six In and six Pb atoms to form YIn6Pb6 cuboctahedra that share corners with eight PbY4In4 cuboctahedra, corners with twelve equivalent YIn6Pb6 cuboctahedra, edges with eight PbY4In4 cuboctahedra, edges with twelve InY4In2Pb6 cuboctahedra, faces with two equivalent PbY4In8 cuboctahedra, faces with six equivalent YIn6Pb6 cuboctahedra, and faces with six InY4In2Pb6 cuboctahedra. There are two shorter (3.39 Å) and four longer (3.40 Å) Y–In bond lengths. There are two shorter (3.37 Å) and four longer (3.38 Å) Y–Pb bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Y, two equivalent In, and six Pb atoms to form distorted InY4In2Pb6 cuboctahedra that share corners with eight PbY4In4 cuboctahedra, corners with twelve equivalent InY4In2Pb6 cuboctahedra, edges with four equivalent InY4In4Pb4 cuboctahedra, edges with eight equivalent YIn6Pb6 cuboctahedra, edges with eight PbY4In4 cuboctahedra, faces with two equivalent PbY4In8 cuboctahedra, faces with four equivalent YIn6Pb6 cuboctahedra, and faces with eight InY4In2Pb6 cuboctahedra. Both In–In bond lengths are 3.36 Å. There are two shorter (3.37 Å) and four longer (3.40 Å) In–Pb bond lengths. In the second In site, In is bonded to four equivalent Y, four equivalent In, and four equivalent Pb atoms to form distorted InY4In4Pb4 cuboctahedra that share corners with four equivalent InY4In4Pb4 cuboctahedra, corners with eight equivalent PbY4In4 cuboctahedra, edges with eight equivalent YIn6Pb6 cuboctahedra, edges with eight equivalent InY4In2Pb6 cuboctahedra, edges with eight equivalent PbY4In4 cuboctahedra, faces with four equivalent YIn6Pb6 cuboctahedra, faces with six PbY4In4 cuboctahedra, and faces with eight InY4In2Pb6 cuboctahedra. All In–Pb bond lengths are 3.40 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Y and four equivalent In atoms to form distorted PbY4In4 cuboctahedra that share corners with eight equivalent YIn6Pb6 cuboctahedra, corners with sixteen InY4In2Pb6 cuboctahedra, edges with four equivalent YIn6Pb6 cuboctahedra, edges with four equivalent InY4In2Pb6 cuboctahedra, edges with twelve PbY4In4 cuboctahedra, faces with two equivalent InY4In4Pb4 cuboctahedra, and faces with four equivalent PbY4In4 cuboctahedra. In the second Pb site, Pb is bonded to four equivalent Y and eight In atoms to form PbY4In8 cuboctahedra that share corners with twelve PbY4In8 cuboctahedra, edges with eight equivalent YIn6Pb6 cuboctahedra, edges with eight equivalent InY4In2Pb6 cuboctahedra, edges with eight equivalent PbY4In4 cuboctahedra, faces with four equivalent YIn6Pb6 cuboctahedra, faces with six PbY4In8 cuboctahedra, and faces with eight InY4In2Pb6 cuboctahedra. In the third Pb site, Pb is bonded to four equivalent Y and four equivalent In atoms to form distorted PbY4In4 cuboctahedra that share corners with eight equivalent YIn6Pb6 cuboctahedra, corners with eight equivalent InY4In2Pb6 cuboctahedra, corners with eight equivalent PbY4In8 cuboctahedra, edges with four equivalent YIn6Pb6 cuboctahedra, edges with four equivalent PbY4In4 cuboctahedra, edges with twelve InY4In2Pb6 cuboctahedra, and faces with six PbY4In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPb4 by Materials Project

Pb4Sb crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Pb and three equivalent Sb atoms. All Pb–Pb bond lengths are 3.62 Å. All Pb–Sb bond lengths are 3.37 Å. In the second Pb site, Pb is bonded to twelve Pb atoms to form a mixture of face, edge, and corner-sharing PbPb12 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.56 Å) Pb–Pb bond lengths. Sb is bonded in a distorted hexagonal planar geometry to six equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3Rh4Pb13 by Materials Project

