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DOE OSTI2020

Materials Data on K2In2P2HO10 by Materials Project

K2In2P2HO10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.22 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–3.09 Å. There are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of In–O bond distances ranging from 2.14–2.18 Å. In the second In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of In–O bond distances ranging from 2.15–2.24 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one In, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two K, one In, and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one In, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one In, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, two In, and one H atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two K, one In, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to one K and two In atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one K, one In, and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three K, one In, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two K, one In, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4H5(SeO4)4 by Materials Project

K4H5(SeO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to one H and eight O atoms. The K–H bond length is 2.82 Å. There are a spread of K–O bond distances ranging from 2.78–3.08 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.74–2.97 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to one K and two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.22 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two K and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two K, one H, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one H, and one Se atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one H, and one Se atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one K, one H, and one Se atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three K and one Se atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one K, one H, and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Si3SnO10 by Materials Project

K2SnSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.75–3.25 Å. In the second K site, K is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.35 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K, one Sn, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to two K, one Sn, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Sn, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Sn, and one Si atom. In the fifth O site, O is bonded in an L-shaped geometry to two K atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Sn, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one K, one Sn, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Na(TeO8)4 by Materials Project

K7Na(TeO8)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (3.11 Å) and four longer (3.16 Å) K–O bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.70 Å) and four longer (2.75 Å) K–O bond lengths. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 3.04–3.44 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight equivalent O atoms. All K–O bond lengths are 2.83 Å. Na is bonded to six O atoms to form NaO6 octahedra that share corners with four equivalent TeO5 trigonal bipyramids. There are four shorter (2.30 Å) and two longer (2.61 Å) Na–O bond lengths. Te is bonded to five O atoms to form distorted TeO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one TeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.85–2.11 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.33 Å. In the second O site, O is bonded in a 1-coordinate geometry to two K and one Te atom. In the third O site, O is bonded in a 4-coordinate geometry to three K, one Na, and one O atom. The O–O bond length is 1.30 Å. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one O atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na and two equivalent Te atoms. In the seventh O site, O is bonded in a single-bond geometry to one K and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TeSO10 by Materials Project

K2TeSO10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–3.20 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with three TeO6 octahedra, a cornercorner with one SO4 tetrahedra, an edgeedge with one KO8 hexagonal bipyramid, an edgeedge with one TeO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of K–O bond distances ranging from 2.73–3.13 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent KO8 hexagonal bipyramids and edges with two equivalent KO8 hexagonal bipyramids. There is four shorter (1.93 Å) and two longer (1.94 Å) Te–O bond length. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids. There are a spread of Te–O bond distances ranging from 1.92–1.95 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. In the third O site, O is bonded in a 3-coordinate geometry to two K and one Te atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mo(OF)4 by Materials Project

K2Mo(OF)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of K–O bond distances ranging from 2.80–2.89 Å. There are a spread of K–F bond distances ranging from 2.71–2.98 Å. In the second K site, K is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (2.86 Å) and one longer (2.95 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.67–3.13 Å. Mo is bonded in a distorted pentagonal bipyramidal geometry to three O and four F atoms. There is one shorter (1.71 Å) and two longer (2.01 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 1.99–2.09 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two K, one Mo, and one O atom. The O–O bond length is 1.41 Å. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent K atoms. There are four inequivalent F sites. In the first F site, F is bonded to three K and one Mo atom to form a mixture of distorted corner and edge-sharing FK3Mo tetrahedra. In the second F site, F is bonded to three K and one Mo atom to form a mixture of distorted corner and edge-sharing FK3Mo tetrahedra. In the third F site, F is bonded in a 3-coordinate geometry to two K and one Mo atom. In the fourth F site, F is bonded in a 1-coordinate geometry to three K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cr2AsO10 by Materials Project

K2Cr2AsO10 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.29 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.73–3.23 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.86 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two CrO4 tetrahedra. There is two shorter (1.70 Å) and two longer (1.76 Å) As–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one Cr atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one Cr atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one As atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one As atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Cr, and one As atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one Cr atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one Cr atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Cr atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one Cr, and one As atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Si4SbO11 by Materials Project

K2Si4SbO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.60–3.39 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.73–3.39 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SbO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SbO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SbO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SbO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. Sb is bonded to five O atoms to form SbO5 square pyramids that share corners with four SiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.87–2.16 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Si, and one Sb atom. In the third O site, O is bonded in a 1-coordinate geometry to two K, one Si, and one Sb atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Sb atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Si, and one Sb atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to three K, one Si, and one Sb atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TiSi3O10 by Materials Project

K2TiSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. In the second K site, K is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.79–3.38 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. 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 SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K, one Ti, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Ti, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two K, one Ti, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to three K atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mn(SO6)2 by Materials Project

K2Mn(SO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.74–2.95 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.67–3.21 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.67–3.21 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a square co-planar geometry to four equivalent O atoms. All Mn–O bond lengths are 1.78 Å. In the second Mn site, Mn is bonded in a square co-planar geometry to four equivalent O atoms. All Mn–O bond lengths are 1.98 Å. In the third Mn site, Mn is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Mn–O bond lengths are 1.98 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mn, and one O atom. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mn atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Mn, and one O atom. The O–O bond length is 1.34 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the seventh O site, O is bonded in a distorted linear geometry to one K and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Si3PbO10 by Materials Project

K2PbSi3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.29 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.88–3.35 Å. Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.21 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K, one Pb, and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the third O site, O is bonded in a 1-coordinate geometry to one K, one Pb, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K, one Pb, and one Si atom. In the fifth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two K, one Pb, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent K and two Si atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to two K, one Pb, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Pb, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZrSi3O10 by Materials Project