Eu3Rh4Pb13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Pb atoms. All Eu–Rh bond lengths are 3.62 Å. There are four shorter (3.57 Å) and eight longer (3.61 Å) Eu–Pb bond lengths. Rh is bonded in a 9-coordinate geometry to three equivalent Eu and six equivalent Pb atoms. All Rh–Pb bond lengths are 2.79 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to three equivalent Eu, two equivalent Rh, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.18–3.51 Å. In the second Pb site, Pb is bonded in a cuboctahedral geometry to twelve equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPb3 by Materials Project

AlPb3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Al is bonded in a 12-coordinate geometry to twelve Pb atoms. There are a spread of Al–Pb bond distances ranging from 3.41–3.47 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Al and eight equivalent Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.38–3.56 Å. In the second Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Al and eight Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.36–3.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3NO6 by Materials Project

(PbO)3NO3 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of four nitric acid molecules and two PbO sheets oriented in the (0, 0, 1) direction. In each PbO sheet, there are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pb–O bond lengths. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.29 Å) and two longer (2.52 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.29 Å) and two longer (2.50 Å) Pb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four Pb atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O site, O is bonded to four Pb atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O site, O is bonded in a square co-planar geometry to four Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb2Cl3O by Materials Project

Pb2OCl3 crystallizes in the hexagonal P-6 space group. The structure is one-dimensional and consists of one Pb2OCl3 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted bent 120 degrees geometry to two equivalent O and four Cl atoms. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.07 Å. In the second Pb site, Pb is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Pb–O bond length is 2.39 Å. There are two shorter (2.84 Å) and two longer (2.99 Å) Pb–Cl bond lengths. O is bonded in a trigonal planar geometry to three Pb atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to three Pb atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to two equivalent Pb atoms. In the third Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2(TlPb)3 by Materials Project

Ca2(TlPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ca is bonded to six Tl and six Pb atoms to form CaTl6Pb6 cuboctahedra that share corners with twelve equivalent CaTl6Pb6 cuboctahedra, edges with twelve TlCa4Tl4Pb4 cuboctahedra, faces with six equivalent CaTl6Pb6 cuboctahedra, and faces with six TlCa4Tl4Pb4 cuboctahedra. There are a spread of Ca–Tl bond distances ranging from 3.47–3.49 Å. There are four shorter (3.47 Å) and two longer (3.49 Å) Ca–Pb bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Ca, four equivalent Tl, and four equivalent Pb atoms to form distorted TlCa4Tl4Pb4 cuboctahedra that share corners with four equivalent TlCa4Tl4Pb4 cuboctahedra, edges with eight equivalent CaTl6Pb6 cuboctahedra, edges with eight equivalent TlCa4Pb8 cuboctahedra, faces with four equivalent CaTl6Pb6 cuboctahedra, and faces with eight TlCa4Tl4Pb4 cuboctahedra. All Tl–Tl bond lengths are 3.47 Å. All Tl–Pb bond lengths are 3.47 Å. In the second Tl site, Tl is bonded to four equivalent Ca and eight Pb atoms to form TlCa4Pb8 cuboctahedra that share corners with twelve TlCa4Pb8 cuboctahedra, edges with eight equivalent CaTl6Pb6 cuboctahedra, edges with eight equivalent TlCa4Tl4Pb4 cuboctahedra, faces with four equivalent CaTl6Pb6 cuboctahedra, and faces with six TlCa4Pb8 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.50 Å) Tl–Pb bond lengths. In the third Tl site, Tl is bonded to four equivalent Ca, four equivalent Tl, and four equivalent Pb atoms to form distorted TlCa4Tl4Pb4 cuboctahedra that share corners with twelve TlCa4Pb8 cuboctahedra, edges with eight equivalent CaTl6Pb6 cuboctahedra, faces with four equivalent CaTl6Pb6 cuboctahedra, and faces with ten TlCa4Tl4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.46 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Ca and six Tl atoms. In the second Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Ca and four equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmPdPb by Materials Project