K2ZrSi3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.76–3.34 Å. In the second K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.91–3.35 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the fifth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two K and two Si atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiP3O10 by Materials Project

K2LiP3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.64–3.19 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Li, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one Li atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Li, and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Li, and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZrSi3O10 by Materials Project

K2ZrSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.82–3.32 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.11 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.17 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the fifth O site, O is bonded in an L-shaped geometry to two K atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3B7PtO20 by Materials Project

K3PtB7O20 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.26 Å. In the second K site, K is bonded to seven O atoms to form distorted KO7 pentagonal bipyramids that share a cornercorner with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of K–O bond distances ranging from 2.70–2.98 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share a cornercorner with one KO7 pentagonal bipyramid and corners with two BO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 1.85–2.04 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PtO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the fifth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PtO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one K, one Pt, and one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Pt and one B atom. In the third O site, O is bonded in a trigonal planar geometry to one Pt and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent K and two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one K and one B atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three K and one Pt atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to three K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

X-ray fluorescence and XANES spectroscopy revealed diverse potassium chemistries and colocalization with phosphorus in the ectomycorrhizal fungus Paxillus ammoniavirescens

Ectomycorrhizal (ECM) fungi play a major role in forest ecosystems and managed tree plantations. Particularly, they facilitate mineral weathering and nutrient transfer towards colonized roots. Among nutrients provided by these fungi, potassium (K) has been understudied compared to phosphorus (P) or nitrogen (N). The ECM fungus Paxillus ammoniavirescens is a generalist species that interacts with the root of many trees and can directly transfer K to them, including loblolly pine. However, the forms of K that ECM fungi can store is still unknown. Here, we used synchrotron potassium X-ray fluorescence (XRF) and K-edge X-ray Absorption Near Edge Structure (XANES) spectroscopy on P. ammoniavirescens growing in axenic conditions to investigate the K chemistries accumulating in the center and the edge of the mycelium. We observed that various K forms accumulated in different part of the mycelium, including K-nitrate (KNO 3 ), K-C-O compounds (such as K-tartrate K 2 (C 4 H 4 O 6 ) and K-oxalate (K 2 C 2 O 4 )), K-S and K-P compounds. Saprotrophic fungi have been shown to excrete carboxylic acids, which in turn play a role in soil mineral weathering. Our finding of several K counter-ions to carboxylic acids may suggest that, besides their direct transfer to colonized roots, K ions can also be involved in the production of compounds necessary for sourcing nutrients from their surrounding environment by ECM fungi. Additionally, this work reveals that XANES spectroscopy can be used to identify the various forms of K accumulating in biological systems.

Ectomycorrhizal symbiosis↗
DOE OSTI2020

Thermoelastic properties of tungsten at simultaneous high pressure and temperature

In this work, the compressional ( P ) and shear wave velocities ( S ) and unit cell volumes (densities) of polycrystalline tungsten (W) have been measured simultaneously up to 10.5 GPa and 1073 K using ultrasonic interferometry in conjunction with x-ray diffraction and x-radiography techniques. Thermoelastic properties of W were derived using different methods. We obtained the isothermal bulk modulus K T 0 = 310.3(1.5) GPa, its pressure derivative K ' T 0 = 4.4(3), its temperature derivative at constant pressure ( ∂ K T / ∂ T ) P = – 0.0138 ( 1 ) GPa K – 1 and at constant volume ( ∂ K T / ∂ T ) V = – 0.0050 GPa K – 1 , the thermal expansion α ( 0, T ) = 1.02(27) × 10 –5 + 7.39(3.2) × 10 –9 T (K –1 ), as well as the pressure derivative of thermal expansion ( ∂ α / ∂ P ) T = – 1.44 ( 1 ) × 10 – 7 K – 1 GP a – 1 based on the high-temperature Birch–Murnaghan equation of state (EOS), the Vinet EOS, and thermal pressure approach. Finite strain analysis allowed us to derive the elastic properties and their pressure/temperature derivatives independent of the choice of pressure scale. A least-squares fitting yielded K S 0 = 314.5(2.5) GPa, K S 0 ' = 4.45(9), (∂ K S /∂ T ) P = – 0.0076(6) GPa K –1 , G 0 = 162.4(9) GPa, G 0 ' = 1.8(1), (∂ G /∂ T ) P = – 0.0175(9) GPa K –1 , and α 298 K = 1.23 × 10 – 5 K – 1 . Fitting current data to the Mie–Grüneisen–Debye EOS with derived θ 0 = 383.4 K yielded γ 0 = 1.81 ( 6 ) and q = 0.3 . The thermoelastic parameters obtained from various approaches are consistent with one another and comparable with previous results within uncertainties. Our current study provides a complete and self-consistent dataset for the thermoelastic properties of tungsten at high P – T conditions, which is important to improve the theoretical modeling of these materials under dynamic conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Mn2O8 by Materials Project

K3Mn2O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.77–3.01 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.76–3.02 Å. In the third K site, K is bonded in a 12-coordinate geometry to six O atoms. There are four shorter (2.84 Å) and two longer (2.85 Å) K–O bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Mn–O bond length. In the second Mn site, Mn is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.63–1.65 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four K and one Mn atom. In the second O site, O is bonded in a distorted single-bond geometry to four K and one Mn atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mn atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one Mn atom. In the fifth O site, O is bonded in a distorted single-bond geometry to four K and one Mn atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one Mn atom.

36 MATERIALS SCIENCE↗