SmPdPb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are four shorter (3.13 Å) and one longer (3.19 Å) Sm–Pd bond lengths. There are two shorter (3.31 Å) and four longer (3.44 Å) Sm–Pb bond lengths. In the second Sm site, Sm is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are a spread of Sm–Pd bond distances ranging from 3.12–3.19 Å. There are two shorter (3.31 Å) and four longer (3.44 Å) Sm–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Pb atoms. All Pd–Pb bond lengths are 2.96 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Sm and six Pb atoms. All Pd–Pb bond lengths are 2.88 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to six Sm and four Pd atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPb3S4 by Materials Project

PbSbS2(PbS)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one PbS sheet oriented in the (0, 0, 1) direction and one PbSbS2 sheet oriented in the (0, 0, 1) direction. In the PbS sheet, there are two inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.73–3.05 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.75–3.10 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb+3.33+ atoms to form a mixture of edge and corner-sharing SPb5 square pyramids. In the second S2- site, S2- is bonded in a single-bond geometry to five Pb+3.33+ atoms. In the PbSbS2 sheet, Pb+3.33+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.70–3.04 Å. Sb2- is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Pb+3.33+ and two equivalent Sb2- atoms. In the second S2- site, S2- is bonded in a single-bond geometry to four equivalent Pb+3.33+ and one Sb2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Pb4S6ICl by Materials Project

Pb4As2S6ICl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four S2-, one I1-, and two equivalent Cl1- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.26 Å. The Pb–I bond length is 3.50 Å. Both Pb–Cl bond lengths are 3.66 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four S2-, two equivalent I1-, and one Cl1- atom. There are a spread of Pb–S bond distances ranging from 2.82–3.26 Å. Both Pb–I bond lengths are 3.67 Å. The Pb–Cl bond length is 3.58 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2-, one I1-, and one Cl1- atom. There are a spread of Pb–S bond distances ranging from 2.86–3.53 Å. The Pb–I bond length is 3.14 Å. The Pb–Cl bond length is 3.53 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to six S2-, one I1-, and one Cl1- atom. There are a spread of Pb–S bond distances ranging from 2.88–3.55 Å. The Pb–I bond length is 3.68 Å. The Pb–Cl bond length is 2.78 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.28 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.28 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Pb2+ and one As3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom. I1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. Cl1- is bonded in a distorted single-bond geometry to five Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Pb3 by Materials Project

Ba5Pb3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to five Pb atoms to form a mixture of distorted face, edge, and corner-sharing BaPb5 trigonal bipyramids. There are a spread of Ba–Pb bond distances ranging from 3.65–3.88 Å. In the second Ba site, Ba is bonded in a square co-planar geometry to four equivalent Pb atoms. All Ba–Pb bond lengths are 3.66 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Ba and one Pb atom. The Pb–Pb bond length is 3.11 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GePb3 by Materials Project

Pb3Ge crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded to eight Pb and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing PbGe4Pb8 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.47 Å) Pb–Pb bond lengths. All Pb–Ge bond lengths are 3.47 Å. In the second Pb site, Pb is bonded to eight equivalent Pb and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing PbGe4Pb8 cuboctahedra. All Pb–Ge bond lengths are 3.45 Å. Ge is bonded in a 12-coordinate geometry to twelve Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BePb3 by Materials Project

Be(Pb)3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two beryllium molecules and one Pb framework. In the Pb framework, there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to eight Pb atoms. There are four shorter (3.29 Å) and four longer (3.44 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 12-coordinate geometry to eight equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3(PbS3)2 by Materials Project

Re3(PbS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re sites. In the first Re site, Re is bonded to five S atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.59 Å. In the second Re site, Re is bonded to five S atoms to form a mixture of distorted edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.54 Å. In the third Re site, Re is bonded to five S atoms to form distorted edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.46 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a water-like geometry to two equivalent S atoms. Both Pb–S bond lengths are 3.01 Å. In the second Pb site, Pb is bonded in a 2-coordinate geometry to two S atoms. There are one shorter (2.86 Å) and one longer (3.12 Å) Pb–S bond lengths. In the third Pb site, Pb is bonded in a distorted L-shaped geometry to two equivalent S atoms. Both Pb–S bond lengths are 2.64 Å. There are six inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to three Re atoms. In the second S site, S is bonded in a 3-coordinate geometry to three Re atoms. In the third S site, S is bonded in a 2-coordinate geometry to two Re and two Pb atoms. In the fourth S site, S is bonded in a 4-coordinate geometry to three Re atoms. In the fifth S site, S is bonded in a 3-coordinate geometry to three Re atoms. In the sixth S site, S is bonded in a distorted T-shaped geometry to one Re and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Pb3(O6F)2 by Materials Project

Nb4Pb3(O6F)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Nb–O bond distances ranging from 1.84–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are a spread of Nb–O bond distances ranging from 1.95–2.05 Å. The Nb–F bond length is 2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Nb–O bond distances ranging from 1.81–2.33 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Nb–O bond distances ranging from 1.92–2.10 Å. The Nb–F bond length is 2.10 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.65–2.79 Å. Both Pb–F bond lengths are 2.53 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.90 Å. There are one shorter (2.49 Å) and one longer (2.70 Å) Pb–F bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.96 Å. There are one shorter (2.50 Å) and one longer (2.53 Å) Pb–F bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.28–3.04 Å. The Pb–F bond length is 2.84 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.43–2.97 Å. The Pb–F bond length is 2.57 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.00 Å. There are one shorter (2.36 Å) and one longer (2.65 Å) Pb–F bond lengths. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded to two equivalent Nb5+ and two equivalent Pb2+ atoms to form distorted ONb2Pb2 tetrahedra that share corners with four FPb4 tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Pb2+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form distorted edge-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with two equivalent ONb2Pb2 tetrahedra and an edgeedge with one FPb4 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with two equivalent ONb2Pb2 tetrahedra and an edgeedge with one FPb4 tetrahedra. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Nb5+ and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Nb5+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Co3TePb3O14 by Materials Project

Pb3TeCo3V2O14 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.77 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are twelve inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the second Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.95 Å) and two longer (1.98 Å) Co–O bond length. In the third Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the fourth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (1.96 Å) and two longer (2.04 Å) Co–O bond lengths. In the fifth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the sixth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the seventh Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. In the eighth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. In the ninth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Co–O bond distances ranging from 1.96–2.01 Å. In the tenth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. In the eleventh Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Co–O bond distances ranging from 1.97–2.02 Å. In the twelfth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. There are twelve inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.53 Å) and two longer (2.73 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.06 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.18 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.21 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.96 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.05 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.12 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.19 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.06 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.11 Å. In the twelfth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.15 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the third Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is four shorter (1.96 Å) and two longer (1.97 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. In the sixth Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and three Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and one Pb2+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ and three Pb2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and one Pb2+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one V5+ and thre

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3TeP2Pb3O14 by Materials Project

Pb3TeZn3P2O14 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are twelve inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.96 Å) and two longer (2.03 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.95 Å) and two longer (2.02 Å) Zn–O bond length. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.96 Å) and two longer (2.02 Å) Zn–O bond length. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.96 Å) and two longer (2.03 Å) Zn–O bond length. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.95 Å) and two longer (2.02 Å) Zn–O bond length. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.96 Å) and two longer (2.01 Å) Zn–O bond length. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. In the ninth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. In the tenth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.95 Å) and two longer (2.00 Å) Zn–O bond length. In the eleventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Zn–O bond distances ranging from 1.96–2.04 Å. In the twelfth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. There are twelve inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.76 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.01 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.04 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.00 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.16 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.01 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.03 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.10 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.08 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.91 Å. In the twelfth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.03 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are six inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. All Te–O bond lengths are 1.95 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the fifth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the sixth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. All Te–O bond lengths are 1.95 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, two Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Pb3F by Materials Project

Sr5Pb3F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted square co-planar geometry to six Pb atoms. There are four shorter (3.46 Å) and two longer (4.03 Å) Sr–Pb bond lengths. In the second Sr site, Sr is bonded in a distorted single-bond geometry to five Pb and one F atom. There are a spread of Sr–Pb bond distances ranging from 3.53–3.66 Å. The Sr–F bond length is 2.54 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to ten Sr atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom. The Pb–Pb bond length is 3.16 Å. F is bonded in a tetrahedral geometry to four equivalent Sr atoms.

36 MATERIALS SCIENCE↗